AQ2010 Manual

AquaChem 2010.
1
Users Manual
Water Quality Data Analysis, Plotting, and Modeling
Copyrights 2009, Schlumberger Water Services

Preface
Schlumberger Water Services (SWS) is a recognized leader in the development and application of
innovative groundwater technologies in addition to offering expert services and professional training to
meet the advancing technological requirements of todays groundwater and environmental professionals.
Schlumberger Water Services software consists of a complete suite of environmental software
applications engineered for data management and analysis, modeling and simulation, visualization, and
reporting. Schlumberger Water Services software is currently developed by SWS and sold globally as a
suite of desktop solutions.
For over 18 years, our products and services have been used by firms, regulatory agencies, and
educational institutions around the world. We develop each product to maximize productivity and
minimize the complexities associated with groundwater and environmental projects. To date, we have
over 14,000 registered software installations in more than 85 countries!
Need more information?

If you would like to contact us with comments or suggestions, you can reach us at:
Schlumberger Water Services

460 Phillip Street - Suite 101
Waterloo, Ontario, CANADA, N2L 5J2
Phone: +1 (519) 746-1798

Fax: +1 (519) 885-5262
General Inquiries: sws-info@slb.com
Web: www.swstechnology.com, www.water.slb.com
Obtaining Technical Support
To help us handle your technical support questions as quickly as possible, please have the following
information ready before you call, or include it in a detailed technical support e-mail:
A complete description of the problem including a summary of key strokes and program event
(or a screen capture showing the error message, where applicable)
Product name and version number
Product serial number
Computer make and model number
Operating system and version number
Total free RAM
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Number of free bytes on your hard disk
Software installation directory
Directory location for your current project files
You may send us your questions via e-mail, fax, or call one of our technical support specialists. Please
allow up to two business days for a response. Technical support is available 8:00 am to 5:00 pm EST
Monday to Friday (excluding Canadian holidays).
Phone: +1 (519) 746-1798

Fax: +1 (519) 885-5262
E-mail: sws-support@slb.com
Training and Consulting Services

Schlumberger Water Services offers numerous, high quality training courses globally. Our courses are
designed to provide a rapid introduction to essential knowledge and skills, and create a basis for further
professional development and real-world practice. Open enrollment courses are offered worldwide each
year. For the current schedule of courses, visit: www.swstechnology.com/training or e-mail us at: sws-
training@slb.com.
Schlumberger Water Services also offers expert consulting and peer reviewing services for data
management, groundwater modeling, aqueous geochemical analysis, and pumping test analysis. For
further information, please contact sws-services@slb.com.
Schlumberger Water Services Software

We also develop and distribute a number of other useful software products for the groundwater
professionals, all designed to increase your efficiency and enhance your technical capability, including:
Visual MODFLOW Premium*
Visual MODFLOW 3D-Builder*
Hydro GeoAnalyst*
Aquifer Test Pro*
AquaChem*
GW Contour*
UnSat Suite Plus*
Visual HELP*
Visual PEST-ASP
Visual Groundwater*
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Visual MODFLOW Premium
Visual MODFLOW Premium is a three-dimensional groundwater flow and contaminant transport
modeling application that integrates MODFLOW-2000, SEAWAT, MODPATH, MT3DMS, MT3D99,
RT3D, VMOD 3D-Explorer, WinPEST, Stream Routing Package, Zone Budget, MGO, SAMG, and
PHT3D. Applications include well head capture zone delineation, pumping well optimization, aquifer
storage and recovery, groundwater remediation design, simulating natural attenuation, and saltwater
intrusion.
Visual MODFLOW 3D-Builder

Visual MODFLOW 3D-Builder is the new generation in dynamic conceptual model building. Featuring
a powerful multi-format object/data import tool and tested to work within the latest version of the Visual
MODFLOW modeling environment, Visual MODFLOW 3D-Builder enables you to build impressive
representations of your groundwater system within a single modeling environment. This means you save
hours when building your numerical model
Hydro GeoAnalyst
Hydro GeoAnalyst is an information management system for managing groundwater and environmental
data. Hydro GeoAnalyst combines numerous pre and post processing components into a single program.
Components include, Project Wizard, Universal Data Transfer System, Template Manager, Materials
Specification Editor, Query Builder, QA/QC Reporter, Map Manager, Cross-Section Editor, HGA 3D-
Explorer, Borehole Log Plotter, and Report Editor. The seamless integration of these tools provide the
means for compiling and normalizing field data, analyzing and reporting subsurface data, mapping and
assessing spatial information, and reporting site data.
AquiferTest Pro
AquiferTest Pro, designed for graphical analysis and reporting of pumping test and slug test data, offers
the tools necessary to calculate an aquifer's hydraulic properties such as hydraulic conductivity,
transmissivity, and storativity. AquiferTest Pro is versatile enough to consider confined aquifers,
unconfined aquifers, leaky aquifers, and fractured rock aquifers conditions. Analysis results are
displayed in report format, or may be exported into graphical formats for use in presentations.
AquiferTest Pro also provides the tools for trends corrections, and graphical contouring water table
drawdown around the pumping well.
AquaChem
AquaChem is designed for the management, analysis, and reporting of water quality data. AquaChems
analysis capabilities cover a wide range of functions and calculations frequently used for analyzing,
interpreting and comparing water quality data. AquaChem includes a comprehensive selection of
commonly used plotting techniques to represent the chemical characteristics of aqueous geochemical
and water quality data, as well includes PHREEQC - a powerful geochemical reaction model.
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GW Contour
The GW Contour data interpolation and contouring program incorporates techniques for mapping
velocity vectors and particle tracks. GW Contour incorporates the most commonly used 2D data
interpolation techniques for the groundwater and environmental industry including Natural Neighbor,
Inverse Distance, Kriging, and Bilinear. GW Contour is designed for contouring surface or water levels,
contaminant concentrations, or other spatial data.
UnSat Suite Plus

UnSat Suite Plus seamlessly integrates multiple one-dimensional unsaturated zone flow and solute
transport models into a single, intuitive working environment. Models include SESOIL, VS2DT,
VLEACH, PESTAN, Visual HELP and the International Weather Generator. The combination of models
offers users the ability for simulating the downward vertical flow of water and the migration of dissolved
contaminants through the vadose zone. UnSat Suite Plus includes tools for project management,
generating synthetic weather data, modeling flow and contaminants through the unsaturated zone,
estimating groundwater recharge and contaminant loading rates, and preparing compliance reports.
Visual HELP
Visual HELP is a one-dimensional, unsaturated zone flow modeling application built for optimizing the
hydrologic design of municipal landfills. Visual HELP is based on the US E.P.A . HELP model
(Hydrologic Evaluation of Landfill Performance) and has been integrated into a 32-Bit Windows
application. It combines the International Weather Generator, Landfill Profile Designer, and Report
Editor. Applications include designing landfill profiles, predicting leachate mounding, and evaluating
potential leachate seepage to the groundwater.
Visual PEST-ASP
Visual PEST-ASP combines the powerful parameter estimation capabilities of PEST-ASP, with the
graphical processing and display features of WinPEST. Visual PEST-ASP can be used to assist in data
interpretation, model calibration and predictive analysis by optimizing model parameters to fit a set of
observations. This popular estimation package achieves model independence through its capacity to
communicate with a model through its input and output files.
Visual Groundwater
Visual Groundwater is a visualization software package that delivers high-quality, three-dimensional
representations of subsurface characterization data and groundwater modeling results. Combining
graphical tools for three-dimensional visualization and animation, Visual Groundwater also features a
data management system specifically designed for borehole investigation data. The graphical display
features allow the user to display site maps, discrete data contours, isosurfaces and cross sectional views
of the data.
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Groundwater Instrumentation
Diver-NETZ
Diver-NETZ is an all-inclusive groundwater monitoring network system that integrates high-quality
field instrumentation with the industries latest communications and data management technologies. All
of the Diver-NETZ components are designed to optimize your project workflow from collecting and
recording groundwater data in the field - to project delivery in the office.
*Mark of Schlumberger
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Table of Contents
1. Introduction to AquaChem.......................................................... 1
Installing AquaChem ..................................................................................... 3
System Requirements ...................................................................................................3
Installation ....................................................................................................................3
Stand Alone Installation .................................................................................................................... 3
PHREEQC-I Installation ................................................................................................................... 4
PHREEQC for Windows Installation ............................................................................................... 4
Uninstalling AquaChem ................................................................................ 5
On-Line Help ................................................................................................. 5
Starting AquaChem ....................................................................................... 6
Opening Old Project Sets ..............................................................................................6
AquaChem Interface Layout ......................................................................... 8
Active Samples/Stations Window ..............................................................................10
Sample Details Window .............................................................................................12
Station Details Window ..............................................................................................15
Plots Window ..............................................................................................................16
Table View ..................................................................................................................17
Reports Window .........................................................................................................17
Tools ...........................................................................................................................17
PHREEQC Interface ...................................................................................................18
AquaChem Toolbar ..................................................................................... 18
2. Getting Started............................................................................ 21
Creating a New Database ............................................................................ 21
Importing Data ............................................................................................................25
Assigning Symbols .....................................................................................................27
Creating Plots .............................................................................................. 33
Plot Options ................................................................................................................34
Printing Plots ...............................................................................................................35
Exporting Plots as Graphics File ................................................................................39
Creating Reports .......................................................................................... 40
Parameters tab ................................................................................................................................. 40
Statistics tab .................................................................................................................................... 42
Options tab ...................................................................................................................................... 42
Data tab ........................................................................................................................................... 43
Saving Reports ............................................................................................................44
Printing Reports ..........................................................................................................45
3. AquaChem Menu Commands ................................................... 47

File Menu ..................................................................................................... 47
New .............................................................................................................................47
Open ............................................................................................................................50
Close ...........................................................................................................................51
Save Database .............................................................................................................51
Save as Template ........................................................................................................52
Import ..........................................................................................................................52
Sample/Stations .............................................................................................................................. 52
Time Series Data ............................................................................................................................. 64
Export ..........................................................................................................................66
Image .............................................................................................................................................. 67
ESRI Shapefile ................................................................................................................................ 67
Data ................................................................................................................................................. 69
MODFLOW .................................................................................................................................... 70
KML File ........................................................................................................................................ 72
PDF File .......................................................................................................................................... 74
Remote Database ........................................................................................................75
Link to Remote Database ................................................................................................................ 75
Import Linked Tables ...................................................................................................................... 77
Print .............................................................................................................................78
Template Designer ......................................................................................................78
Template Designer Interface ........................................................................................................... 78
Template Designer Controls ........................................................................................................... 80
Creating New Templates - Example ............................................................................................... 82
Preferences ..................................................................................................................87
General ............................................................................................................................................ 88
Plots ................................................................................................................................................ 90
PHREEQC ...................................................................................................................................... 92
Non-detects ..................................................................................................................................... 93
Database ......................................................................................................................94
Exit ..............................................................................................................................94
Edit Menu .................................................................................................... 94
Cut............................................................................................................................... 95
Copy ............................................................................................................................95
Paste ............................................................................................................................95
Replace ........................................................................................................................95
Find .............................................................................................................................96
View Menu ................................................................................................ 102
Table View ................................................................................................................102
Create ............................................................................................................................................ 102
Default .......................................................................................................................................... 107
Contaminants ................................................................................................................................ 107
Options ......................................................................................................................107
Options - Active List ..................................................................................................................... 107
Options - Sample Details .............................................................................................................. 108
Options - Table View .................................................................................................................... 109
Options - Plots .............................................................................................................................. 109
Options - Reports .......................................................................................................................... 109
Filter Menu ................................................................................................ 109
Show All ....................................................................................................................................... 110
Show only selected ....................................................................................................................... 110
Omit selected ................................................................................................................................ 110
Invert Selection ............................................................................................................................. 110
Select Associated Samples/Stations .............................................................................................. 110
Open Selection .............................................................................................................................. 111
Save Selection ............................................................................................................................... 111
Stations/Samples Menu ............................................................................. 112
New ...........................................................................................................................112
Clone .........................................................................................................................113
Edit ............................................................................................................................114
Delete ........................................................................................................................114
Assign Symbol ..........................................................................................................114
Creating New Symbols ................................................................................................................. 118
Auto Generate Symbols ................................................................................................................ 119
Assign Station ...........................................................................................................120
Representative On / Off ............................................................................................121
Count Selected ..........................................................................................................121
Goto next Selected (CTRL+S) ..................................................................................122
Plots Menu ................................................................................................. 122
New ...........................................................................................................................122
Open Configuration ..................................................................................................122
Save Configuration ...................................................................................................122
Close All Plots ..........................................................................................................122
List of Plots ...............................................................................................................122
Define Symbol or Line .............................................................................................124
Show Sample Data ....................................................................................................124
Identify Plot Data ......................................................................................................124
None .............................................................................................................................................. 125
Selected Plot ................................................................................................................................. 125
All plots ......................................................................................................................................... 125
Reports Menu ............................................................................................ 125
Compare Sample .......................................................................................................126
Mix Samples .............................................................................................................126
Water Quality Standards ...........................................................................................126
Rock Source Deduction ............................................................................................126
Statistics ....................................................................................................................126
Summary Statistics ....................................................................................................................... 126
Correlation Matrix ........................................................................................................................ 127
Trend Analysis .............................................................................................................................. 127
Outlier Tests .................................................................................................................................. 127
Tests for normality ........................................................................................................................ 127
Sample Summary ......................................................................................................127
GeoThermometers ....................................................................................................127
Isotopes .....................................................................................................................127
Report Designer ........................................................................................................127
Tools Menu ................................................................................................ 128
Calculators ................................................................................................................128
Aquachem Function ...................................................................................................................... 128
Decay Calculator ........................................................................................................................... 128
Find Missing Major Ion ................................................................................................................ 128
Formula Weight Calculator .......................................................................................................... 129
Volume Concentration Converter ................................................................................................. 129
Special Conversions ...................................................................................................................... 129
Species Converter ......................................................................................................................... 129
Unit Calculator .............................................................................................................................. 129
Calculate facies ............................................................................................................................. 129
Corrosion and Scaling ................................................................................................................... 129
Oxygen solubility .......................................................................................................................... 129
QA/QC ......................................................................................................................129
Reliability Check .......................................................................................................................... 129
Compare Duplicates ...................................................................................................................... 130
Find Duplicates ............................................................................................................................. 130
Highlight Non-detects ................................................................................................................... 130
Highlight outliers .......................................................................................................................... 131
Highlight Duplicates ..................................................................................................................... 131
Look Up Tables ........................................................................................................131
Degradation Rates ......................................................................................................................... 131
PHREEQC Phases ........................................................................................................................ 131
Periodic Table ............................................................................................................................... 131
Water Standards ............................................................................................................................ 131
Links ............................................................................................................................................. 131
Organic Compounds ..................................................................................................................... 131
Preservation Methods ................................................................................................................... 132
Modeling ...................................................................................................................132
Calculate Saturation Indices and Activities .................................................................................. 132
Calculate pH ................................................................................................................................. 132
Calculate Eh .................................................................................................................................. 132
Alk > HCO3, CO3 ........................................................................................................................ 132
Equilibrate with Minerals ............................................................................................................. 133
PHREEQC (Basic) ........................................................................................................................ 133
PHREEQC (Advanced) ................................................................................................................ 133
Generate PHT3D Input ................................................................................................................. 134
Window Menu ........................................................................................... 134
Tile Vertical .................................................................................................................................. 134
Tile Horizontal .............................................................................................................................. 134
Cascade ......................................................................................................................................... 134
Arrange Icons ................................................................................................................................ 134
Help Menu ................................................................................................. 134
Contents ........................................................................................................................................ 134
Index ............................................................................................................................................. 134
About ............................................................................................................................................ 134
The AquaChem Database .......................................................................... 136
Parameters .................................................................................................................138
Station Description Parameters ..................................................................................................... 138
Sample Description Parameters .................................................................................................... 139
Measured Parameters .................................................................................................................... 139
Analysis metadata ......................................................................................................................... 139
Modeled Parameters ..................................................................................................................... 139
Parameter Details .......................................................................................................................... 140
Adding/Creating New Parameters ................................................................................................ 144
Deleting Parameters ...................................................................................................................... 146
Exporting Parameters .................................................................................................................... 146
Update Parameters ........................................................................................................................ 147
Mandatory Parameters .................................................................................................................. 147
Parameter Groups .....................................................................................................148
Creating New Parameter Groups .................................................................................................. 149
Chemicals Master Table ...........................................................................................151
Importing Parameters .................................................................................................................... 151
Aliases .......................................................................................................................154
Lookup Tables ..........................................................................................................155
Water Quality Standards ...........................................................................................157
Creating New Water Quality Standards ........................................................................................ 160
Ranges .......................................................................................................................165
Creating a New Range .................................................................................................................. 166
Thermometers ...........................................................................................................167
Creating a New Geothermometer ................................................................................................. 169
Calculations ..............................................................................................................169
Isotopes ......................................................................................................................................... 170
Geothermal Gradient ..................................................................................................................... 170
Water Type (major ion definition) ................................................................................................ 171
Functions ....................................................................................................................................... 172
4. Plots............................................................................................ 183
Common Plot Features .............................................................................. 184
Title Dialogue ...........................................................................................................186
Plot Title ....................................................................................................................................... 186
Position ......................................................................................................................................... 186
Alignment ..................................................................................................................................... 186
Shift From Axis ............................................................................................................................ 186
Symbols Dialogue .....................................................................................................188
Show frame ................................................................................................................................... 188
Edit frame ..................................................................................................................................... 189
Scaled Symbol Size frame ............................................................................................................ 189
Legend dialogue ........................................................................................................190
Title frame ..................................................................................................................................... 190
Contents frame .............................................................................................................................. 191
Frame frame .................................................................................................................................. 191
Line Dialogue ...........................................................................................................191
Equation tab .................................................................................................................................. 192
Line Properties tab ........................................................................................................................ 193
Format dialogue ........................................................................................................194
Axis ............................................................................................................................................... 194
Minimum/Maximum ..................................................................................................................... 194
Labelled Ticks ............................................................................................................................... 194
Label Angle ................................................................................................................................... 194
Minor Ticks ................................................................................................................................... 195
Format ........................................................................................................................................... 195
Title ............................................................................................................................................... 195
Log Scale ...................................................................................................................................... 195
Labels dialogue .........................................................................................................195
Parameter frame ............................................................................................................................ 196
Edit Label frame ........................................................................................................................... 196
Position frame ............................................................................................................................... 197
Plot Configurations .................................................................................... 197
Save, Show, and Identify Plot Data ........................................................... 198
Show Sample Data ........................................................................................................................ 198
Identify Plot Data .......................................................................................................................... 199
Printing and Exporting Plots ..................................................................... 199
Export as Metafile .....................................................................................................200
Copy Plot to Clipboard .............................................................................................200
Printing ......................................................................................................................201
Arranging the Plots ....................................................................................................................... 202
Print Preview Window .................................................................................................................. 202
Selecting a Print Template ............................................................................................................ 203
Plot Details ................................................................................................ 204
Box and Whisker ......................................................................................................205
X-Axis frame ................................................................................................................................ 205
Y-Axis frame ................................................................................................................................ 209
Plot frame ...................................................................................................................................... 209
Depth Profile .............................................................................................................210
X-Axis and Y-Axis frames ........................................................................................................... 211
Plot frame ...................................................................................................................................... 211
Detection summary ...................................................................................................211
Axis frame ..................................................................................................................................... 212
Parameters frame .......................................................................................................................... 212
Plot frame ...................................................................................................................................... 212
Durov Plot .................................................................................................................212
Cations and Anions frames ........................................................................................................... 213
Plot frame ...................................................................................................................................... 214
Right Plot frame ............................................................................................................................ 214
Bottom Plot ................................................................................................................................... 214
Geothermometer Plot ................................................................................................214
Axis frame ..................................................................................................................................... 216
Plot frame ...................................................................................................................................... 216
Thermometer List ......................................................................................................................... 216
Giggenbach Triangle .................................................................................................216
Giggenbach Triangle frame .......................................................................................................... 217
Plot frame ...................................................................................................................................... 217
Histogram ..................................................................................................................217
X-Axis frame ................................................................................................................................ 218
Y-Axis frame ................................................................................................................................ 218
Plot frame ...................................................................................................................................... 219
Ludwig-Langelier Plot ..............................................................................................219
Plot frame ...................................................................................................................................... 220
Map Plot ....................................................................................................................220
Axis tab ......................................................................................................................................... 221
Symbols tab ................................................................................................................................... 223
Pie Chart tab .................................................................................................................................. 226
Radial Diagram tab ....................................................................................................................... 227
Stiff Diagram tab .......................................................................................................................... 228
Meteoric Water Line (MWL) Plot ............................................................................229
Plot frame ...................................................................................................................................... 230
Pie Plot ......................................................................................................................230
Sample .......................................................................................................................................... 231
Plot frame ...................................................................................................................................... 233
Piper Plot ...................................................................................................................233
Cations and Anions frames ........................................................................................................... 234
Plot frame ...................................................................................................................................... 234
Probability plot .........................................................................................................234
X-Axis frame ................................................................................................................................ 235
Y-Axis frame ................................................................................................................................ 235
Plot frame ...................................................................................................................................... 235
Quantile Plot .............................................................................................................235
X-Axis frame ................................................................................................................................ 236
Y-Axis frame ................................................................................................................................ 236
Plot frame ...................................................................................................................................... 236
Radial Plot .................................................................................................................236
Sample .......................................................................................................................................... 237
Axes frame .................................................................................................................................... 238
Filling options frame ..................................................................................................................... 238
Scatter Plot ................................................................................................................238
Plot frame ...................................................................................................................................... 239
Schoeller Plot ............................................................................................................240
X-Axis frame ................................................................................................................................ 241
Y-Axis frame ................................................................................................................................ 241
Plot frame ...................................................................................................................................... 241
Stacked Bars .............................................................................................................241
Stiff Plot ....................................................................................................................242
Sample .......................................................................................................................................... 243
Axis frame ..................................................................................................................................... 244
Plot frame ...................................................................................................................................... 244
Ternary Plot ..............................................................................................................244
Plot frame ...................................................................................................................................... 245
Time Series (Statistics Summary) .............................................................................245
Parameter ...................................................................................................................................... 246
Statistics frame .............................................................................................................................. 246
Axis frame ..................................................................................................................................... 247
Plot Frame ..................................................................................................................................... 247
Time Series Plot ........................................................................................................247
Parameter Properties frame ........................................................................................................... 248
Axis frame ..................................................................................................................................... 249
Plot Frame ..................................................................................................................................... 249
Station Properties frame ................................................................................................................ 250
Axis frame ..................................................................................................................................... 251
Plot Frame ..................................................................................................................................... 251
Wilcox Plot ...............................................................................................................252
Plot frame ...................................................................................................................................... 252
5. Reports ....................................................................................... 255

Common Report Features .......................................................................... 255
Compare Sample ....................................................................................... 258
Mix Samples .............................................................................................. 261
Water Quality Standards ............................................................................ 264
Hardness Dependent Standards ................................................................. 265
Creating a New Standard .............................................................................................................. 266
Rock Source Deduction ............................................................................. 269
Statistics ..................................................................................................... 271
Summary Statistics ...................................................................................................271
Correlation Matrix ....................................................................................................279
Trend Analysis ..........................................................................................................281
Stations & Parameters ................................................................................................................... 282
Options .......................................................................................................................................... 286
Results ........................................................................................................................................... 288
Creating Plots ................................................................................................................................ 289
Saving the Results ......................................................................................................................... 291
Outlier tests ...............................................................................................................291
Options .......................................................................................................................................... 293
Results ........................................................................................................................................... 296
Creating Plots ................................................................................................................................ 297
Tests for Normality ...................................................................................................298
Options .......................................................................................................................................... 300
Results ........................................................................................................................................... 301
Creating Plots ................................................................................................................................ 302
Alert Levels ...............................................................................................................302
ASample Summary .................................................................................... 303
Thermometers ............................................................................................ 305
Isotopes ...................................................................................................... 305
Report Designer ......................................................................................... 305
General Features .......................................................................................................306
Designing a New Report - Example .........................................................................307
Type .............................................................................................................................................. 311
Span next ....................................................................................................................................... 311
Alignment ..................................................................................................................................... 311
Text ............................................................................................................................................... 312
Sample Description ....................................................................................................................... 312
Station Description ....................................................................................................................... 312
Measured/Modeled Parameter ...................................................................................................... 312
Ratio .............................................................................................................................................. 312
Guideline Level 1, 2, and 3 ........................................................................................................... 313
Function Value .............................................................................................................................. 313
Range Name .................................................................................................................................. 313
Thermometer ................................................................................................................................. 314
Designing a New Report continued .......................................................................................... 314
6. Tools........................................................................................... 323
Calculators and Converters ........................................................................ 324
AquaChem Function .................................................................................................324
Decay Calculator .......................................................................................................325
Sample .......................................................................................................................................... 325
Parameter ...................................................................................................................................... 326
Half-Life ....................................................................................................................................... 326
Time Unit ...................................................................................................................................... 326
Concentration Unit ........................................................................................................................ 326
Problem Type ................................................................................................................................ 327
Problem Type 1 ............................................................................................................................. 327
Problem Type 2 ............................................................................................................................. 327
Problem Type 3 ............................................................................................................................. 328
Find Missing Major Ion ............................................................................................328
Formula Weight Calculator ......................................................................................329
Volume Concentration Converter .............................................................................330
Special Conversions ..................................................................................................331
Examples: ...................................................................................................................................... 332
Species Converter .....................................................................................................333
Unit Calculator ..........................................................................................................334
Calculate facies .........................................................................................................335
Corrosion & Scaling .................................................................................................336
Oxygen Solubility .....................................................................................................338
QA/QC ....................................................................................................... 339
Reliability Check ......................................................................................................339
Compare Duplicates ..................................................................................................341
Find Duplicates .........................................................................................................343
Highlight Nondetects ................................................................................................343
Highlight Outliers .....................................................................................................344
Highlight Duplicates .................................................................................................344
LookUp Tables .......................................................................................... 344
Degradation Rates .....................................................................................................345
PHREEQC Phases ....................................................................................................345
Periodic Table ...........................................................................................................346
Water Standards ........................................................................................................346
Time Series ...............................................................................................................346
Links .........................................................................................................................347
Organic Compounds .................................................................................................347
Preservation Methods ...............................................................................................347
Modeling .................................................................................................... 347
Calculate Saturation Indices and Activities ..............................................................349
Calculate pH .............................................................................................................352
Example ........................................................................................................................................ 353
Calculate Eh ..............................................................................................................353
Equilibrate with Minerals .........................................................................................354
PHREEQC (Basic) ....................................................................................................356
PHREEQC (Advanced) ............................................................................................357
PHREEQC-Interactive .................................................................................................................. 358
PHREEQC for Windows .............................................................................................................. 359
Generate PHT3D Input .............................................................................................360
Create Input Files .......................................................................................................................... 362
General Tab ................................................................................................................................... 363
Solutions tab ................................................................................................................................. 364
Aquifer tab .................................................................................................................................... 365
Preview Tab .................................................................................................................................. 369
7. Geochemical Modeling with PHREEQC (Basic) ................... 371

AquaChem Interface to PHREEQC .......................................................... 371
Preferences for PHREEQC .......................................................................................372
The PHREEQC Thermodynamic Database Link .....................................................373
PHREEQC Window Layout ...................................................................... 374
General .......................................................................................................................................... 376
Surface Complexation ................................................................................................................... 376
Exchange Capacity ....................................................................................................................... 376
Mineral Assemblage ..................................................................................................................... 377
General .......................................................................................................................................... 377
Reaction Temperature ................................................................................................................... 378
Output ........................................................................................................................................... 378
Save Options ................................................................................................................................. 380
Creating PHREEQC Input Files ................................................................ 380
Simulation - Steps .....................................................................................................380
Add Initial Conditions .................................................................................................................. 382
Forward Modeling ........................................................................................................................ 382
Equilibrium Phases ...................................................................................................382
Exchange Assemblage ..............................................................................................384
Gas Phase Assemblage .............................................................................................386
Adding Solutions ......................................................................................................389
Using Samples from your AquaChem Database .......................................................................... 390
Adding Pure Water ....................................................................................................................... 390
Solution Properties ........................................................................................................................ 390
General .......................................................................................................................................... 391
Concentrations .............................................................................................................................. 392
Surface Assemblage ..................................................................................................393
Mix Solutions ............................................................................................................395
Reactions ...................................................................................................................396
Running PHREEQC Simulation ................................................................ 400
8. References.................................................................................. 401
9. Appendices ................................................................................ 407
Appendix A: Troubleshooting and Frequently Asked Questions .............. 407
Appendix B: Configuring an ODBC Connection ..................................... 409
Appendix C: Trend Analysis Tests ............................................................ 413
Linear Regression ......................................................................................................................... 413
Sens Test ...................................................................................................................................... 413
Mann-Kendall Test ....................................................................................................................... 415
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1
Introduction to AquaChem
AquaChem is a software package developed specifically for graphical and numerical
analysis and modeling of water quality data. It features a fully customizable database of
physical and chemical parameters and provides a comprehensive selection of analysis
tools, calculations, and graphs for interpreting water quality data.
AquaChem's data analysis capabilities cover a wide range of functionalities and
calculations including unit conversions, charge balances, sample comparison and
mixing, statistical summaries, trend analyses, and much more. AquaChem also
comprises a customizable database of water quality standards with up to three different
action levels for each parameter. Any samples exceeding the selected standard are
automatically highlighted with the appropriate action level color for easily identifying
and qualifying potential problems.
These powerful analytical capabilities are complemented by a comprehensive selection
of commonly used plotting techniques to represent the chemical characteristics of water
quality data. The plot types available in AquaChem include:
Correlation plots: X-Y Scatter, Ludwig-Langelier, Wilcox, Depth Profile
Summary plots: Box and Whisker (Grouped, Multiple Parameters, Multiple
Stations, Time), Frequency Histogram, Quantile, Detection summary, Meteoric
Water Line, Stacked Bars
Multiple parameter plots: Piper, Durov, Ternary, Schoeller
Time-Series plots (multiple parameters, multiple stations, statistical)
Geothermometer and Giggenbach plot
Detection summary plot
Probability plots
Single sample plots: Radial, Stiff, and Pie
Thematic Map plots: Bubble, Pie, Radial and Stiff plots at sample locations
Each of these plots provides a specific interpretation of the many complex interactions
between the groundwater and aquifer materials, and identifies important data trends and
groupings.
In addition, AquaChem features a built-in link to the popular geochemical modeling
program PHREEQC for calculating equilibrium concentrations (or activities) of
1
chemical species in solution and saturation indices of solid phases in equilibrium with a
solution. For more advanced simulations, you may link to the USGS programs
PHREEQCI or PHREEQC for Windows, and use your AquaChem samples as input
solutions for these modeling utilities.
Once you start using AquaChem, you will see that it is truly one of the most powerful
tools available for interpretation, analysis and modeling of any water quality data set.
2 Chapter 1: Introduction to AquaChem

1.1 Installing AquaChem
1.1.1 System Requirements

To run AquaChem you require the following minimum system configuration:
A CD-ROM drive for software installation
A hard drive, with at least 35 MB free space
A local or network printer installed
A Pentium processor or better, with recommended amount of RAM installed to
run the operating system
XP SP3 Professional, Windows Vista (Business, Ultimate, Enterprise),
Windows 7 (Professional, Ultimate, Enterprise), 32-bit or 64-bit. Note:
Currently, SWS does not support Home Premium, Home Basic, or Starter
versions.
A Microsoft compatible mouse
Minimum 1024 x 768 screen resolution
Normal size fonts
1.1.2 Installation
Stand Alone Installation
AquaChem is distributed on one CD-ROM. To install, please follow these directions:
Place the CD into your CD-ROM drive and the initial installation screen should
load automatically. Once loaded, an installation interface with several different
tabs will be presented.
Please take the time to explore the installation interface, as there is information
concerning other Schlumberger Water Services products, our worldwide
distributors, technical support, consulting, training, and how to contact us.
On the initial Installation tab, you may choose from the following two buttons:
AquaChem Installation and AquaChem Users Manual
The Users Manual button will display a PDF document of the manual, which
requires the Adobe Reader to view. If you do not have the Adobe Reader, a link
has been created in the interface to download the appropriate software.
The Installation button will initiate the installation of AquaChem on your
computer. AquaChem must be installed on your local hard disk in order to run.
Follow the installation instructions, and read the on-screen directions carefully.
You will be prompted to enter your name, company name and serial number.
Please ensure that you enter your serial number exactly as is it appears on your
CD case or invoice. Be sure to use capital letters and hyphens in the correct
locations.
Installing AquaChem 3
Once the installation is completed, you must re-boot your computer for the
system changes to take effect. After the installation is complete and your system
has re-booted, you should see the blue AquaChem icon on your Desktop screen
labeled AquaChem 2009.1. To start working with AquaChem, double-click on
this icon.
To install the software from the CD-ROM without the aid of the installation interface,
you can:
Open Windows Explorer, and navigate to the CD-ROM drive
Open the Installation folder
Double-click the AquaChem_Setup.MSI to initiate the installation
Follow the on-screen installation instructions, which will lead you through the install
and subsequently produce a desktop icon for you.
PHREEQC-I Installation
The USGSs PHREEQC-Interactive program is a graphical interface for preparing and
running complex geochemical modeling scenarios. AquaChem has a built-in link to the
PHREEQC-Interactive program that is capable of launching this program with all
selected samples already formatted as modelling input.
The PHREEQC-I must be installed separately; the installation file is available on your
CD-ROM under the PHREEQC directory.
Once installed, the PHREEQCI executable must be registered in the Aquachem
preferences. It can then be launched from AquaChem (Tools / Modeling / PHREEQC
(Advanced) and the input file will automatically be initialized with the chemical
composition of the samples that are highlighted in the AquaChem sample list.
PHREEQC for Windows Installation

AquaChem also supports a link to the PHREEQC for Windows program. This program
is an alternative graphical interface that also allows for preparing and running advanced
geochemical simulations.
If you wish to install and use the PHREEQC for Windows program, the installation is
available in the PHREEQC folder on the installation CD-ROM.
These files are also available for download from the Schlumberger Water Services FTP
site:
ftp.flowpath.com/software/aquachem
and from the USGS - PHREEQC home page:
http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc/

1.2 Uninstalling AquaChem
There may be instances where you will need to uninstall (remove) AquaChem from
your system (i.e. if the software is to be transferred to another computer, or you need to
reinstall on the current computer). To uninstall AquaChem:
Locate the Add/Remove Programs option in your Windows Control Panel.
Select AquaChem 2009.1 as the program to be removed
Follow the on-screen instructions.
Once you are finished, re-boot your system to ensure all system files are
updated.
1.3 On-Line Help

This manual is available in two forms: as a printed book, and as an online help file. To
view the online help version of this manual, select Help > Contents.
Uninstalling AquaChem 5
1.4 Starting AquaChem
To start AquaChem, you must have the program installed on your hard
disk. If you have not yet installed AquaChem, please refer to the section,
Installing AquaChem, which is described above. Otherwise start
AquaChem by double-clicking on the desktop icon (as shown on the left-
hand side), or by accessing
SWS Software/Aquachem 2010.1 from your Start > Programs Windows menu.
Upon starting AquaChem, the following Open Database dialogue will be displayed
prompting you to select a valid AquaChem database.
Select the Demo.aqc file to open the demonstration database; to open a different
database, browse to the appropriate folder. Otherwise, to create a new database click
[Cancel] in this dialogue and select File > New from the main menu.
1.4.1 Opening Old Project Sets

You may open an .AQC file from AquaChem v.4.0 or v.5.x.
NOTE: AquaChem no longer supports direct opening of 3.x projects and the .HC3
extension has been removed from AquaChem Open File interface. To open a 3.x project
in AquaChem you have to export the data into a text, MS Access, or MS Excel file and
import it into a new database created in the current version of AquaChem.

To open a project from v.4.0 or higher, use the File > Open command. You will be
prompted with an Open Database dialogue. Browse to the folder which contains your
database and press [Open]. The following message will appear.
If you select [Yes], the AquaChem database will be opened with a screen layout as
shown on the next page, or if you select [No] then the option of opening the old project
sets will be canceled.
Starting AquaChem 7
1.5 AquaChem Interface Layout
After opening an AquaChem database file, a screen layout similar to the following
figure will appear.
Main Menu Bar Parent Window
Main
Toolbar
Active
Samples/
Stations
Window
Parent Window is the main AquaChem window which houses all other windows.
Main Menu Bar contains specific menus for graphs and dataset. Depending upon the
currently selected window, each window has a distinct set of menu options. A detailed
description of each main menu options associated with various windows is provided in
Chapter 3: AquaChem Menu Commands.
Main Toolbar contains specific tool buttons for different options. A detailed description
of each main toolbar item is provided in section 1.6 of this chapter, AquaChem Toolbar.
Active Samples/Stations Window will always appear when you open an AquaChem
database and will remain on-screen as long as the project database is open (i.e. the
Active Samples/Stations window cannot be closed unless the project database is
closed). This window displays the list of samples and stations in the currently selected
database. Two further windows can be accessed through the Active Samples/Stations
tab to display and manipulate the dataset:

Sample Details Window contains details for the selected sample.
Station Details Window contains details for the selected station.
The following remaining Child windows are used to display and manipulate the data
which can be accessed through the main menu commands:
Table View available under View menu allows you to view and edit the data in
the database as a table.
Template Designer available under the File menu contains options for
designing print templates for plots and reports.
Reports loads pre-defined data analysis reports, or user-designed reports. The
Report Designer available under the Reports contains options for designing
data reports.
Tools loads several tools for data analysis and interpretation. Modeling >
PHREEQC available under the Tools loads the interface for the PHREEQC
modeling utility, and provides direct links to the graphical user interfaces for
PHREEQC-I and PHREEQC for Windows.
AquaChem follows most standard Windows interface conventions. Each window can
be minimized to the bottom of the Parent window and re-opened as needed. Likewise,
window sizes can be adjusted by dragging and releasing the corners of the window
frame. Windows can be arranged (as shown below for example) on the Parent window
using the Windows > Tile Horizontal or Tile Vertical command which are available
from the main menu.
AquaChem Interface Layout

The following section summarizes the features of each of the main AquaChem
windows.
1.5.1 Active Samples/Stations Window

AquaChem follows a database hierarchy of stations followed by samples. This means
that each sample must have a corresponding station. When you create a new sample, a
corresponding station must be assigned to it.
The Active Sample/Stations window contains summarized information about every
active sample and station in the database; the fields in this window are read-only which
means that fields in this window cannot be edited. This window contains two tabs:
Stations and Samples. Clicking on these tabs displays the following windows.

The first column in these windows will always contain an ID value; each sample and
station in your database will have a unique database ID value. This allows AquaChem
to manage the data and perform internal calculations.
NOTE: The internal database ID value cannot be edited, nor can this column be
removed from the active list. This ID value is automatically created when you create a
new sample or station.
In addition to the ID column, there will be columns containing sample or station

description parameters. These columns can be modified and the sorting options can be
modified as well. For more details on sorting the active list, please see the View >
Options - Active List section in Chapter 3.
The bottom of the Active Sample/Stations window contains the following three
buttons:
The [Sort] button will load the sort options for the active list. This will allow
you to change which parameters appear in the active list and their order.
The [New] button will create a new sample or station, depending on which
mode is active (i.e. which tab is selected).
The [Delete] button will delete the selected sample or station.

In order to edit the data for a specific sample or station, you need to open the Sample
Details or Station Details window. These windows are explained in greater detail in
the following sections.
The following shortcuts can be used to reach quickly a specific record without the more
time consuming Find operation. Click in the column holding the field you want to
search. Then press the first character of the searched expression on the keyboard. The
program will jump to the first expression starting with the respective character.
Alternatively, you may press Ctrl-F and type in the text string you want to search for.
After pressing the [OK] button, the program will jump to the first matching record
having a matching field.
If the Find function returned several records in a long list, these records may be scrolled
through without hiding the unselected records. To do so, press Ctrl-S on your keyboard.
This will initially take you to the first selected record, while pressing it again will scroll
through all highlighted records sequentially.
1.5.2 Sample Details Window

The Sample Details window is a read/write window, which means data can be entered,
saved, and read from this window. Individual samples can be viewed and edited using
this window.
To load this window for one of the samples in your active list, you can:
select a sample from the active list and double-click the left mouse button on
it; OR
select a sample from the active list and press the <Enter> key on your
keyboard; OR
select a sample from the active list and click Sample > Edit from the main
menu; OR
right-click the sample from the active list and select [Edit].
An example of the Sample Details window is shown below:

To enter data in the Sample Details window,
simply double-click in the desired field and type in
the appropriate information. Alternatively, data
can be imported into your database using the
Import feature (see the File > Import section for
more details).
The Sample Details window is separated into two
frames: the top frame includes general details on
the sample (Sample and Station tabs), and the
bottom frame contains the Measured, Calculated,
Modeled, and Description tabs.
Data can be entered for the Sample tab at the top
of this window, and in the Measured and
Description tabs in the bottom half of this
window. Under the Measured Parameters tab, you
will see the label Parameter Group with a
corresponding combo box. This allows you to
select different groups of Measured Parameters,
and focus on just desired groups (for example you may want to view just Anions or
Cations). The Show analyzed values only group will hide all parameters for which
there is no data recorded, and display only those samples which have measured values.
Parameter groups can be created and edited in the File > Database screen using the
parameter group tab dialogue.
For Sample, Station or Measured Parameter you may also right-mouse click on a grid
cell in order to view the Parameter Details. The Parameter Details window displays all
the meta data available for the selected parameter including description, formula
weight, and the CAS Registry number.
The Calculated tab contains function values based on measured data from the current
sample. These entries cannot be edited (this data is read-only). However you may
define which of the available AquaChem functions should be displayed and what unit is
to be displayed (e.g. for hardness) on this tab using the Sample Detail Options.
The data in the Modeled tab is obtained from PHREEQC simulations (as such, there
will be no values for Modeled Parameters when you enter or import data into your
database). There are two ways in which you can copy PHREEQC results into the
Modeled tab:
[1] Click the button at the bottom of the window, and PHREEQC will
calculate the Saturation Indices for the available Modeled Parameters in the
database. This will be done only for the current sample;
[2] Select multiple samples in the Active Samples list, and use the menu option Tools
> Modeling > Calculate Sat. Indices and Activities.

The scroll buttons at the bottom of the Sample Details Window can
be used to scroll through the Sample Details for other samples:
The order of these buttons (from left to right) is as follows:
First sample - loads the sample details for the first sample in your active list.
Previous sample - loads the sample details for the previous sample in your active list.
Next sample - loads the sample details for the next sample in your active list.
Last sample - loads the sample details for the last sample in your active list.
The first field in the Sample Details
window is the Station ID. As mentioned
earlier, every sample must have a station
assigned to it. To assign a station to a
sample, click once in this field then click
the button which will appear near the
right side of this field. Alternatively, you
may click Samples > Assign Station from
the main menu. This will load a list of
available stations, similar to the dialogue
shown to the right side.
From this dialogue, you may select a station directly from the list; or if you have a long
list of stations, the Find feature at the top of this window can be helpful. Simply
enter the Station ID or any other parameter from the station you are looking for into the
Find field, and press the Find icon to run a search for this expression. If this expression
might be found in several fields of the station table then you might want to choose a
category from the combo box beside this field in order to narrow down the fields which
are searched by the query.
Once you have located the desired station for this sample, press the [Assign] button at
the bottom of this dialogue and this will return you to the Sample Details window.
When you are finished in the Sample Details window, press the [Save] button at the
bottom to save new data and/or changes to your database. Once you are finished, press
[Close] to return to the Active List.
The data under the Station tab is read-only, and as such cannot be edited. The Station
tab contains information on the station which corresponds to the current sample. To edit
the station parameters, open the Station Details Window as described in the next
section.
Note that in the Sample Details section, fields with a defined length of greater than 100
characters will appear as a multiline field to make long texts, such as comments,
readable. Also, the text fields in the Sample Details section may contain hyperlinks or
file names. Double clicking such a field will open the respective file or link. It may be
useful to link the original laboratory data files or PDF files from which the data was

extracted to respective samples. Even if the information contained in this file is not
actually included in the AquaChem database, is then easily accessible.
1.5.3 Station Details Window

The Station Details window is a read/write window, which means data can be entered,
saved, and read from this window. Individual stations can be created, edited, or viewed
using this window.
To load this window for one of the stations in your active list, you can:
select the station from the active list, then double-click the left mouse button
on it; OR
select the station from the active list, then press the <Enter> key on your
keyboard; OR
select the station from the active list and click Station > Edit from the main
menu; OR
right-click on the station from the active list and select [Edit].
An example of the Station Details window is shown below.
To enter data in the Station Details window, simply double-click in the desired field
and type in the appropriate information. Alternatively, data can be imported into your
database using the Import feature (see the File > Import section for more details). To
save new data and/or changes to the database for this station, press the [Save] button at
the bottom of this window. Once you are finished, press [Close] to return to the active
list.
The scroll buttons at the bottom of this window are similar to the Sample Details
window; these buttons can be used to scroll through the details for other stations in your
active list.

Note that in the sample detail section, fields with a defined length of greater 100 will
appear as a multiline field to make long texts such as comments readable. Also, the text
fields in the sample detail section may contain hyperlinks or file names. When double
clicking such a field, the respective file or link will be opened. Useful information to
link to a station record may include an image of the station or a geological log.
1.5.4 Plots Window

AquaChem provides a comprehensive selection of plotting techniques commonly used
for aqueous geochemical data analysis and interpretation. Each of these plot types can
be used to graphically represent information for all samples in the Active Samples List,
or for selected samples only.
To create a new plot:
Ensure the Samples tab is the current active window.
Select Plots > New from the main menu.
Choose the desired plot type from the list in this menu.
Modify the plot options or click [OK] to accept the defaults.
This will create a Plot window displaying the selected plot for all or selected samples in
the Active Samples List.
An example below shows a plot window containing a Piper plot:
Any samples selected in the Active List will be highlighted on the Piper plot. Shapes
and sizes of the symbols can be modified and the plot options can be adjusted to show
just the selected samples, or all the current active samples available in your database. In
certain plots the data points may be labeled.

It is important to remember that the data plotted on all open plots are directly linked to
the database samples. Any changes to the data are immediately reflected in each of the
open graphs. Clicking a data point on the graph will highlight the corresponding sample
in the Active samples list window (the corresponding data point in all other open plot
windows will also be highlighted). This can be effective for identifying outlier points
on the plot. Similarly, selecting a sample in the active list will highlight the
corresponding data point on all open graphs. Changing the number of samples in the
active list automatically updates ALL open plots.
For more details on the various Plots and their respective options, please refer to
Chapter 4: Plots.
1.5.5 Table View

The Table View window is loaded when you select View > Table View from the main
menu. You can then load any of the previously created table views, or use the Create
option to design a new Table (spreadsheet) View.
For more details on the Table View options, please see the View > Table View section
in Chapter 3.
1.5.6 Reports Window

A Report window provides reported and/or calculated information for a selected
sample, group of samples, or all active samples in the database. The reports can be
produced by selecting a sample from the active list and then selecting one of the report
types from the Reports Menu option.
The text reports can be edited, printed, or saved to a .TXT, .CSV or .XLS file.
AquaChem generates several types of reports. Using the Report Designer, you can
create and customize your own reports, to display whatever data and/or calculations
you desire.
For more details, please refer to Chapter 5: Reports.
1.5.7 Tools
AquaChem provides you with the following pre-defined data analysis tools:
AquaChem Function
Decay Calculator
Find Missing Major Ion
Formula Weight Calculator
Volume Concentration Converter
Special Conversions
Species Converter
Unit Conversions

Calculate facies
Corrosion and Scaling
Oxygen solubility
There are also QA/QC checks, Look Up Tables, and options for the linking to the
PHREEQC interface available under the Tools Menu. As well, there is a feature that
allows you to create an input file for PHT3D modeling engine using the data entered in
the database.
For more details, please refer to Chapter 6: Tools.
1.5.8 PHREEQC Interface

AquaChem includes a direct link to the USGS modeling program PHREEQC (version
2.12). You may also run the USGS graphical user interfaces (PHREEQCI or
PHREEQC for Windows), giving access to more advanced options which are not
available through the AquaChem interface.
For more details on PHREEQC and modelling, please refer to Chapter 7.
1.6 AquaChem Toolbar

This section describes each of the items in the AquaChem toolbar. Most toolbar buttons
are context sensitive and react according to the active AquaChem window or dialogue.
If there are no options available for the selected window or dialogue, the toolbar icons
may become grey and inactive. The AquaChem toolbar is shown below.
For a short description of each item in the toolbar, place your mouse pointer over an
icon and a hint will pop-up. The function of each toolbar item is described below:
New button creates a new database (only available if no other database is

open)
Open button opens a database (only available if no other database is open)
Save button saves the current database file

Print button prints a plot, table, or a report
Copy button copies currently selected data, or copies a plot to the

Windows Clipboard
Cut button cuts currently selected data
Paste button pastes currently copied (or cut) data
Edit button edits selected sample/station
Create button creates new sample/station
Delete button deletes selected sample/station
Find button finds samples/stations
Options button loads the options for sample/station list, Table View
options, Report, or Plot window
Show all button shows all samples/stations in the active list
Omit all button hides all samples/stations in the active list
Show only selected button hides all samples/stations in the list that have
not been selected
Omit selected button hides all selected samples/stations in the active list
Zoom out/Zoom in buttons are used to change the zoom extent in the Map
and other X,Y plots
AquaChem Toolbar 19
Identify button identifies sample data used on the selected plot(s)

2
Getting Started
This chapter is designed to serve as a quick-start reference guide for those interested
in getting started quickly using the most common features of AquaChem. You will
follow a sample set of instructions, using the same data set that was used for the Demo
database.
To begin, this chapter has been divided into sections for your convenience - feel free to
read through the entire chapter, or jump directly to a section of interest.
Creating a New Database
Importing Data
Assigning Symbols
Creating Plots
Plot Options
Printing Plots
Exporting Plots as Graphics File
Creating Reports
Saving Reports
Printing Reports
2.1 Creating a New Database

When you first load AquaChem, an Open Database dialogue will appear. You have
the option of loading the Demo.AQC project, or to create a new project. To create a
new project, press [Cancel] when this dialogue appears.
Creating a New Database 21

After pressing [Cancel], you will see a blank AquaChem window indicating there is no
database loaded.
To create a new database:
Select File from the main menu and then select New. A New Database
dialogue will appear as shown below.
Browse to the appropriate folder

Type in the name of the new database, and click [Save]. (For this
demonstration, the file will be called Sample.aqc).
You will then see the following New Database confirmation dialogue.
22 Chapter 2: Getting Started

Below the New Database Name field, in the Based on Template field, you
must specify a database template file to use for the creation of your database.
If you are a new user to AquaChem, it is recommended that you use the
Template.TPL file as the starting template for your database (the default).
After becoming more experienced with the program, you can create new
templates and use these for future databases.
Click [OK] once you are finished entering the database (.AQC) and template
(.TPL) name.
NOTE: It is recommended that database filenames contain a combination of letters and

numbers only. The filename and directory path should NOT contain spaces, accents, or
other special characters.
AquaChem will then automatically create a blank database file using the associated
database template file containing the data structure for each record in the database. A
blank database is shown below:

At this point you can begin to enter your sample data into the database. You have two
options for data entry:
Data can be entered manually; or
Data can be imported from a text file.
The most convenient option for large data sets is to import the data from a text file; this
will be demonstrated below. If you enter your data manually, be sure to first create a
minimum of one station, so that you have a pre-existing station to assign to your
samples. If the data is imported, the station data can be imported the same time as the
sample date or separately.
Before proceeding with the import option, you should ensure that your source file
containing your water analysis data is properly formatted. For your convenience, an
Excel template is provided with AquaChem, which includes the most common Sample
and Station parameters. This file is called Import_Template.XLS and can be found in
the root AquaChem installation folder. If you wish, you may use this file for your data
set. Simply enter your data, then Save the Excel file under a new name and then import
your data to an AquaChem database.

2.1.1 Importing Data
To import sample data into your AquaChem database, please follow these steps:
File > Import > Samples/Stations from the main menu
button beside the File field to locate the source file

ImportData.xls (located in the Documents\AquaChem directory).
[Open]
to select the import Format for the source file; Samples as Rows or
Samples as Columns. For this demonstration, the Samples as Rows
mode will be used.
You should now see the ImportData.xls file name in the File field, and a preview of file
in the lower half of the dialogue (as shown below):
The remaining import options can be left as is.

[Next>]
In the next dialogue, AquaChem requires you to match the fields in your file to the
required AquaChem parameter fields. For the ImportData.xls file, the column headings
have already been prepared such that they precisely match up with the required
AquaChem field headings. Therefore, there is no need to do manual matching.
However, if there are blank fields in the AquaChem column, then this indicates that the
parameter names in the file are not identical to the AquaChem parameter names, and

the fields could not be identified. For example, if your file contained the parameter
name Conductivity, you must match this up to the AquaChem parameter Internal
Key Cond.
If necessary, please refer to the Import section in Chapter 3 for more details on
matching parameters during the import.
[Next>]
The next dialogue contains a list of the AquaChem parameters which were not matched
up to parameters in the source file. This dialogue allows you to enter constant values for
these parameters (optional). For example, if all of the imported samples belong to the
same project or the same location and this information is not included in the source data
file, you may fill the respective fields during this step of the import. To skip this step,
leave these fields blank.

[Next>]
You will then see the following warning prompt:
This option allows you to automatically create one symbol for each unique station in
the imported source file. These symbols will be created in the Station symbol group.
This is a very helpful feature, which can aid in plotting your sample data later on.
[No] to pass on this feature.
The last dialogue in the import options, contains a summary of the import routine and
gives you the opportunity to use the [Save] button to save the import settings. Please
check that all of your samples, stations, and parameters have been successfully
imported.
[Close]
After successfully importing the data, you will return to the main database window
showing your active Samples and Stations. For this data set, there should be 4
stations, with 7 samples taken from each station location, for a total of 28 samples.
2.1.2 Assigning Symbols

The next step to building a new AquaChem project is to assign symbols to your
samples.
By default, a new database will include two symbol groups: a Default symbol group
with just one symbol assigned to each sample, and a Station symbol group, with a
unique symbol for each unique station in the database; the station symbols are
automatically assigned to the appropriate corresponding samples. You may create new
symbol groups, or add symbols to one of the existing symbol groups.
For this demonstration, you will add symbols to the Default group.
Follow the instructions below to create new symbols.
Plots from the main menu and then select Define Symbol or Line
and ensure the Default symbol group is selected.
button and a new field will be added to the list of symbols
type: MW-1 in the new line that is added

<Enter> (on your keyboard) to accept the new name
You will now add three more symbols:
button
type: MW-3 (for the new symbol)

<Enter> on your keyboard

button
type: OW-2 (for the new symbol)

<Enter>
button
type: OW-4 (for the new symbol)

<Enter>
Once you are finished, you should have five symbols listed for the Default symbol
group, as seen in the figure below.
Next you need to define the necessary symbol properties:
Symbol #2 (MW-1) from the list
Edit button
The Default Symbols dialog will appear on your screen.

Choose a symbol character from the list of available symbols . Simply
click on the desired new symbol shape
Choose a Color for the new symbol. To access the color options press the
button beside Color, and select a color from the list of available
colors
Choose a Size for the symbol; the font sizes are available from the combo
box beside Size. (Recommended size is 12pt.)
[Close] button, once you are finished.
Repeat these steps for the three other new symbols that were created.
Once you are finished creating the symbols and defining the symbol properties,
[Apply]
[Close]
In your active samples list, you are ready to assign these symbols to the samples.

Select the first seven samples in your sample list. To do so, click on the
first sample, hold down your left mouse button, and drag your mouse
down to the 7th sample.
Samples from the main menu and then select Assign Symbol from the
main menu (or use the Assign Symbol icon in the tool bar).
The Assign Symbol dialogue will list the available

Symbol group names and the corresponding
symbol, as defined earlier.
Symbol02 MW-1
[Assign]
You will now assign symbols to the next group of samples.

Without closing the Assign Symbol dialogue, activate the Sample list
and select the samples from the MW-3 Station- samples 8 to 14. The
Assign Symbol dialogue will remain on top; move it if it is blocking the
samples.
Click in the Assign Symbol box to make it active.
Symbol 03 MW-3
[Assign]
Repeat these steps to assign symbols to the remaining samples for stations OW-2 and
OW-4. Close the Assign Symbol dialogue by clicking the [Close] button when you are
done.
Once you are finished, each of your samples should have a corresponding symbol
which relates to the location of that sample. In the active list of samples, there is a
column heading Symbol which indicates the Symbol group that is assigned to each
sample. You should see Symbols 2, 3, 4, and 5 in your sample list, as shown below.
The samples are now ready to be plotted.

2.2 Creating Plots
AquaChem allows you to plot your sample data numerous different plot types. For this
exercise, you will create a simple Piper plot which distinctly shows the four different
sample groups. For more details on the AquaChem plots and the plot options, please
refer to Chapter 4.
In the Sample Lists,
Highlight all samples in the list, by selecting the first sample in the list
and dragging the mouse down the list while holding the left-mouse
button.
Plots from the main menu, then select New and then Piper
A Piper Plot Options dialogue will appear with default plot settings. The following
section describes some of the generic plot options.
To create the plot using the default plot options, click [OK].
The plot should be created similar to the one shown below:
Creating Plots 33
You can modify the plot options by right-clicking on the plot to load the Plot options
dialogue.
If you are satisfied with your plot, proceed to the next section titled Printing Plots.
2.2.1 Plot Options

There are many common graphical features and options for each plot. When you select
any of the graph types to plot (for example Piper plot), a plot options dialogue will
appear with default settings for all of the necessary parameters and settings. For most
plot types, the Plot Options dialogue contains links to the following dialogues:
Parameters, Title, Symbols, Label, Axis, and Legend (not all dialogue options are
present on the Piper plot options dialogue. For more information, see Chapter 4)

The main Plot Options dialogue contains information on the parameters/series used in
the plot and provides the link buttons to access various dialogues described below,
which are used to customize the plot.
Title Dialogue - contains options for Plot Title font size, Position, and
Alignment.
Symbols Dialogue - contains options for symbols used in the plot, Visibility,
Scaled Symbol Size options, etc.
Legend Dialogue - contains options for displaying a Plot Legend, Legend
Title, and display features.
Labels Dialogue - contains options for data point labeling and positioning.
Axis Dialogue - contains options to customize the axes.
Line Dialogue - contains options to add and customize lines on the plot.
2.2.2 Printing Plots

Once you have prepared the desired plot(s), you are ready to print.
File from the main menu and select Print, or click the Print icon in
the tool bar.
You should then see a Print Options window, as seen below.
Creating Plots 35
The Print Options allow you to choose which plots will be printed, their position, size,
and which plot template will be used.
A list of Available Plots will appear in the upper-left corner of this window. This list
represents the plots which are currently open in AquaChem. Select the plots you want
to print by placing a check mark in the box beside the appropriate plot name. The piper
plot is already selected by default.
The plot will be automatically sized to fit the page layout. If the default page settings
are not suitable, you can manually change the position of each plot using the options
provided in the Axis tab (Length and Origin).
If you want to display plots on several pages proceed as follows:

Enter the number of plots per page.
You will be asked to confirm the number of rows and columns on you page.
For example, if you wish to display 8 plots and you enter 2 rows and 2 column,
the plots will be distributed on 2 pages.
Next, you can select the page layout by choosing a print template. The print template
will allow you to enter information on the page footer such as project information,
sample information, and company information.
Under the Page Layout options (on the left side of the window), you will see the
default template setting is US-Letter-Portrait.
from the combo box to see all available templates.

You can see a list of plot descriptors in the Page Layout dialogue. They are linked to
the fields on the report and you can see the changes made as soon as you leave the field
you were typing in:
Next, you will fill in the project specific plot description fields under the Page Layout
options. Press the <Enter> key after each entry:
DESCRIPTION:
type: Piper plot of samples collected from 1992 to 1998
PROJECT:
type: Sample Project
Creating Plots 37
PROJ #:
type: 2010-1
CLIENT:
type: Clients name.
DATE:
type: Current date
NOTE: The Schlumberger Water Services logo shown in the bottom of the page can be
easily replaced with your own company logo. This is done using the Template
Designer option, which can be accessed by clicking the button beside the
Template combo box. This option is not explored in this exercise. For more
information, please refer to Template Designer section in Chapter 3.
Next, if you have added a legend to your plot, you can add this legend to the printed
page, and position it on the page.
Legend tab (below the list of Available Plots, and beside the Axis tab).
Visible (click once in the check box) to activate the legend for the Piper
Plot.
The Piper plot legend will appear in the upper-left corner of the page. To move the
legend,
X-Axis field and enter a value of 15.
Y-Axis field and enter a value of 25.
If you have loaded the plot successfully, your display should be similar to the one
shown below:

[Print] button (in the lower left corner) to send the plot to a printer.
[Close] to close the print options window and return to the AquaChem
active samples list.
2.2.3 Exporting Plots as Graphics File

Upon returning to the main AquaChem window, you will see that the active sample list
window is open, and you should still have the Piper Plot window open. In addition to
printing the Piper plot, you will now save this plot as a graphics file so that it may be
inserted into an external report.
Piper plot window to make this the active window

File from the main menu, and then choose Export, and finally, Image.
You will then be prompted to enter a filename for the plot. Browse to the desired folder
on your computer, then enter a name for the file. For this demonstration, you will save
the file in the AquaChem folder.
Creating Plots 39
type: Piper as the filename for the plot
[Save]
The plot will be saved as a .WMF (Windows MetaFile) graphics file. This file can be
opened using most conventional graphics editors, or the file can be directly inserted
into a word processor application.
button in the upper-right corner of the Piper Plot window, to close

this plot window.
In the next section, the Report options will be briefly demonstrated.
2.3 Creating Reports

AquaChem allows you to choose from 9 data analysis reports and perform 6 different
statistical tests on your data. For this demonstration, you will briefly examine the
generic Report options and create a Statistics Report. The Summary Statistics report
provides a statistical summary of selected parameters for all active samples in your
database. For more details on Reports, please refer to Chapter 5.
To create a Summary Statistics report for all samples in the active list:
Reports from the main menu and then choose Statistics, and finally
Summary Statistics
A dialogue will load that will allow you to customize your Summary Statistics report.
This dialogue contains four tabs: Parameters, Statistics, Options, and Data.
Parameters tab
The first tab that loads will allow you to specify which parameters you wish to use in
your Summary Statistics report.

Parameter Key Unit
For this example, you will add benzene, Sum of Anions and Sum of Cations to the list
of parameters.
button
Select Measured Values from the combo box.

Select Benzene from the list of parameters.
[Select]
Select Calculated Values from the combo box at the top of the dialogue.
Select Sum of Anions from the list.
[Select]
Select Sum of Cations from the list.
[Select]
[Close]
If you wish to add more parameters, you can do so in the manner described above.
To remove a parameter from the list,
Select the parameter to be removed
button
Once all parameters are selected, you can chose what statistics to perform.
Creating Reports 41
Statistics tab.
Statistics tab
The Statistics tab allows you to select the summary statistics that will be performed on
the data for the parameters you selected in the previous tab.
For this example, leave the statistics that are selected by default, however if you wish to
add more statistics you can do so in the same manner as adding parameters. Selecting
certain statistics will require you to enter additional information. For example, when
selecting the Quantile statistic (QUANT), you will need to enter the percentage of the
quantile.
When you are finished, move on to the Options tab.
Options tab
This tab allows you to select the output orientation (parameters as rows/statistics as
columns or parameters as columns/statistics as rows) as well as providing you with the
option to Break by symbol. If this option is selected, the summary report will be
generated for every group of samples that bear the same symbol, i.e. every station in
this example.

For this example, check the box beside Break by symbol and move on to the Data tab.
This will create separate statistics for all samples assigned to the same symbol.
Data tab
The Data tab provides a preview of the data that will be used for the summary statistics
report.
OK button.
Creating Reports 43
The Statistics report window should be shown on your display, similar to the one
below.
The minimum, maximum, arithmetic mean, as well as other values of interest will be
calculated for the selected database parameters.
Once you are finished, you can Save or Print your report.
2.3.1 Saving Reports

Reports can be printed or saved to multiple file formats. The supported file formats are
.XLS, .TXT, and .CSV.
NOTE: The pre-defined reports in AquaChem can be saved as .XLS, .TXT, and .CSV.
The user-defined reports (e.g. Sample Summary Report created using the Report
Designer) can be saved as .HTM or .RTF format.
To save the report,
[Save] button at the bottom of the report window

type: a filename for the report
Select the file type
[Save]

2.3.2 Printing Reports
To print any of the reports,
[Print] button at the bottom of the Report window; or

File from the main menu and then select Print, while the report window is
active.
The Report will then be sent to your default Windows printer, or you may select
another printer.
[Close] located at the bottom of the Reports window, to close the window
and return to the main AquaChem window.
This concludes the Getting Started chapter.
Creating Reports 45
3
AquaChem Menu Commands
This chapter describes each of the items on the AquaChem menu bar. Similar to the
AquaChem Toolbar, the menu is context sensitive and main menu items are available
only when the active list window is the currently selected window. In addition, menu
items will become grey and inactive if there are no available for the current mode.
In this chapter, you will find information on:
File Menu.
Edit Menu
View Menu
Filter Menu
Stations/Samples Menu
Plots Menu
Reports Menu
Tools Menu
Window Menu
Help Menu
Following the menu items, you will find a section on the AquaChem database, which
covers the database options that are available for your AquaChem project.
The following sections explain the menu commands in detail.
3.1 File Menu
3.1.1 New
The New option is only available when no other database is open. In order to activate
this option, you must first close any database files which may be open.
The New command creates a new empty database based on a database template. The
template is an empty database that contains all necessary data tables, parameters,
settings, etc., but does not contain sample or station data. When you create a new
File Menu 47
database, the database template is copied to the specified filename and location.
Choosing a database as a template simply means that you will find the same Lookup-
tables, Sample/Station Parameters, and Settings in the database as there are in the
selected template.
The AquaChem directory contains two default database templates:
Template.TPL is normally used to create a new database file.
AquaChem lets you save and use any valid AquaChem 5.1 database as a template.
Creating a New Database

Follow the steps below to create a new AquaChem database file:
Start AquaChem and press [Cancel] when prompted to open a database. (Or if
you already have AquaChem opened, close the current open database by
selecting File > Close.
Select New from the File menu, and the New Database dialogue will appear as
shown below.
Browse to the appropriate folder. The default folder is the installation folder
Program Files\AquaChem.
Type in the name of the new database, and click [Save].
You will then see the following New Database dialogue.
48 Chapter 3: AquaChem Menu Commands

Below the database filename, you must specify a Database Template to use for
the creation of your database. By default, AquaChem will use the
Template.TPL file which is included with your installation. This template
contains the same data structure as the demo database. When you first start
using AquaChem, this will be the only database template file available, and in
most cases this template file should be adequate. If you have other database
templates available, click the button to browse and select a .TPL file to be
used for your project.
Once you are finished entering the .database (.AQC) and template (.TPL)
name, press [OK].
NOTE: Database filenames should be a combination of letters and numbers only. The
filename and directory path should NOT contain spaces, accents, or other special
characters.
AquaChem will then automatically create a blank database file (with .AQC extension)
using the associated database template file containing the data structure for each record
in the database. An example is shown below:
File Menu 49
If you use the Template.TPL file, then your data structure may contain some parameters
which do not apply to your data set, while others, which you might need, may be
missing. Use the File > Database options to modify the available parameters in the
template. The database options are explained later in this chapter.
3.1.2 Open
The Open command opens an existing AquaChem database. When you select this
command, the following dialogue should appear:

You may open an .AQC file from AquaChem v.4.0 or v.5.0. AquaChem no longer
supports direct opening of projects from version 3.7 or earlier. To retrieve data from
such a project, it has to be exported to a text, MS Access, or MS Excel file and then
imported into a new AquaChem database.
NOTE: You may open a database which resides on a network computer. However, only
one user should access a database at a time. If you have created you database with an
AquaChem version prior to 5.1.20, minor modifications will be applied to your file
during opening. You will be informed a backup copy of the original database is created.
After you have selected the desired database, click [Open] to load the file into
AquaChem. You may also open a database by picking the file from the recent file list,
under the File menu.
The Open database option is only available when no other database is open. In order to
activate the Open command, you may need to first select File > Close to close the
opened database.
3.1.3 Close
The File > Close command will close the current database. This will allow you to open
other databases, or create a new database.
3.1.4 Save Database

Saves the database, or allows you to save the database under a different name and
directory. The database file is saved with the extension .AQC.
File Menu 51
3.1.5 Save as Template
This option allows you to save the current database settings to a database template
(.TPL) file. This new template can be used when creating future databases having the
same structure and settings as the currently loaded database.
The Template.TPL file is used only in the initial step to create a database. Similar to a
word template which you use to create a new word document, the document is
completely independent of the template after the document is created. After the
database is created, the Template file is no longer needed. You may add, remove, or
change parameters and properties; all properties are stored in the .AQC database itself.
If you want that new databases use identical settings as your current database, Do not
delete or rename the Template.TPL file, since it is the default database template.
The Save as Template command is only available when a database is open, and the
Active List window is active.
3.1.6 Import
Sample/Stations
The import option allows you to import Sample and Station data into your AquaChem
database. This option is only available when the sample/stations list window is the
active window. The Import routine is separated into four simple steps. When you select
File > Import from the main menu, the following dialogue will appear:
The source data file must be a text file with the data separated by a tab, semicolon, or
comma (extension .TXT, .PRN, or .CSV), an MSExcel file (extension .XLS), or an
MSAccess 2000 database table or view. When using a character other than a tab (e.g. a
comma or semicolon), ensure that this character does not exist in any of the text fields
in the file. To load the data file, simply press the button beside the File field.
The file format is specified beside the Format field. Use the combo box (as shown
below) to select the appropriate file format. The source data file may have the following
four formats:
Samples as Rows - each new row represents a new sample, parameters are
listed in columns.
Samples as Columns - each new column is a new sample, parameters are
listed in rows. The only constraint of this format is that one row has to contain
the StationID information for the station for which the sample was collected.
One analyzed value for each Row - each new row contains new measured
values. The minimum information that has to be provided in each row is as
follows: SampleID (being unique for each Sample), StationID, Parameter
name, value, unit (where valid units are: mg/l, ug/l, ng/l). Typically, this format
will thus contain further columns with analysis metadata such as MDL (method
detection limit), method used for the measurement (Protocol), Precision of
measurement, etc. These meta parameters are, however, not required in the
import file.
Station Data only - import just the Station Description fields, such as X, Y, Z,
Location, Station Name, Well depth, etc. This can be useful if your source data
for stations and measurements is kept in separate files. It is then recommended
that you import the station data before analysis results. If you select this option,
each station must be in a separate row.
NWIS Stations - import station data from the National Water Information
System (NWIS) file format (*.txt).
NWIS WQ - import water quality data from the National Water Information
System (NWIS) file format (*.txt). Note: Be sure to import the corresponding
stations before importing WQ data.
PHREEQC Output - import PHREEQC output data as AquaChem samples.
For more information on importing PHREEQC output data, please refer to
Importing PHREEQC Output on page 61.
Note: NWIS (http:/nwis.waterdata.usgs.gov/nwis/) is a large network covering the
United States of American, and provides access to water-resources data collected at
File Menu 53
approximately 1.5 million sites in all 50 States, the District of Columbia, and Puerto
Rico.
NOTE: Depending on the format, the first row (or column) must contain headers.
Optionally, the subsequent rows may contain the unit or the CAS registry number
allowing a more accurate matching of the database and import parameters.
The next line in the Import Options dialogue is Settings. This option allows you to use
previously defined import settings. This is useful for importing datasets with similar
formats. If you do not want to use import settings, then leave the settings field blank. If
you want to use previous import settings, press the button to load a list of import
configurations:
Select a configuration from the list, then click [OK].
If you do not have saved import settings available,
then click [Close].
The next step in the Import Options dialogue is to
specify the row at which to start importing. This
option allows you to exclude the first row(s) if it
contains header and/or unit data.
AquaChem also provides you the option to identify
and match CAS Registry numbers (Chemical
Abstract Services). If this option is enabled, AquaChem will use the CAS Registry
number rather than the parameter name to match parameters from the import file to the
database. In order to use this feature, specify the row (or column) of the import file that
contains the CAS registry number using the up/down arrows. Also, the registry number
must be specified in the AquaChem database parameters. This feature is useful if the
import file contains many organic contaminants, which often are named and spelled
differently, resulting in an unreliable match between the database and import file when
using names only. The CAS Registry number is unique for any registered chemical
substances and therefore all parameter matches are effectively realized. It must be
noted, however, that the CAS numbers exist only for chemical parameters. Parameters
such as TDS, pH, BOD, etc., do not have CAS numbers. If you do not have CAS
numbers in your file, then leave this box unchecked.
The import routine has an option to Check for existing Samples; this will allow you
to add data to already existing samples in your database. When this option is enabled,
AquaChem will check for existing SampleIDs in your project database, and if an
identical SampleID is found in the database, the import data will be written to the
corresponding sample. If the import field includes data which is already in the database,
the data in the database is automatically overwritten. This feature is useful, if data for
the same dataset has been analyzed by different labs and must be imported from
different source files. If the Add all imported records as new samples option is
enabled, every record in the import file will create a new sample in the database,

regardless if an identical SampleID exists or not. Please note that this may lead to
duplicate samples being created in your project database.
Example
To import a data file into your AquaChem database, please follow these steps:
Hint: Before proceeding with the import option, you should ensure that your
source file containing your water analysis data is properly formatted. For
your convenience, an Excel template is provided with AquaChem, which
includes some of the most common sample and station parameters. This file
is called Import_Template.XLS and can be found in your AquaChem
installation folder. If you wish, you may use this file for your data set.
Simply enter your data, save the Excel file under a new name and proceed
with the import options. Or, you may use the ImportData.xls file as a guide;
this file is also included in your AquaChem installation folder.
Step 1: Data Source File

Select File > Import from the main menu.
Press the button beside the File field to locate the source file.
Browse to the appropriate folder to locate your source file then click [Open].
Note: If your source file is an Access Database (*.mdb) file, you will be
prompted to select the appropriate table or query that contains the source data.
Your filename should now appear in the File field, and a preview of the file
should appear in the lower section of the dialogue.
Select the import Format for the source file (Samples as Rows or Samples as
Columns, etc.). For this demonstration, the Samples as Rows mode will be
used.
Select the row from which to start importing.
Enable or Disable the option to Match CAS #s.
Choose the import option to replace or append the existing samples.
File Menu 55
Once you have entered the necessary details in the first import options
dialogue, press the [Next>] button to proceed.
Step 2: Match Parameters

The next step in the Import data options is to Match Parameters.
The Match Parameters frame contains a table listing the Column numbers, the Source
text file headers, the Units in the text file, and corresponding AquaChem parameter
Internal Key values, as shown in the following Import Options dialogue.

There is also an option to apply a multiplication Factor to the incoming data set. A
multiplication factor is needed if the species for the same parameter do not correspond.
For example, if Silica is expressed in the import file as mg/L Si and as mg/L SiO2 in the
database. In order to calculate the transformation factor for the respective species you
may use the Species Converter, available in the Tools menu.
In this dialogue, you are required to match up the data in the source file to the
appropriate AquaChem parameter labels. If there are blank fields in the AquaChem
column, this means that no match parameter was found in the database. This may be
due to the lack of this parameter in the database, or that the parameter is spelled
differently in the Source file. If the cell stays empty, the respective parameter will not
be imported. For example, if your text file had the parameter name Conductivity, you
must match this up to the AquaChem parameter Internal Key name Cond. Blank fields
indicate that AquaChem has not found a matching parameter in the database. If a
matching parameter should exist but might be spelled differently than in the data
source, you may select it using the steps below:
Double-click in the grid cell under the Aquachem column and a combo box
will appear listing all of the available parameters in your AquaChem database.
Select the appropriate parameter to match to the import Source File column.
This will correctly link the parameters in the source file to the parameter names
in the AquaChem database template.
If the parameter to be imported is not included in the database, it may be created
prior to importing. Select <create> from the available list. An AquaChem
database parameter will be created for every Import parameter that has been
mapped to <create> when you click the [Next] button. You will be prompted
to enter the required information for each parameter to be created in such way.
File Menu 57
Repeat this step for each parameter in your source file which has not been
correctly mapped to an AquaChem database parameter.
Hint: If the field names in the file are identical to the field names in the AquaChem
database template file, the parameters will be mapped automatically to the
AquaChem column. Therefore, if you format your source file correctly prior
to importing, you can save some time in this step.
AquaChem allows you to import concentrations in the units which may be different
from the ones specified for this parameter in the database. These values will be
converted to the units used in the database during the import. Unless otherwise
specified, the units used for that parameter will be identical to those specified in the
database parameters options (under File > Database). To change the default units,
double-click in the corresponding grid cell under the Units column and you will see a
selection of available units (g/L, meq/L, mg/L, mmol/L, mol, ppm,
umol/L, ug/L). Select the desired unit, and repeat this for other parameters as needed.
The values will be converted into the project units.
Once you have mapped all units and parameters, press the [Next>] button to proceed.
If you have at least one Import parameter mapped to <create>, the following dialogue
will load:
Fill in the appropriate data and click [OK]. Make sure you select the appropriate
parameter type using the Type combo box at the top of the dialogue. You may later edit
these options later on in File>Database>Parameters. Click [Select] to copy
predefined information (CAS number, formula) from a list of predefined parameters.
The most important value that needs to be provided is the parameter name. Other values
can be specified after the import. If more than one parameter was mapped to <create>,
AquaChem will present a new dialogue for each parameter, which was marked with the
<Create> flag.
Once the last parameter was created, the dialogue will close and you will move to the
next step of the Import routine.

If the data does not appear to be correct, press the [<Previous] button to return to the
previous step.
Step 3: Unmapped Fields

The next dialogue contains a list of the AquaChem parameters which were not matched
up to parameters in the source file (ie. Unmapped Fields).
This dialogue allows you to enter constant values. For example, if all of the imported
samples belong to the same project or to the same location, but this information is not
included in the data, you may fill the respective fields automatically with the specified
value during this step of the import. For example, you may read the data from a file
called MW-1.xls indicating that all samples were taken from well MW-1. In this case,
you would enter "MW-1" as a constant value for location. To skip this step, leave these
fields blank.
To proceed to the last step in the import routine, press the [Next>] button. To return to
the previous step, press the [<Previous] button.
Upon proceeding, you will then see the following prompt:
File Menu 59
This option allows you to automatically create one symbol for each unique station in
the Station symbol group and assigns this symbol to the appropriate samples.
[Yes] to accept this feature, or [No] to ignore this option.
Step 4: Result Screen

The last dialogue in the Import options is a summary of the results of the data import.
The Result Screen dialogue shows the Number of new Samples and Stations that were
successfully imported, and the Number of parameters that were successfully mapped
and imported.
Before closing the import routine you can save your

import settings by clicking the [Save] button. This
option allows you to save the import settings (file
format, mapped parameters, units, factors, and
constant values) for future use. When you click the
[Save] button you will be prompted with a Save
Import Configuration dialogue as shown on the
right hand side. Simply enter a name for the import
configuration, click [OK] and then [Close]. After
successfully importing the data, you will return to the main database window showing
your active samples and stations. This concludes the necessary steps for importing data.
Once you are finished, press the [Close] button.

Importing PHREEQC Output
AquaChem can import files are that in PHREEQC selected output format. This is useful
if you generated a number of simulations for example by mixing two samples in
different proportions and you wish to save the simulations as AquaChem samples so
that you can use the programs plotting and reporting capabilities to analyze the results.
Prior to this import, the database must include at least one stations, and all parameters
in the PHREEQC output file must exist in the database parameters within AquaChem.
To confirm that the required database fields exist in the database, or to add fields to the
database, navigate to the Database settings by selecting File > Database from the main
menu, and then selecting the Parameters tab.
To import the PHREEQC output file, follow the steps below:
Selecting the Data Source
From the main menu, select File > Import > Sample Stations
The Import Options dialog box will appear on your screen.
Click the [...] button located beside the File field, and select the desired
PHREEQC output source file.
From the Format combo box, select the PHREEQC Output option.
Select which row to start importing data from
Choose to add the imported records as new samples, or overwrite existing
samples in the database using the appropriate radio button.
Click the [Next] button.
File Menu 61
Assign Station & Map Fields
The following dialog will appear on your screen:
Click the [...] button, and select the associated station from the list of stations.
Type a comment describing the simulation results (optional)
Under the Import tab, using the horizontal scroll bar, scroll across to the far
right of the preview table. In the far right column, labeled Select, select the
desired samples to include in the import. You can use the combo box located
below the table to make automatic selections from the table, e.g., Select All,
Select Solutions only, etc.
Click the Map Fields tab. Map the PHREEQC output fields to the appropriate
fields in the AquaChem database. Note: AquaChem will automatically map
fields that have the same parameter name.

Click the [Next>] button
Viewing Import Results
The data will then be imported. Once finished, the results screen will appear displaying
the number of samples imported (shown below).
Click the Close button to close the Import dialog.
File Menu 63
Time Series Data
A common requirement is to compare chemical data to non-chemical data such as water
levels, precipitation, evaporation etc. AquaChem allows you to import non-chemical
time series data from Text Files (.PRN, .TXT, .CSV, .OUT), Microsoft Excel
spreadsheets (.XLS) and Microsoft Access databases (.MDB).
The imported time series data can be then plotted independently on time series plots
and compared with chemical data.
To import non-chemical time series data, select File > Import > Time Series Data,
from the AquaChem main menu.
The following dialog will appear on your screen:
Selecting the Source File

Select the [...] button File field to specify the desired source file. A preview of the data
will show in the Preview Data table below. Please consider the following when
importing time series data:
The source field must contain the following columns: Date, Value and Legend.
The Date column contains the dates for each measurement in MM/DD/YYYY
format. The Value column contains the measurements of an attribute, e.g.,
precipitation, water levels etc. The Legend column contains a descriptive label
for each row which will be used for showing on plot legends, e.g., Precipitation,
Water Levels, and for distinguishing groups of data within the same time series
table.
Each column in the source data should have a header row, e.g., Date, Value,
Legend.

Any rows that contain a blank value for one of the above columns will not be
included on import.
When importing data from Access databases, you will be prompted to select the
desired Access table or query.
Click the [Next] button to proceed to the next step in the import process.
Matching Columns
Specify a Series Name and a brief description of the time series data. Please note that
the Series Name will be used to identify the time series when plotting the data on a
time series plot. It is recommend that you create a new table for any distinct data type,
such as water levels, participation, pumping etc.
The next step involves mapping the fields in the source data to the required fields in the
AquaChem database, and assigning the appropriate data type to each field.
Under the Match column, select the appropriate destination field for each field in the
source data. You must specify a field for Value, Date and Legend. For example, the date
field in the source data should be matched with the Date field, and the measurement
field should be matched with Value field. The Legend field should be assigned to a
column in the source data that contains a descriptive label, e.g., Water Level. This label
will be displayed on the time series plot legend.
Note: Each time series may only have one Value field (measured attribute). Additional
attributes must be imported as a separate time series.
Once the fields have been mapped, select the Next> button.
A warning message may appear if any rows in the source data are deemed invalid (see
below).
File Menu 65
A preview of the source data will appear (shown below).
Rows that cannot be imported will be highlighted yellow. A row will be deemed invalid
if it meets one of the following criterion:
The row contains empty cells
The data type of the source field and target field do not match. For example, if
you assign the Date field as a Text data type in the mapping step instead of a
Date data type.
Click the Next> button to continue.
The Results dialog will appear, displaying the number of imported records. Click the
Close button to complete the import process.
The imported time series can now be viewed in AquaChem by selecting Tools >
Lookup Tables > Time Series from the main menu. Please see ** for more
information.
For information on showing time series data on time series plots, please refer to Time
Series Plot on page 247.
3.1.7 Export
The Export option allows you to export the data or plots for use in other applications
such as Visual MODFLOW and Hydro GeoAnalyst. The Export command is only
available when the Active List window or a graph window is currently active.

Image
When any graph window is active, the File>Export>Image option is available.
Clicking this option will load the following dialogue:
You have the option of saving the image in .WMF (Windows metafile) format.
ESRI Shapefile
This option is available only when you have the Active Samples list or a Map plot
active and it allows you to export the data as an ESRI shape file (.SHP).
If the Active Samples list active, selecting this option will load the following dialogue:
File Menu 67
Use the button to add parameters to export (X and Y coordinates are selected by
default and cannot be removed).
To create the destination file, click the button beside Filename field. The
following dialogue will load:
Type in the name of the destination file that you wish to create and click [Save]. You
will be returned to the previous dialogue and the File name field will now be filled with
the appropriate address.

Click [Export] to export this point theme shapefile. The values for all specified
parameters will be included for every point in the attribute table.
If a Map plot is active, selecting the File>Export>ESRI Shapefile option will produce
a point or a polygon theme shapefile depending on the currently active symbol type. If
the map shows a plain symbol, scaled symbol or a pie plot, then a point theme will be
created holding all the chemistry per point in the attribute table. For example, for a pie
plot - all parameters; for a plain symbol - just StationID. If the map plot shows a Stiff or
Radial diagram per sampling point, then the respective diagrams are exported as
polygons, along with the current symbol label, and the data attributes. Since these
polygons are defined in map coordinates, you should optimize the symbol size in
AquaChem according to the final map scale in Hydro GeoAnalyst or ArcView.
Type in the name of the destination file and click [Save] to export the file.
Data
This menu item is available when the Active Samples list or a plot is active.
To export your sample/station data, select File>Export>Data while the Active Samples
list is active. The following dialogue will load:
Data may be exported in 2 formats: Samples as rows and One row per value. The One
row per value format means that for each parameter the stationid, sampleid, value, unit,
analysis comments, precision, MDL will be exported. This allows you to export the
complete information into an export file. However this format is less convenient if data
is to be used for plotting, statistics, etc. In the case of the standard One row per sample
format, only the concentration value for each measurement result will be written to the
export file.
By default, all the parameters are selected and will be exported.
File Menu 69
To remove parameters from the export, highlight the parameter you wish to
remove and click the button.
To add parameters to the list, click the button and select from the
parameters list that loads.
You may choose the parameter names or the parameter labels to be used as
headers in the destination file. Parameter labels are a good choice if you wish
to create a table or a presentation. Parameter names should be considered if the
exported table should be re imported back into a different AquaChem database,
as the parameter names will match automatically.
Click the button beside the File name field to create the destination file.
The destination file can be of type .PRN, .TXT, .CSV, and .XLS.
Click [Save] to generate the file.
Once you are finished, press the [Export] button.
You may also export data that was used to generate a specific plot. This feature is useful
if you wish to use this data in another plotting program. To export plot data, select the
plot you wish to export the data for and then select File>Export>Data. Once a window
containing the pertinent data loads, you have a choice of printing the data or saving it as
a .TXT, .CSV, or a .XLS file.
MODFLOW
The Export > MODFLOW option will export your current sample and station data to a
space-delimited text file. The data can then be used for the input (concentration
observation well data) of a Visual MODFLOW groundwater model.
To export the data:

Select File>Export>Visual MODFLOW from the main menu.
Click the button beside To File to generate the destination file. This file can
be a .TXT, .CSV, or .XLS file.
Select the Type of data to export. The default is Single Station/Parameter,
however you may choose Multiple Stations/Concentrations as well. See below
for a more extensive description of the second option.
Select the Start Date
Select the Target Time Unit
Select the Station to export
Select the parameter to export
Click [Export] to export the file
Each line in the generated file will have a time measurement and an observed
concentration for a single parameter. The start date is used to calculate the time for the
first observation.
NOTE: The [Export] button will become active only after the necessary options have
been specified.
If you choose Multiple Stations / Concentrations format, then the dialogue

shown below will appear:
Select the Start Date

Select the Target Time Unit
Select the stations you wish to export by checking the boxes beside them
Select the parameters you wish to export by checking the boxes beside them
This format is only practical if a Depth parameter value is available in your database.
After selecting all desired information, the observation name is concatenated with the
station code and depth in the resulting destination file.
Once you have specified the necessary settings, click the [Export] button to proceed
and generate the export file. Press the [Close] button to close this dialogue and return to
the main AquaChem window.
File Menu 71
KML File
This option allows you to export Station coordinates and associated parameter data to
.KML file, a file format supported by various geobrowsers, such as Google Earth.
When the KML file is imported into Google Earth, each station is projected on a 3D
globe as a single point symbol. Associated sample data may be viewed in a pop-up
information box for each station.
Note: .KML format requires station coordinates expressed in latitude and longitude.
Therefore, if your station coordinates are currently expressed in a projected coordinates
system (e.g., UTM), you must convert them to geographic coordinates (e.g., Lat/Long).
This can be easily done using the AquaChem UTM conversion tool.
To export data to KML file format, select File > Export > KML File from the main
menu. The Export to KML File dialog will appear on your screen.
The Export to Google Earth dialog consists of three tabs: Data, Options, Preview.
Data
Select the [...] button located beside the Filename field. The Export Data dialog box
will appear, where you can specify the desired destination folder and file name for the
.KML file.
Use the button to add parameters to the .KML file. When selected, the Parameters
dialog box will load, where you can select one or more parameters in the AquaChem
database. Please note, Coord_Long, Coord_Lat and Station ID are required paramters,
and are selected by default. These parameters cannot be removed.
If you wish to export sample data, be sure to add the Sample ID parameter.

Options
The Options tab provides several export options for displaying data in Google Earth.
Choose the desired station symbology from the Map Symbol combo box. When the
KML file is opened in Google Earth, each station will be displayed on the map using
the specified symbol.
The Symbol Size text box allows you to specify the size of the Map Symbol, when
displayed in Google Earth. Enter a value between 1 (smallest) and 10 (largest). Please
note, the map symbols can be further customized using various options provided by
Google Earth itself.
The Show Label allows you to enable or disable station labels. If this checkbox is
empty, by default station names will not be displayed as labels in Google Earth. If this
checkbox is checked, a station name label will appear beside each station.
Preview
The Preview tab provides a preview the data that will be exported to the KML file. The
data displayed in the Preview tab is read-only.
File Menu 73
Once you have selected the desired parameters, and set the appropriate options, click
the Export button to generate the .KML file. Upon exporting, you will be prompted to
open the file in Google Earth. If you have Google Earth installed, click the Yes
button to open the .KML file. If you do not have Google Earth, click the No button.
The file can be imported into manually into Google Earth by selecting File > Open
from the Google Earth main menu.
PDF File
This option allows you to export Plot reports to PDF file format.
Note: This option is only available when the Print Options window is shown on your
screen.
To export to PDF file format:
Create the desired plots (Plots > New), or open a saved plot configuration
(Plots > Open Configuration).
Select File > Print, from the main menu.
The Print Options window will appear on your screen. Configure the plot
report as desired using the available options.
With the Print Options window open, select File > Export > PDF file from
the main menu.
The Export to PDF file dialog will appear on your screen. Specify the
destination folder and the desired file name, and then click the Save button.
Please note that you must have a version of Adobe Acrobat reader installed in order to
view exported PDF documents.

3.1.8 Remote Database
Link to Remote Database

This option allows you to link remote Hydro GeoAnalyst (HGA) databases to the
AquaChem interface through an Open Database Connectivity (ODBC) connection.
Requirements
The following is required for setting up an HGA-AquaChem linked database:
An ODBC connection must be configured for the HGA database. For
instructions on how to set up an ODBC connection, please see Appendix B:
Configuring an ODBC Connection on page 409
Only projects that use the SWS Environmental database template can be linked
with AquaChem. If your project uses a different database template, please
contact SWS for more information.
If your database was created using HGA 2009.1 or earlier, you must make the
following changes to your database using the HGA template manager.
In the Parameter_Result table, make the chemical_name field a
Primary Key.
In the Parameter_Result table, change the Data type of the Outlier
field to Numeric.
In the Parameter_Result table, rename the comment field to
result_comment.
Follow the steps below to link your HGA database to the AquaChem interface.
[1] Launch AquaChem
[2] Create a new empty AquaChem database. Please see New on page 47 for
more information on creating a new empty database. It is important that a new
AquaChem database is created as once the tables are linked, the AquaChem
tables are deleted and data may be lost.
[3] From the main menu, select File \ Remote Database \ Link to Remote Data-
base. The following dialog will display:
File Menu 75
From the ODBC Data Source combobox, select the ODBC configuration that will be
used to link tables from the remote database. If your HGA database does not appear in
the combobox, review the ODBC connection settings to ensure it is set up correctly.
Once the database is selected, its corresponding server information will be shown in the
Server and Database field.
[4] Click the [Next] button to begin the automated linking process. The following
warning message will show:
Before proceeding it is highly recommended that you back up your HGA database.
[5] Click the [Yes] button to continue.
[6] If the linking is successful, the following message will show:
[7] Click the [Ok] button

[8] Close the Link Tables dialog by clicking the [Close] button
[9] From the main menu, select File / Close to close the current AquaChem project

[10] From the main menu, select File / Open to reopen the AquaChem project.
Locate the project file in the Open Database dialog and then click [Open]
[11] Upon reopening the project, you may receive the following message:
Before continuing, AquaChem needs to initialize some fields in the HGA database.
Select the [Ok] button to continue.
[12] In some cases the following message may appear:
This message will show when there are duplicate field names in the station table and the
sample table. If your HGA database already contains chemistry data, it is likely that this
message will show. Simply click [Yes] and AquaChem will fix the problem.
Now that the tables have been successfully linked, any changes made in one
application, will show in the other. For example, if you modify a station name in the
AquaChem station table, this change will also show in the HGA station list, and vice
versa.
Please note that AquaChem is now accessing data from a SQL Server database. This
means that the SQL Server must be running and you must be connected to the server in
order to access its data.
Note: After linking, some of the linked fields, e.g., sample_id, may not show as visible
in the station and sample tables in AquaChem. To make them visible, go to View \
Options and add the fields in the sample/station list options.
Import Linked Tables

If you are connected to a HGA linked SQL Server database, you can use this option to
covert the linked tables to a MS Access database format (*.aqc). This allows you to use
the database without a connection to the SQL Sever.
When this option is selected, the following message will be shown:
File Menu 77
Click the [Yes] button to proceed.
A save dialog will display prompting you to specify a name and location for the
database. Once specified, click the [Save] button.
When the tables have been converted to MS Access database format, the following
message will be shown.
3.1.9 Print
The Print command will load the print options for the current AquaChem window or
dialogue. The print icon in the toolbar serves the same purpose. The Print option
is only available when one of the following windows is active:
Plots
Tables (Spreadsheet View), or
Reports
Please refer to Chapter 4: Printing and Exporting Plots for more details.
3.1.10 Template Designer

Use the Template Designer to customize the pre-defined printing templates shipped
with the AquaChem demo database, or to create new ones.
Template Designer Interface

When you select Template Designer from the File menu, the following window will
appear:

Preview Window
Available
Templates
Template
Details
Page
guide
The Template Designer dialogue has three main components:

[1] Available Templates in the upper-left corner containing the Template Name
and a combo box listing the available templates.
[2] Template Details is located immediately below the Template Name field. This
includes the controls and tools for designing templates, such as:
Lines,
Fields,
Labels
Graphics, and
Margins
[3] Preview Window on the right side of the dialogue, containing a preview of the
Template as content is added or modified.
The options in the Template Designer allow you to:

Select the page size, orientation, and margins
Draw lines and borders
Define and position text block descriptors
Position user-entry fields
Add headers and footers, and
File Menu 79
Position and size bitmap graphics for a company logo
Adjust the margins of the plot display area
The following section provides more details on the functionality of the template
designer.
Template Designer Controls

The main controls and tools for the Template Designer are on the left side of the main
dialogue (as shown in the figure below).
At the top of this frame, you will see a list of
the available templates; you can select a
different template from the combo box.
AquaChem includes the following pre-
defined templates:
US Letter - Portrait
US Letter - Landscape
A4 - Portrait
A4 - Landscape
In the Template Designer dialogue:
Click button to add a new item
to the template.
Click button to delete the
currently highlighted item.
Note that the buttons are common to each
tab. For example, if you are in the Lines tab
and you press the button, a new border line will be added. You can then proceed to
enter the appropriate properties for this line in the fields below.
The button in the Template Designer dialogue will
load a Template Name dialogue as shown on the right. It
displays the full list of templates currently available and
will allow you to create and name new templates.
In the Template Name dialogue:
Click button to create a new template
Click button to remove an existing template
To rename a template simply place your mouse cursor in the appropriate field, then
enter a new text label. Once you are finished in this dialogue press [OK].
When positioning a line, field, or graphics, the X, Y page coordinates displayed in the
lower left section of the main Template Designer dialogue can be helpful. These

coordinates correspond to your mouse cursor location and can help you in the
placement of the start and end points.
The [Duplicate] button will duplicate the currently selected template. The duplicate
template will be named Copy of TemplateName, and the duplicate template will have
the same layout and characteristics as the originally selected template. If it is your first
time creating or customizing a Print Template, it may be easier to modify a duplicate
copy of an existing template, than to start from the beginning. Please note that each
Template must have a unique name.
NOTE: Although you have the option of modifying the default template designs, it is
strongly advised that you either duplicate the selected template, or create a new blank
template. This avoids damaging or losing the original template designs and ensures you
will always have a standard set of default Print Templates.
When you press the [Page Setup] button, the following Page Setup dialogue will
appear:
In this dialogue, in the upper Paper section you can define paper Size and Source.
In the lower Orientation section, you can define paper orientation and page Margins
for the template. The page margins will correspond to the location of the page border.
The page dimensions inside the margins will be used to automatically locate and size
the selected plots.
You can also access your standard Windows Printer options by pressing Printer button.
Once you are finished, press [OK] to return to the previous dialogue.
File Menu 81
Creating New Templates - Example
The following section describes the options of the Template Designer, and how it can
be used to build and customize your own templates. The brief instructions below tell
you how to create a basic printing template, and how to customize this to your own
preferences.
Click button to load the list of Templates.
Click button to create a new template.
Enter a name for the new template (e.g. Sample-Letter for these instructions).
Press [Close].
Choose this template from the combo box.
You will then see a new blank Print Template in the preview window. By default, all
new templates include a border and default page settings.
Creating Lines
The first tab in the template designer dialogue is Lines. This tab allows you to create
the Print Template form by drawing lines indicating the borders of the template Title
Blocks. Each line has a Name, Width, starting coordinates (X1, Y1), and ending
coordinates (X2, Y2). The coordinates units are in cm. The coordinates are measured
from the origin, which is the bottom left corner of the page.
In the Border frame you can show/hide the page border using the check-box, as well as
set the border width.
To create a new Line:
Click button and a new Line will be
created with the name new Line#.
Double-click in the Name field and enter
a unique name for the new line (e.g.
Line2).
Enter a line Width 0.2.
Enter the desired start and end
coordinates for the new line (X1, Y1
represents the starting point of the line,
and X2, Y2 represents the end point of the
line). The bottom-left corner of the
Preview Window serves as the origin for
the Template designer.
To edit an existing line, select the line from the list
and enter the new coordinates. For example, if you want to start a line at a point located
1.5 cm from the bottom of the page and 1.5 cm from the left side of the page, you would
enter a line with X1 = 1.5 and Y1= 1.5 (cm). Remember that you can always use the
mouse pointer to check the page coordinates, as shown on the left side of this dialogue.

If you want to enter line locations to coincide with margin locations, enter the following
items for the X or Y coordinate:
Enter L to have a line coordinate equal to the left margin location.
Enter R to have a line coordinate equal to the right margin location.
Enter T to have a line coordinate equal to the top margin location.
Enter B to have a line coordinate equal to the bottom margin location.
This is useful if you want the lines to automatically adjust as the page margins change.
An example is shown below:
In this example, a line would be located at a height of 4 cm from the bottom of the page
(Y1 and Y2 = 4) and the line would extend from the left page margin (X1 = L) to the
right page margin (X2 = R) as shown below.
NOTE: To allow for quick recognition, the selected line, field or label is colored in
red in the preview window. This will help you to quickly choose the starting and end
points.
To remove existing lines, select the line then press the button. The template
designer settings will automatically be saved to the database; as such there is no [Save]
button required in this dialogue.
File Menu 83
Creating Fields
The next two tabs in the template designer are
Fields and Labels. These provide options for
adding text to the template. The fields tab is used
to create, position and label the Text fields. Beside
each field, there will be a corresponding label.
The Text fields are the items which will show up
when you load the template into the print preview
window. They will be blank and prompt you to
enter the specific details.
To create a new Field:
Click button and a new Field will be
created with the name new Field#.
Enter a unique name for the field.
Enter the appropriate page coordinates
for the field (the position refers to the
page coordinate location for the bottom-left corner of the field). Remember to
leave room for the Label which will typically be placed to the LEFT of the field.
Select an appropriate font for the field. Click once in this field, and you should
see a button will appear. Press this button to access the font options for this
field.
To modify an existing field, select this item from the combo box, and make the desired
changes to the position, text value and/or font. The button can be used to remove
existing fields from the template.
The next step is to create a Label for the Text Field. As mentioned above, the Label is
commonly positioned immediately to the left of the Field, using the same Y-
coordinates. Therefore, take note of the Y-coordinates for the field(s) you just created,
so they can be used for the corresponding label.
Creating Labels
The fixed text Labels are hardcoded into the template; this means that this item will
always show up once the template has been selected, and will be Read-Only in the print
options window. Beside each label, there is a Field entry, which receives the actual text
entry for the printout when the template is loaded (information is entered into the fields
in the print preview window).
For example, a label item would be Date; beside the date, there would be a Date field.
When the template is loaded into the print options window, you will be prompted to
enter a date in the Date field, which corresponds to the plot or report(s) which has been
selected for printing.

AquaChem allows you to specify multiple labels at any location on the page. These
labels generally contain static project information such as Client, Project number, and
Date.
The Labels tab allows you to create, position
and customize the Labels on the template.
At the top of this dialogue, there are defaults for
a Header and Footer for the template. The
header position (Left, Center, or Right) can be
adjusted along with the font (press the button
to access the font options for the Header or
Footer). If you do not want a header or footer,
simply leave this field blank.
In the lines below, you will see the list of labels.
To create a new label:
Click button and a new Label will
be created with the name new Text#.
Enter a unique name for the label.
Enter the appropriate page coordinates
for the label. (X1, Y1 refers to the page position for the bottom-left corner of
the label). It is common to position the label to the left of the corresponding
field. If necessary, use the preview window as a guide.
Select an appropriate font for the label. Click once in this field, and you should
see a button appear. Press this button to access the font options for this
label.
To modify an existing Label, select the item from the combo box, and make the desired
changes to the position, text value and/or font. The button can be used to remove
existing Labels from the template.
Creating Graphics
The Graphics tab in the template designer dialogue allows you to import graphics
(.BMP, .GIF, or .JPG) into the template design.
File Menu 85
You may set the position of the image on the page
and specify the size as it will appear on the page.
Each of the default Print Templates has been
designed to accommodate an imported bitmap
image of your company logo or your clients logo
(or any image). AquaChem supports common
graphics files .BMP, .GIF, and .JPG.
To import a new bitmap image file:
Click button and a new Graphics
entry will be created with the name new
Picture#.
Enter a Name for the new graphics.
Click once in the File field and a
button should appear. Click this button to
browse the bitmap image file
(filename.BMP) and then to import the
image click [Open].
Enter the position coordinates of the bitmap (the position of the bitmap refers
to the X-Y page coordinates for the top-left corner of the bitmap image).
Enter the Width and Height of the selected bitmap file. The dimensions of the
bitmap image refers to the Width and Height of the bitmap image as it will
appear on the page. The bitmap image will be automatically re-sized (e.g.
stretched or compressed) to fit the dimensions.
You may also use the navigation and reduce/enlarge buttons to change the
position and size of the label.
To modify an existing bitmap file, select the graphics from the combo box, and make
the desired changes to the position, name, or dimensions. The button can be used to
remove existing bitmap logos from the list.

Adjusting Plot area Margins
The Margins tab in the template designer dialogue
allows you to define the area that may be used for
placing plots automatically. For example, if the
template includes figure information at the bottom
of the page, setting a margin of 5 or 6 cm will
prevent the automatic plot placement from using
this area and the plots will not overlap with these
template elements. This is done by simply entering
the distance (cm) form each side of the page you
would like the display area to be confined to in the
appropriate field (Top, Bottom, Left, and Right).
You can also turn the page border on or off using
the Show check box and set the width of the page
border line by entering an appropriate value (mm)
in the Width field.
This concludes the steps for creating Print Templates.
3.1.11 Preferences
The Preferences dialogue loads the general user preferences for AquaChem. These
can be accessed only when the sample/station list is active. This dialogue contains four
main tabs: General, Plots, PHREEQC, and Censored Data as shown below. A
detailed description for each of these tabs is provided in the following section.
File Menu 87
General
Parameters frame
In the Interface Colors dialogue, you can specify the AquaChem MDI (Multiple
Document Interface) main program window Background color. Simply click on the
button and a standard windows Color options dialogue will load allowing you to
choose another color.
Use the Project Location combo box to select the hemisphere for your project site.
Depending on the hemisphere, the seasons may be reversed. The seasons are counted
beginning with Spring (March 21 to June 20), in the Northern Hemisphere and Fall in
the Southern Hemisphere.
To view which season returns which number, consult the Calculations tab of the
Database.
Use the Document Root field to specify the path to the folder, containing documents
that are referenced from AquaChem records. Sample or station text fields may contain
filenames or internet addresses. For filenames, you may indicate the full filename
including the path or only the filename. In latter case, this file must be reside in the
documents root folder. This is convenient, if the documents have to be moved to a
different location. Since all reference files reside in the root folder, only the
document_root parameter has to be changed to indicate the new location. If the files are
specified including the full file path, then all records referencing the moved files must
be updated.

Water Quality Standards frame
In this frame, you can specify the set of Water Quality Standards to be used for the
current database in AquaChem. Multiple standards and levels can be set to active,
allowing you to check values against a mix of levels, e.g. ODWS and PWQO, or
USEPA and WHO. Values exceeding the respective water quality standards will be
highlighted using a color code when displaying the data. You may change the color that
should be associated with every level of exceedence by double-clicking on the color for
respective level.
The data for each Water Quality Standard is specified in the Database dialogue which
can be accessed through File > Database > Water Quality Standards. There, you may
edit existing values for the standards for each parameter. You can also create your own
set of Water Quality Standards and import or manually enter values for these new
standards.
Viewing Guidelines
Guideline exceedences can be viewed in the sample details table. However, when
multiple guidelines are active, there is no legend to find out what exceedances a
highlighted cell indicates.
To view all the guideline exceedences for a parameter in the sample details table,
simply click on the highlighted cell, and then right-click to display the Parameter
Details dialog (shown below).
File Menu 89
All the active guidelines that are exceeded are displayed at the bottom of the dialog, as
indicated in the image above.
Plots
The second tab in the Preferences dialogue contains settings for Plots which is used for
the settings in the Plots and Symbols.
Active Plots
The upper left frame of this dialogue lists
the Active Plots. This allows you to activate
/ deactivate the plots. Deactivated plots will
not appear in the Plots menu (main toolbar).
This allows you to hide plots which are
never used from the menu. Active Plots are
indicated by the presence of a checkmark
beside the plot. By default, all plots are
active.

Symbol Font
In the upper right frame of this dialogue you
will see options for the Symbol Font.
AquaChem provides two options for showing
symbols on plots and graphs: Geometric
Markers and True type fonts. If the
Geometric Markers option is selected, you
will be able to select from a variety of
geometric shapes when defining plot
symbols. If the True type fonts option is
selected, AquaChem will use True type
fonts for symbols on plots and graphs. As such, there is an unlimited number of
symbols that you can use for your project database. The default font selection is
WHI_Symbol. To choose another font type, press the button.
NOTE: The symbols can be defined for samples through the Plots > Define Symbol
or Line dialogue.
Plot Title Options

This frame includes settings for the
automatic plot titling option. When a new
Pie, Radial, or Stiff plot is created with
your samples, the plots will automatically
be titled with the descriptive fields
(parameters) listed here. You can specify
which parameters you would like to be
utilized when using the automatic title
option.
To do so, click the or button to add
or remove parameters. To change existing fields, simply double click in the field and
choose a new parameter from the combo box. The parameter order can be arranged
using the up and down buttons. Once you are satisfied with the parameters, you must
specify a Field Separator. This will be the character that separates the parameters in
the title of the plot. You can use any character as the field separator, however the most
common are a space, hyphen, comma, or a semi-colon.
Based on these preferences, all new Pie, Radial and Stiff plots will be titled with the
unique descriptive parameters for the individual sample. Using these parameters above,
you can see an example of a Pie Plot which is created with the automatic title option.
File Menu 91
The title of the Pie plot uses Sample_Date (8/15/1992), SampleID (MW-1-92), and
Location (Waterloo), separated by a comma.
The Plots tab also allows you to choose in which color the selected samples are
highlighted when a symbol is clicked. For example, if you use red often as symbol
color, you may want to select a different highlight color in order to distinguish which
symbols are selected and which ones are not.
PHREEQC
The third tab in the preferences dialogue has options for PHREEQC; this controls
specification of PHREEQC related Files and Folders.
Files and Folders

In this dialogue (shown below), you must specify the locations of the PHREEQC
Thermodynamic Database (phreeqc.dat) and the PHREEQC Executable
(phreeqc.exe) files. These files are required for running PHREEQC simulations.

Under the Files and Folders frame, press button beside the Thermodynamic
Database field and select the path and filename from the PHREEQC Thermodynamic
Database dialogue. From this dialogue, select either phreeqc.dat, Wateq4f.dat,
Pitzer.dat, or Minteq.dat. In addition, in the PHREEQC Executable field select the
path and filename for the phreeqc.exe file. Finally, specify the path and filename for
the USGS graphic user interface (PHREEQCI or PHREEQC for Windows executable,
if this component is installed). To change the directories for these files, press the
button beside each directory path, and specify the new file/folder location.
By default, all PHREEQC input and output files will be saved in your AquaChem
installation folder (default is Program Files\AquaChem).
PHREEQC-I or PHREEQC for Windows is required for Advanced PHREEQC
Simulations.
Once you are finished, click [Save] then [Close]. You are now ready to run PHREEQC.
Non-detects
Data generated from chemical analysis may fall below the method detection limit
(MDL) of the analytical procedure. These measurements are generally described as
nondetects, (rather than as zero or not present) and the appropriate limit of detection is
usually reported. In cases where measurement data are described as not detected, the
concentration of the chemical is unknown although it lies somewhere between zero and
detection limit. Data that includes both detected and non-detected results are called
censored data in the statistical literature. (Office of Environmental Information, U.S.
Environmental Protection Agency, 2000).
In AquaChem database the non detects are entered with a < sign. This tab allows you
to specify settings for handling censored data in plots and calculation.
Concentrations which are greater than the upper concentration limit the analysis
method can handle are rare in modern databases, since remeasuring the diluted sample
File Menu 93
normally solves the issue. However such greater than concentrations can occur in
historic data sets.
In this dialogue, you are presented with options for displaying non detects in plots and
all calculations except the Summary Statistics as mentioned above. AquaChem allows
you to enter and store approximate measured values using the less than (<) and greater
than (>) symbols. These options require you to specify whether these approximate
values will be ignored or included in the plots.
If you choose to Ignore non detects with graphics or calculations, they will
be treated as null entries.
If you choose Dont ignore non detect results, you may specify by which
factors <> these values are multiplied for the use in plots or calculations. For
example, if 2.0 and 0.5 are specified, a value of >10 will be taken as 20, and a
value of <10 will be taken as 5.
3.1.12 Database
The File > Database command loads the AquaChem database options for your current
database. This option is only available when the active list is the current window. For
details on the Database options dialogue, please refer to The AquaChem Database
section at the end of this chapter.
3.1.13 Exit
The Exit command will exit AquaChem. Ensure that all changes are saved to your
database before exiting the program.
3.2 Edit Menu

The Edit menu provides access to commonly used Windows tools such as Cut, Copy,
and Paste. The Cut, Copy, and Paste commands are not available when the active list
window is the active window; these options are only available when you are viewing or
editing data for a sample or a station.

3.2.1 Cut
Cuts selected data from the field and places it on the Windows Clipboard.
3.2.2 Copy
Copies the selected data or plot to the Windows Clipboard.
3.2.3 Paste
Pastes data from the Windows clipboard into the selected field. In order to paste
numerical values into a sample details field, the field must be active, which is indicated
by a flashing cursor in the field. Simply double-click in the appropriate field to activate
it and it will be ready to accept data from the clipboard.
3.2.4 Replace
The Replace command allows you to
replace data for an individual parameter
with a new value for all active samples in
the database or to multiply all existing
values by a specified factor.
Simply choose the method you wish to
apply and the parameter you wish to
apply this change to from the combo box
beside Parameter. Then enter the value
to replace or multiply by in the field beside the method combo box. Once you are
finished, click [Apply]. A warning message similar to the one shown below will appear:
Choose [Yes] to proceed or [No] to cancel the operation.

The Multiply by method may be useful for correcting import errors. E.g. the X
coordinates can be multiplied by 1000 in order to convert the inadvertently imported
km values into meters. Note that this method can also be used to bulk edit analysis meta
information such as Protocol or Method Detection Limit. For example if you know that
in all imported samples, the detection limit of mercury is 1 ng and the method 245.1
Edit Menu 95
was used for analysis, the replace feature is the fastest way for updating this
information. Alternatively this information has to be entered manually in the
sample detail screen, if it was not included in the import data source.
3.2.5 Find
The Find dialogue allows you to create queries of the samples or stations in the
AquaChem database.
You may run a Simple, Result meta data, Complex Search, Find Exceedances, Find
Maxima, or SQL Query search. Each query type is discussed below.
The records which satisfy the defined search criteria will then be highlighted in your
active list. You can now use the filter options in the active list to reduce the list of
samples or stations to the highlighted records or to remove highlighted records from
this list.
Simple
A simple search allows you to specify one criterion based on Station, Sample, or
Measured values.
All records matching the search criteria will be selected (highlighted) in the active list
window after the search operation is completed. This feature is very useful for filtering
the active list to include only those samples or stations which meet a specific criteria.
To run a Simple Search:
Enter a parameter in the Parameter field, or click button to select a
parameter from the list.
Select the desired Operator (<, >, =, LIKE). Searches for strings that use the =
operator return exact matches, whereas searches that use the LIKE operator
return matches that contain the substring you have specified in the Value text
field. Searches for character strings are not case sensitive.
Enter the corresponding parameter Value. (The units for the parameter value
will be read from the Database options for the selected parameter.)
Press [Apply].

Result meta data
A meta data search allows you to search for result meta data, e.g. all samples where the
method detection limit of mercury is above a given value. An example of useful meta
information is also whether the results originates from a filtered or unfiltered sample.
The meta data search allows you to quickly search for all samples having calcium
concentration results from filtered samples.
When you select Result meta data search, the following fields will be presented:
The set-up for the meta data search is very similar to that of a simple search, with the
exception of the extra field, Metadata field, which allows you to select the appropriate
meta data.
To run the Result meta data search:
From the Type combo box select Result meta data search
Select the desired Parameter, Metadata, and the Operator
Enter the corresponding Value
Click [Apply]
Complex Search
A complex search allows you to specify multiple criteria based on Station, Sample,
Measured, Calculated, Thermometer, and Modeled values.
When you select Complex Search the following dialogue will appear:
Edit Menu 97
This option allows for a more advanced search of your database. It allows you to
combine queries with logical operators, select the unit for each concentration parameter
and to search on function results as well. (e.g. Find all samples where Cl <50 AND
Hardness > 100).
To run a Complex Search:
From the top of the Find dialogue, select the Complex Search option
Enter a search string (Parameter, Operator, and Value)
Press the [Add to Criteria] button
This will cause the search string to be moved to the lower half of this dialogue.
You can now add an additional search string.
Press [Apply] after you entered the desired search strings, to run the query.
The Logical field is a combo box containing AND and OR. These logical operators
are used to link multiple search criteria. This field is only available after you have
entered at least one search criterion. The Parameter field is used to specify a database
parameter on which to base the query. Below the Operator field, there is a combo box
listing the available comparison operators (>, >=, <, <=, <>, LIKE, NOT LIKE). In the
Value field, enter a parameter value for the Find criteria. The Units field is used to
select a unit system for searches based on chemical parameters or their ratios. This may
be useful in the following example: you are searching for samples where concentration
of sodium exceeds that of chloride, indicating a sodium source other than halite. The
concentrations may be stored in mg/l in the database, but you may specify a search for a
Na/Cl ratio > 1 expressed in mmol/l.
The [Add to Criteria] button is used to transfer the specified search criteria to the
Search Criterion list box. You can also type the query expression directly into the

Search Criterion text field if you are familiar with the format. The and buttons
allow you to add or remove search strings directly and to form the search criteria frame.
Under the Options, you must specify the query options for the Advanced Search:
Clear current selection before query: this will cause the current search query
to be cleared, and run a fresh new query.
Add hits to current selection: the samples that were highlighted from a
previous query will remain so.
The Select Representative Samples Only option will find only samples that fulfill the
current query and are marked as representative in the Sample Details window. This
might be useful when comparing samples for different sites and you only want to see a
few representative samples per site on plots, reports, etc.
You can assign a representative sample for each site when entering the data in the
Sample Details window using Sample > Representative > On or checking the Sample
is representative of this site check box in Sample Details window. If you use the
Select Representative Samples Only option, only the samples which are
representative of each site, and which satisfy the search criterion are returned.
Below are a few examples of the Search Criterion and Search Results:
Date > 01/01/1960 Returns all records sampled after January 1st, 1960.
Location = Baden Returns all records with location "Baden".
Location LIKE Baden Returns all records with location containing the substring
"Baden" (e.g. Baden, Badenweiler, Badentown, etc.)
Na/Cl>1 Returns all records with excess Na with respect to Cl (choose
units of mmol/L when using ion ratios).
NOTE: The Find selection is context sensitive: if the Samples tab is active in the main
list, the find will allow you to build and run a Find operation on samples; if the Stations
tab is active, the find will be applied to stations.
NOTE: AquaChem allows you to save simple or complex queries for easy recall in the
future using the [Save] button. Saved queries can be retrieved either within the find
screen (select from combo box) or in the sample list by selecting it in the Filter combo
box.
Find Exceedances
A Find Exceedances query allows you to find samples with a parameter that exceeds a
specified water standard. When you select Find exceedances from the Type combo box,
the following fields will be presented.
Edit Menu 99
To run a Find Exceedances search:
From the Type combo box select Find Exceedances
Select the desired water standard from the Standard combo box ( See Water
Standards on page 131 for information on how to add water standards).
Select the desired parameter from the Parameter combo box.
The corresponding standard value for the selected parameter will display in the
Standard text box.
Click the [Apply] button to perform the search.
All records matching the criteria will be selected (highlighted) in the active list window
after the search operation is completed.
Find Maxima
The Find Maxima/Minima query allows you to find samples with the highest or
lowest values of a selected parameter in all samples or just one station.
To run a Find Maxima search:

From the Type combo box, select Find Maxima.
Select the desired parameter from the Parameter combo box.

Select the desired mode: Min or Max. If you select Min, AquaChem will locate
the sample with the lowest value for the selected parameter. If you select Max,
AquaChem will locate the sample with the highest value for the selected
parameter.
Choose the group of samples with which to perform the query. Choose All
Samples to locate the minima/maxima from all samples in the database.
Choose the Per Station to find to locate the minima/maxima for each station in
the database.
Click the [Apply] button
All records matching the criteria will be selected (highlighted) in the active list window
after the search operation is completed.
SQL Query
The SQL Query option allows you to query the AquaChem database using SQL syntax.
This options requires that you have an understanding of SQL statements as well as good
knowledge of the dataset.
To run a SQL Query:

Type the desired SQL statement in the white space (as shown in the image
above).
Click the Apply button.
The query results will be displayed in a separate window, called SQL Query (shown
below).
Edit Menu 101

The query results can be refined further by using the Find field in the top left corner of
the window. The contents of the window may be copied to the clipboard or sent to a
printer by right-clicking on the table, and selecting the appropriate option.
Find within Distance
The Find within Distance command can be found from the main menu under Edit >
Find within Distance. This command is only available when the Stations tab is
selected in the active window. Entering a specified distance (metres) in the dialog box
of the Find within Distance window and clicking OK will select all stations in the
active window within the specified distance.
3.3 View Menu
3.3.1 Table View

AquaChem allows you to view and edit data in a tabular spreadsheet-like format
containing all samples currently displayed in the Active sample list. This is a
convenient method of handling a series of data or comparing selected parameter values
for multiple samples. To create a spreadsheet view of the database, select Table View
from the View menu. You can then use the Create option to create your own template,
view the Default table view, or any customized table view.
Create
When you select the Create option, a Table View Settings dialogue will appear (as
shown below) listing the parameters that will be included in the columns of the
spreadsheet.

The Parameters dialogue tab can be used to select only those parameters you are
interested in viewing/editing in a spreadsheet format.
At the top of this dialogue, in the Settings field, you will see the name of the current
table.
In the lower half of the Table View settings dialogue, you will see
the list of parameters as they will appear in the table. The order of the
parameters can be changed by using the top, up, down, and bottom
arrow buttons (as shown here).
Parameters can be added or removed from the table view.
To add a parameter,
Click the button in the Table View settings
dialogue and a Parameters dialogue will appear as
shown on the right.
Select the Parameter category by pressing the
button
Choose parameter(s) from the list that appears
Press the [Select] button.
Press [Close] to return to the previous dialogue.
To delete a parameter(s), simply select parameter(s) from this list and press the
button.
View Menu 103

The Unit for the table view can also be changed, along with the column (Col Title) or
row titles and the number of digits used to display the results. Limiting the number of
digits is useful when displaying function or ratio results. Once you are satisfied with the
Table view, press the [Save] button at the bottom of this dialogue. Alternatively, you
may save the table view settings under a new name. To do so, press the [Save As]
button at the bottom of this dialogue, and this will load the Save Settings dialogue as
shown below.
In this dialogue, enter a Name and an optional Description for the new Table View you
have created and press [Save] to return to the Table View settings dialogue. Saved
settings can now be retrieved from the Settings combo box of the Table View Settings
dialogue. In addition, this new Table View will now appear under the AquaChem View
> Table View menu below the Default table view.
The Options tab allows you to further customize the report.

The Format may be set to Samples as Rows (standard) or Samples as Columns; the
latter gives a better overview if the spreadsheet contains many parameters, but only a
few samples. In the Highlight Exceedances combo box you may define whether and
how values exceeding the currently active water standard will be highlighted. The
selection includes using a bold font for the exceeding values or marking the cell with
background color showing which level of the standard has been offended. The legend
for those colors is shown at the bottom of the screen. The Show Standard option
allows you to include the standards values below the row or column of parameter
names. Note that all levels of the standards will be shown for multi level standards, e.g.
MCL (Maximum Contaminant Level), MCLG (MCL Goal), AO (Aesthetic objective).
You can define the code that displays for both non-detect values and not analyzed
values, using the Non Detect Code and Not analyzed code text boxes, respectively. In
the Show Statistics grid, the user may define statistical values that will be added
below the last sample row or column. All summary statistics functions may be used.
Typically the minimum, maximum, mean, percentile, etc., functions are useful in this
context. To add statistical functions,
Press the button
Select one or several functions from the statistical functions
Press the [Select] button in the screen shown below
Back in the spreadsheet option tab, you may change the default column or row title for
the statistics function using the title column in the screen shown above. For percentiles,
you must define the fraction of percentile in the value column that should be calculated,
e.g. enter 0.25 for a quartile or 0.5 for the median.
Once you are finished, click [OK] to load the Table View window.
View Menu 105

In this dialogue, the colored cells indicate sample exceedences, as defined by the
currently selected Water Quality Standards (WHO, CCME or US EPA). Samples which
exceed the guidelines will be shaded with the appropriate color, as defined in the
File>Preferences>General. At the top of the table view, an water quality standards
table is displayed.
You may edit the data in this window as needed; simply edit the required cells with new
values. New data will be automatically saved to the database.
NOTE: You may not edit a cell displaying a station parameter. The reason for this is
that the station parameters are not entered for each sample; instead each sample has a
reference to the station table. Editing a station would edit this station in all samples
where it is referenced. If you need to reference a different station for a sample, use the
Assign Station option when you are in the Sample Details window (Sample > Assign
Station). If you need to assign a station that does not yet exist in the database, create a
new station using the Station > New command. You also may not edit values in the
cells that are assigned formulas, e.g. a ratio of one parameter to another or the
calculated electroneutrality, hardness, sum of cations, etc.
You may print the table view by pressing the [Print] button at the bottom of the
window, or select Print from the main menu.

Select File > Save from the main menu to save the table view; the file may be saved in
.TXT, .CSV, or .XLS format.
To return to the main AquaChem window, press [Close].
Default
The Default command will load a default Table View with default parameter settings.
Contaminants
The Contaminants command will load a Table View with common contaminants.
3.3.2 Options
The Options command will load the options dialogue for the current AquaChem
window. There are options available for the various AquaChem windows. The options
will be different for a plot, table view, active list, and the Sample Details window. Each
of these is explained below. The same function is performed by the Options icon
on the toolbar.
Options - Active List

The active sample/station list can contain any sample/station description parameter
from your database. To edit the parameters in the active list, select Options from the
View menu (alternatively you can press the [Sort] button at the bottom of the active list
window).
This dialogue allows you to add/remove the
parameters which appear in the active list of
samples or stations, or adjust their position
using the up/down buttons. To add a new item
click the button; to remove an existing
item, click the button. Note that for
performance reasons only sample and station
parameters can be included in these lists.
Additionally you can change the existing
parameters. To do so, double-click on a
parameter and select a new parameter from the combo box.
The Col title column contains the display names for each field. This column is editable,
allowing you to modify the display titles of each field.
The Sort Order column allows you to specify the sort options for your active list. The
active list will be ordered based on the assigned sort number given to each field. For
example, in the image above, the list will be sorted by Station_ID and then by
Sample_Date and Sample_ID.
View Menu 107
To move fields in this dialogue, use the or buttons.
When you are finished press the [Close] button at the bottom of the dialogue to apply
the changes to the active list.
NOTE: The active samples list and the active stations list each has its own sorting
options. To access the sorting options for the Active Stations list, ensure the Stations
tab is selected in the active list when you select View > Options.
Options - Sample Details

When a Sample Details window is active,
click Options from the View menu to
access the Sample Details Options
dialogue as shown on the right.
Under the Analysis tab, you can edit the
settings of the Sample Details window,
specifically the Measured parameters tab.
Fields can be turned on or off, by selecting
Yes/No from the relevant combo box. You
may also select the alternative units, a
default parameter group, and enable/disable
guideline exceedances (to activate or
deactivate this option). You may show or hide the following columns:
Comment: allows you to add a comment for each measured value (e.g. any
difficulties encountered while measuring a particular parameter
Standard: select a level within the current water standard to be displayed with
every measured result
Protocol: protocol used for sample measurement
MDL: method detection limit
Precision: precision of measurement
Outlier: outlier check-box (data considered outliers will no be shown on plots
or included in calculations)
Alternative unit: displays an alternate unit (e.g. meq/L when a value is
expressed in mg/L)
Alternative unit format: the conversion process from one unit to another may
generate many decimal places. Use this filed to set how many decimal places
you want to appear
Default parameter group: the parameter group that is loaded by default
(parameter groups may be defined in File>Database>Parameter Groups)
Highlight exceedences: choose whether or not to highlight guideline
exceedences
If one or all of these parameters are not needed, you may hide the respective columns
from the Sample Details window.

Under the Functions tab (shown on the
right) you may edit the settings of the
calculations which appear under the
Calculated tab in the Sample Details
window. These options allow you to
control the appearance of the Calculated
fields. The names of the Calculated
parameters can be edited under the Title
column. The units and number of decimal
places for the Calculated values can also
be adjusted. The order of the calculated
parameters can be arranged using the
and arrows.
Functions can also be added or removed using the and buttons respectively.
Once you are finished, press the [OK] button to return to the Sample Details window.
For more details on the Calculations performed by AquaChem, please see the File >
Database > Calculations (section 3.11.9, Calculations).
Options - Table View

If you select View > Options while a Table View window is open, this will load the
Table View Settings dialogue for defining the view of the selected Table (i.e. available
parameters, table layout, etc.).
Options - Plots
If you select View > Options while a Plot window is open, this will load the Plot
Options dialogue for that plot type.
Options - Reports
If you select Options from the View menu, while a Report window is open, this will
load the Report Options dialogue for that specific Report type.
3.4 Filter Menu

The options under the Filter menu allow you to temporarily hide samples, and work
with only a few samples or a subset of your database. Omitted samples will be excluded
from any plots, tables, reports, or calculations. These options allow you to store several
projects in the same database, but focus on specific sites or locations, and produce site-
specific plots and reports.
Filter Menu 109

NOTE: The Filter options apply to both the Stations and the Samples. For example,
when a station is temporarily omitted, all samples associated with that station will also
be temporarily omitted from the active list.
Show All
Using this command restores all the samples or stations to your active list, e.g. any
samples that you omit can be reinstated into the active list by choosing Show All (Ctrl-
A) option from the Filter menu.
Show only selected

This option allows you to display only the selected sample(s) or station(s). All non-
selected records will be hidden from the active list. When selecting samples/stations in
the active list with the mouse, remember that AquaChem supports the standard
Windows selection functions: press <Shift> or <Ctrl> to select multiple records.
Omit selected
This option hides the selected sample(s) or station(s) from the active list. These samples
or stations are not deleted; they are simply not shown in the active list window, so that
you may work with a subset of the database.
Invert Selection
Use this command to select all records that are not selected, and de-select all records
that are currently selected.
Select Associated Samples/Stations

Use this command to select all samples which are associated with a station(s) or vice
versa. For example, if you are in Stations mode and you want to locate all samples
which are associated with a selected station, simply click Filter > Select Associated
Samples then switch to the Samples tab and those samples which are associated with
that station will be highlighted. This command can be applied to multiple stations or
samples. Use the <Shift> or <Ctrl> keys on your keyboard to select multiple records.

Open Selection
This command allows you to retrieve a previously saved data selection:
In the Open Selection dialogue, select a previously saved selection from the list and
press [OK]. All records belonging to the selection file will then be highlighted in the
active list.
If you want to work exclusively with the samples from the selection file, select Show
Only selected after opening the selection file. Selections can also be retrieved from the
active list as shown below:
Save Selection
The Save Selection command saves the list of currently selected samples or stations to
your database. In the Save Selection dialogue enter the name of the file. This file can
be opened in later sessions to work with the same subset of the database.
Filter Menu 111

3.5 Stations/Samples Menu
This menu is automatically updated to reflect the current context (sample or station) of
the records list in AquaChem. If the Samples tab is selected in your list, or if you have
a Sample Details window active, then this menu item will show as Samples. If the
Stations tab is selected in your list, or if you have a Station Details window active,
then this menu item will show as Stations. Each of the Stations/Samples menu item is
explained below.
3.5.1 New
This item allows you to create a new sample or a new station. When you select
Stations > New, you will see the a Station Details window:
To add station data, click with your mouse in the input fields and type in the required
data. Use the <Enter> key to accept the value and advance to the cell below. Click the
[Save] button at the bottom of the details window to add the new record to your
database.
When you select Samples > New, you will see a blank Sample Details window:

NOTE: You must have at least one pre-defined station in your database before creating
a new sample. Therefore, when you create a new database, you must first create a
minimum of one station; then you may create a new sample and Assign this station to
this new sample.
To add sample data, click with your mouse in the input fields and type in the required
data. Click the [Save] button at the bottom of the details window to add the new record
to your database.
3.5.2 Clone
Creates a duplicate sample or station. In this procedure only the potentially common
data among different samples (such as sampling data, station, etc.) are copied. Cloning
samples can be an efficient way of creating multiple samples belonging to the same
sampling event.
Stations/Samples Menu 113

3.5.3 Edit
Opens the Sample/Station Details window for the selected sample or station.
3.5.4 Delete
Deletes the selected sample or station.
3.5.5 Assign Symbol

The Assign Symbol option allows you to assign symbols to your samples. This option
is only available when you are in Samples mode.
To assign symbols to samples:
Select the desired sample(s) in your active
list
From the main menu, select Samples >
Assign Symbol.
The Assign Symbol dialogue will appear,
and provide a list of the available symbol
names and the corresponding symbols.
Choose one symbol from this list and click the [Assign] button. This symbol
will then be assigned to the selected sample(s).
To return to the active list of samples press [Close].
To edit the symbol options, press the [Edit] button. This will load the Define Symbol
or Line dialogue as shown below.

In this dialogue, you can create symbols and symbol groups, and define the symbol
characteristics. The upper portion of this dialogue contains the Symbol Group and the
symbols belonging to this group. You can create multiple symbol groups for your
samples. For example, you may want to assign symbols based on site, however you
may also want to assign symbols based on geology, aquifer body or another variables.
To do this, simply create a new symbol group, define the symbols, and assign these
symbols to the samples. However, only one symbol group may be plotted at a time.
Samples that have not been assigned any symbol of the current symbol group are
automatically assigned Symbol 1 of the Default group.
Symbols Tab
There are two default symbol groups included with every new AquaChem database:
Default and Station. The Default symbol group includes one symbol, called Default.
The Station symbol group includes one symbol for each unique station ID that is
created in your database. Each time a new station is created in your database, a
corresponding symbol will be created in the Station symbol group; the symbol name
will be identical to the Station ID.
To create new symbol groups, click button beside the combo box below the
Symbol Group combo box:
The Symbol Groups dialogue will appear as shown below:

Click button to create a new symbol group and then enter a name for the
new symbol group
Click button to delete existing symbol groups
Click [OK] to return to the previous dialogue
The Symbol Name on Legend frame lists the available symbols, their name and status,
for the corresponding symbol group.
To add or remove symbols from a symbol group:
Click button to add a symbol to the group
Click on the delete button to delete the selected symbol
The symbols with a check mark beside them are active; as a result, the samples
associated with these symbols will be displayed on the open plots. To remove a group
of sample data points from all of the open graphs, simply click on the appropriate check
box to de-activate the corresponding symbols. The following buttons also appear in this
dialogue:
To activate all symbols, press the [Select All] button.
To deactivate all symbols, press the [Unselect All] button. To move

symbols in this list, use the up/down arrow buttons.
To move the symbol up or down on the list.
To sort the symbols alphabetically.

To edit the selected symbol (see Editing Symbols on page 117)
To save the current symbol configuration.
Editing Symbols
When the Edit Symbol button is selected, the following dialog will appear on your
screen.
Under the Symbol tab you will see different shapes of the symbols. The Color and Size
of the symbol can be modified and Symbol Previewed as it will appear on the plots.
AquaChem is capable of using geometric markers (default) or True type fonts for
symbols on plots and graphs. The symbol type can be changed in the Preferences
dialog (see Preferences on page 87).
Under the Connecting Line tab you can select Style, Width and Color. Each symbol is
associated with a particular line style. This line style, the width of the line, and the line
color can be customized for each symbol. The Style field displays a selection of six line
styles, a line width, and a line color that can be displayed in the Depth Profile Plot,
Schoeller graph and the Time Series graph to connect associated data points. Line styles
other than solid can only be applied if the line width does not exceed 0.3 mm.
Click [Apply] to save changes you made to the symbols. To return to the main
AquaChem window, press the [Close] button.
Options Tab
The Show only symbols present in record list option allows you to hide symbols,
which are not used by any of the active samples. This can be useful when, for example,

your project includes tens of stations but you would like to have quick access to the
three stations you are currently working with.
The Identify Samples option is used to highlight the samples in the active list that are
associated with the selected symbol.
Creating New Symbols

Follow the instructions below to create a new symbol:
Select a Symbol Group from the combo box at the top of this dialogue
Press the button and a new field will be added to the list of symbols
Enter a name for the new symbol
Then press the <Enter> key (on your keyboard) to accept the new name
Define the symbol properties in the bottom section of this dialogue
Choose a symbol character from the list of available symbols
Choose a Color for the new symbol. To access the color options, press the
button beside the color field, and select a color from the Color palette.
Choose a Size for the symbol. A list of font sizes can be accessed by clicking
the button from the combo box.
Press [Apply] to create the symbol
Press [Close] and return to your sample list

Now use the Samples > Assign Symbol option to assign this symbol to the desired
samples. If done successfully, the active samples window will display a column listing
the symbol number which is assigned to each sample.
Auto Generate Symbols

AquaChem includes a convenient feature that allows you to automatically create
symbols based on station database parameters. For example, your station data contains
a parameter Geology and ten distinct geology terms have been assigned to the
stations within the current project. Instead of searching for all different geology terms
and adding a symbol for each one, you may use the Auto feature to create these items.
Press the [Auto] button in the Define Symbol or Line dialogue to load this option.
Typically, parameters that should later be used as symbol labels should be defined as
list of values (pick list) in order to guarantee consistent spelling.
NOTE: The auto generate symbols option is not available for the Default symbol
group. You must first create a new symbol group in order to activate the [Auto] button
and to use this option.
In the Auto Generate Symbols dialogue, you will be

prompted to choose a parameter for which symbols
will be automatically generated. The available
parameters are all Sample and Station description
parameters and measured parameters as defined in
your database template.
Numeric and text parameters will be handled
differently. If you choose a parameter of type text, e.g.
Geology, the grid below the selection box will be filled
with all geology expression that could be retrieved
from the current data set. You may edit or remove
expressions that are not required or add new geology
expressions. Note that for new expressions, a symbol
will be created, but no samples will be initially assigned to this symbol.

After selecting a numeric parameter (any station,
sample or measured parameter) the grid below the
selection box will be filled with 5 classes dividing the
range in which the selected parameter is represented in
the database into regular intervals. You may remove,
edit and add any intervals and edit the interval legend.
A unique symbol character will be generated for each
symbol group, and will use the default font size of 12
and default color black.
Select the desired field and click [OK] to return to the
Define Symbol or Line dialogue, where you will see
the new symbols which were automatically generated.
You now have the option of modifying these new
symbols (i.e. the shape, color, name, size, etc.).
The new symbols are automatically assigned to the samples in your database; the
symbols will be assigned to the matching parameter for that sample. For example, if
you automatically generate symbol groups based on Location, AquaChem will search
your database for all instances of the Location parameter, and create a symbol for each
unique entry for Location. For numeric parameter, each sample will be assigned to the
symbol, where the sample parameter lies between minimum and maximum value
specified for this symbol.
3.5.6 Assign Station

The Assign Station option allows
you to assign a station to the selected
sample. This menu item is only
available when a Sample Details
window is active.
When you select Samples > Assign
Station from the main menu, a
Station List dialogue (as shown here)
will appear with a list of the available
stations in your database.
From this dialogue, you may select a station directly from the list; or if you have large
list of stations, the Find feature at the top of this window can be helpful. Once you have
located the desired station for this sample, press the [Assign] button at the bottom of
this dialogue and this will return you to the Sample Details window.

3.5.7 Representative On / Off
This option defines the Representative samples flag for the selected sample(s). A
representative sample is indicated by the presence of a check mark in the Active
Samples window as shown below.
This feature is convenient when handling a large dataset consisting of many samples
from multiple stations. By marking manually one or several samples per station as
representative, you may later filter these samples much more quickly when creating
plots comparing all stations, where the selection of all samples would make the plot
confusing.
When you perform a search or calculation, you may choose to use only samples in the
active list which are representative of each site.
To enable this option, choose Sample > Representative > On.
To disable this option, select Sample > Representative > Off (or manually
remove the check mark in the Sample Details window).
NOTE: The Representative menu item is only available when you are in the samples
mode.
3.5.8 Count Selected

This menu item counts the number and percentage of records selected in the samples
table.

3.5.9 Goto next Selected (CTRL+S)
Use this menu item to navigate highlighted records in the sample or station tables.
3.6 Plots Menu

The following section provides a brief summary of the commands in the Plots menu.
For more details on the AquaChem plots and the plot options, please refer to Chapter 4.
3.6.1 New
This item allows you to create a new plot. See Chapter 4: Plots for more details.
3.6.2 Open Configuration

Opens a previously saved plot configuration.
3.6.3 Save Configuration

Saves the current set of plots and their settings to the current AquaChem database.
3.6.4 Close All Plots

Closes all plot windows.
3.6.5 List of Plots

Loads the List of Plots window. The List of Plots contains a list of all opened plots ,
and allows you to make changes to multiple plots simultaneously. For example, you
may have generated time series plots for each station in your project. Using the list of
plots, you can quickly adjust the axis extents, change fonts and symbols, etc. for all
opened plots, simultaneously.

To make changes to multiple plots in the plots list,
Highlight the desired plots by holding the SHIFT key on your keyboard, and
selecting each plot.
Select one of the buttons in the Options frame to load the associated options.
You may change settings for the X-axis, Y-axis, plot Title and plot Legend. You
may also show/hide the Plot grid. For more information on these plots options,
please refer to Common Plot Features on page 184.
Once the desired changes have been made, click the Refresh button to apply
the changes to the highlighted plots.
You may also select the following buttons:
Close Plots - closes the highlighted plots
Minimize Plots - minimize the highlighted plots
Restore Plots - displays any of the highlighted plots that have been minimized.
Refresh - applies changes made in the options to all highlighted plots.
Plots Menu 123

3.6.6 Define Symbol or Line
Loads the Define Symbol or Line dialogue for defining symbol and line properties as
they appear in the plots and graphs. For more details on this dialogue, please refer to the
sections Assign Symbol, Creating New Symbols, and Auto Generate Symbols above.
3.6.7 Show Sample Data

If this option is selected, AquaChem will display a window with the data for the
selected sample. Simply click on a sample point from the plot and the Info data
dialogue will appear. Each time you click on a new sample point, the new data is loaded
into dialogue. An example is shown below.
NOTE: You may need to re-arrange the positions of your windows in order to see the
sample data dialogue.
3.6.8 Identify Plot Data

The Identify option allows you to link the plotted data to the samples in the active list.
This allows you to click on a point in the graph and view the corresponding sample in

the active list. This is useful when you have a large number of samples plotted on one
plot, and you want to identify outliers.
There are three options available for selecting and identifying points on a plot: None,
Selected Plot, and All Plots. The default mode to identify points is on All Plots; this
means that all data points on all plots are linked to the database. These three options are
described below:
None
If you click on a plot, no samples will be highlighted. The data points on the graphs are
not linked to the database which means that samples are not identified. When you have
several open graphs and a large database with many samples, it may be convenient to
have no link between the graphs and the database in order to increase the speed of the
various AquaChem operations.
Selected Plot
Only the data points in the active graph are linked to the database. The plotted point is
activated (turns red color by default) and is selected in the sample list. This mode is
useful if you are working with a large data set and want to focus on just one graph.
All plots
The sampling point of the corresponding sample is activated on all plot windows and on
the sample list. If you are working with several graphs, you can simultaneously identify
a sample in all plots by clicking near a point in any of the plots, or by clicking on a
sample in the active list. The sample will become selected in the active list, and the
corresponding data points will be highlighted in red (by default) in all the open plot
windows. If the Table view is open, the records will be identified here as well.
3.7 Reports Menu

The Reports allow you to create a summary of your data from your AquaChem
database. AquaChem generates seven pre-defined reports and also allows you to create
your own report templates.
These reports are all generated in a separate Report window in a spreadsheet view. The
reports can be printed as is using the [Print] button on the lower-left corner of the
window or saved using the [Save] button.
The following is a brief summary of the options under the Reports menu. For more
details on Reports, please refer to Chapter 5: Reports.
Reports Menu 125

3.7.1 Compare Sample
The Compare Sample report allows you to compare a sample in your database to
another sample or multiple samples. The Compare Sample report uses a linear
regression algorithm to generate the Correlation coefficient and the Euclidean
distance between a selected sample and all other active samples. Samples having a
chemical composition similar to the selected sample will have a correlation close to 1
and a small euclidean distance. Samples having similar chemistry, but being diluted
with respect to each other will have correlation close to 1, but a large euclidean
distance. Samples with little similarity will have a correlation coefficient close to 0.
3.7.2 Mix Samples

The Mix Samples report generates solution concentrations resulting from the step-wise
mixing of specified proportions of two selected samples from the project database.
3.7.3 Water Quality Standards

The Water Quality Standards report provides a summary of parameters exceeding the
established Water Quality Standards for the selected sample. The selected samples are
compared to the pre-defined Water Quality Standards as specified in the Preferences
in the File menu.
3.7.4 Rock Source Deduction

This report allows you to determine with what kind of minerals the water sample has
been in contact with during its subsurface journey. The results are based on ion ratios
and total dissolved solids found in the sample. If results do not meet expectations, they
should be confirmed with more a detailed study based on multiple samples, aquifer
mineralogy analysis, modeling, and plots.
3.7.5 Statistics
The Statistics submenu provides several statistical analyses you may wish to perform
on your data.
Summary Statistics
Generates the summary statistics such as Minimum, Maximum, Mean, and Percentiles
for all samples available in the project.

Correlation Matrix
Generates a correlation matrix for a specified number of sample parameters that are
common to all active samples. A linear regression routine calculates the regression
coefficient (r), and the slope and intercept of the regression line.
Trend Analysis
Calculates the trend for a selected parameter using linear regression, Sens test, or
Mann-Kendall test.
Outlier Tests
Uses Dixons (extreme value) test, Discordance test, Rosners test, and Walshs test to
determine whether there are any outliers for a specified parameter in the dataset.
Tests for normality

Use the Studentized range test (t-test), Gearys test, Shapiro Wilk test (W test), or
Skewness and Kurtosis test to determine if the values for a specified parameter follow
normal distribution.
3.7.6 Sample Summary

The Sample Summary report provides a general overview of a sample including major
ions, hydrochemical facies (e.g. Na-Cl), calculated hardness, ion balance, ion ratios,
etc.
3.7.7 GeoThermometers
This report displays estimations of the original temperature in the subsurface. This
report is an example of a user-defined report and may be deleted if not needed.
3.7.8 Isotopes
This report displays values for common isotopes. This report is an example of a user-
defined report and may be deleted if not needed.
3.7.9 Report Designer

The Report Designer allows you to customize your own reports based on a single
sample. The user defined reports may contain any parameter, ratio of parameters or
function values. It is also possible to add a template and create a print ready output for
your report. For more information refer to Chapter 5: Reports.
Reports Menu 127

3.8 Tools Menu
The Tools menu provides access to the data analysis tools, including converters,
calculators, LookUp Tables, and access to the PHREEQC modeling interface. The
following is a brief summary of the options under the Tools menu. For more details on
Tools, please refer to Chapter 6: Tools.
3.8.1 Calculators
When you access the Calculator option from the Tools menu, you will find the
following options:
Aquachem Function
The Aquachem Function is a complement to the Calculated parameters tab available
in the Sample Details window. It allows you to calculate any function in any available
unit quickly and easily, based on the selected sample. The calculations in the Sample
Details window are fixed and typically contain only the most commonly used
calculations. However, if you want to use some of the other calculations the Aquachem
Function dialogue provides these options.
Decay Calculator
This tool allows you to calculate the degradation of a species by a first order reaction:
dC A
C A
dt
You may choose to calculate:

Concentration after a specified amount of time
Time to reach a specified concentration
Estimate half life from given measurement concentration values
AquaChem includes half-lives for more than 300 species, for physical phases including
air, soil, groundwater and surface water. These half-lives are taken from the following
reference: Ph. Howard et al. (1991): Handbook of Environmental Degradation Rates.

This tool helps you to fill in data for missing cations or anions, using the charge balance
and existing measured values for other ions for the sample.

This tool helps you to calculate the formula weight based on a user-defined formula.

This converter is used for samples with measured organic chemicals. It allows you to
convert measured concentrations in ppm by volume (ppmV), to mg/m3 at a specified
temperature.
Special Conversions
This tool provides conversions for non-linear geochemical calculations. E.g.
Conductivity<>Resistivity, pe<>Eh, etc.
Species Converter
This tool allows you to convert any species into a different form. This is useful to
express a measured amount of a parameter as a different aqueous species in mg/L. For
example, you may convert Nitrogen as NO3 into Nitrogen as N or vice versa.
Unit Calculator
This tool performs basic unit conversions for length, time, volume, density, mass, etc.
Calculate facies
This command calculates the Watertype expression for all highlighted samples.
Corrosion and Scaling

This tool estimates a samples tendency for scaling or corrosion
Oxygen solubility
This command allows to calculate the theoretic solubility of oxygen based on the
temperature and elevations of using the American Society of Civil Engineers formula.
3.8.2 QA/QC
Reliability Check
The Reliability Check report allows you to confirm the validity of the measured
sample data. There are a number of tests provided in AquaChem which can provide
insight into the reliability of your analysis.
Tools Menu 129
Compare Duplicates
This report allows you to compare any two records with matching DuplicateIDs and
determine where they differ for each concentration result.
Find Duplicates
The Find Duplicates utility allows you to find and remove duplicate samples or
stations:
Simply choose a parameter from the list of available parameters by placing a check
mark in the appropriate box. Only Sample Description and Station Description
parameters are available. Or to select all parameters, place a checkmark beside Match
all parameters. Then click the [Find] button.
AquaChem will then run a query on your database and locate all samples for which the
values of the set of specified parameters are identical. Common parameters for this
utility are site and date.
The results will then be shown in the lower half of this dialogue. Simply select on the
samples you want to remove and press the button to permanently remove these
samples from your project database if the duplication was introduced inadvertently.
Highlight Non-detects
Selecting this option will load a dialogue in which you can choose a parameter.
Clicking OK in that dialogue will highlight all samples in the Active Samples list that
contain a < sign in the selected parameter value.

Highlight outliers
Selecting this option will load a dialogue in which you can choose a parameter.
Clicking OK in that dialogue will highlight all samples in the Active Samples list that
have the outlier flag selected for the parameter value.
Highlight Duplicates
Select this option in order to highlight all samples marked as duplicates. Aquachem
considers a sample as duplicate, if the Duplicate_ID value of the sample description is
not empty.
3.8.3 Look Up Tables

The Lookup Tables shows the tables that are defined in the File > Database > LookUp
Tables dialogue. These tables allow you to quickly find information for use in
AquaChem.
Degradation Rates
This look up table provides a list of degradation rates for common organic chemicals.
PHREEQC Phases
This look up table provides a list of commonly used minerals including formula and
formula weights from the PHREEQC thermodynamic database. If no PHREEQC
options are specified in the preferences, then this table will be empty.
Periodic Table
This table provides information for the elements of the periodic table.
Water Standards
This table contains all of the water quality standards and guidelines for the current
database.
Links
This table contains commonly used reference websites.
Organic Compounds
Provides general information for common organic compounds. This is a user defined
table which may be deleted using the File>Database>LookUp Tables dialogue.
Tools Menu 131

Preservation Methods
Provides information for some common methods of sample preservation.
If some tables are unavailable in the Tools menu, use File>Database>Look-up tables
to add them. See the Database section later in this chapter for more details.
3.8.4 Modeling
AquaChem has a built-in link to the PHREEQC geochemical modeling program, that is
capable of creating one or more solutions from the water quality samples in your
AquaChem database. The Modeling option under the Tools menu provides links to the
various options for PHREEQC. The following is a brief introduction to the modeling
features included with AquaChem. For more details, please see Chapter 6 and 7.
Calculate Saturation Indices and Activities

This command will run PHREEQC for the samples selected in your active list.
PHREEQC will calculate saturation indices and activities for those parameters which
are defined in your database (those parameters listed in the Modeled Parameters tab).
The results will automatically be saved back to the Sample Details table, for the
selected samples.
Calculate pH
This allows you to calculate the pH for the selected samples. The simulation is based on
the assumption that the solution is in equilibrium with a carbonate mineral. This utility
may be used to estimate the pH, in the case where a measured pH value is not available.
However, this is calculated based on the assumption that the groundwater sample in
question flows in a carbonate aquifer and is in equilibrium in respect to calcite or
another specified carbonate material.
Calculate Eh
This allows you to calculate the Eh for the selected sample based on a redox couple.
The Eh is calculated based on the redox speciation, using the Nernst Equation. Each
Redox couple gives an individual Eh value which in cases of equilibrium conditions
should be reasonable. This menu item launches PHREEQC to search for available
redox couples and to calculate ph and Eh values for each couple.
Alk > HCO3, CO3

Alkalinity is the measure of the total acid-neutralizing capacity of the water. Since most
of the alkalinity in a natural groundwater is due to inorganic carbon species, it can be
used to determine bicarbonate and carbonate concentrations. This utility allows to

calculate the bicarbonate and carbonate concentration based on the total alkalinity and
pH of a selected sample. For a given alkalinity, the bicarbonate/carbonate ratio
increases with higher pH values and decreases under low pH conditions.
When this option is selected, the following warning message will appear:
Click [Yes] to calculate the HCO3 and CO3 modelled values for the selected sample.
Any existing HCO3 and CO3 values in the selected sample will be overwritten with the
modeled results.
Equilibrate with Minerals

This calculator allows to equilibrate a solution with one or several minerals and
calculates the amount of mineral that is necessary to reach equilibrium. This
equilibration can be combined with a partial evaporation of the sample to simulation the
evaporation process. As a further option, a pump rate and duration can be specified and
the program then calculates the total amount of solids, that will be precipitated or
dissolved during this period.
PHREEQC (Basic)
This allows you to create an input file for PHREEQC, and loads a graphic user interface
to the most commonly used features of PHREEQC. The more advanced features
(Inverse Modeling, Kinetics, and Advection/Transport) are not included in this option.
To utilize these features, you may load one of the USGSs full versions of graphical
interfaces as explained below.
PHREEQC (Advanced)
This will load an external window, containing one of the USGSs PHREEQC interfaces
(PHREEQC-Interactive or PHREEQC for Windows). This will allow you to use the full
features of the PHREEQC modeling program, using your AquaChem samples as initial
solutions.
NOTE: You must have one of the mentioned external graphical interfaces installed and
configured in the PHREEQC section of the preferences in order to use this feature.
Tools Menu 133

Generate PHT3D Input
This option allows you to create PHT3D input files for use with PHT3D in Visual
MODFLOW versions 4.2 or higher. For more information on this option, please refer to
Generate PHT3D Input on page 360.
3.9 Window Menu

Using this menu you can arrange the windows in AquaChem master window. Below
the Arrange Icons option there is a list of all open windows, so you can easily navigate
between them without shrinking them to arrange on a common screen.
Tile Vertical
Arranges open windows one above the other.
Tile Horizontal
Arranges open windows side by side.
Cascade
Cascades open windows.
Arrange Icons
Organizes icons of minimized windows along the bottom of the parent window.
3.10 Help Menu
Contents
Displays the AquaChem On-line Help.
Index
Displays the Help index.
About
Displays the AquaChem version number and information on how to contact
Schlumberger Water Services.

This concludes a review of the AquaChem menu items. The following sections
describes the components of an AquaChem database.
Help Menu 135

3.11 The AquaChem Database
In this section, you will find information on the AquaChem database. This includes:
Parameters
Parameter Groups
Chemicals Master table
Aliases
Lookup Tables
Water Quality Standards
Ranges
Thermometers, and
Calculations
The AquaChem project database files are saved in a Microsoft Access 2000 relational
database format. The projects are saved with a unique file extension (.AQC). This is
done for two reasons:
1. This prevents any confusion or possible corruption of the file if it were to be
accidentally opened in MS Access, and critical changes were made to the data
structure or even to the data itself; and
2. This ensures that only AquaChem projects are opened in AquaChem, and that non-
supported files that (that could potentially result in corruption or data loss) are not
opened.
However, it is still possible to view/edit an AquaChem database file using MS Access.
Simply launch MS Access and open this database file, using the File > Open command.
NOTE: It is recommended that you first make a back-up of your database file, before
modifying it in the MSAccess environment.
Each AquaChem database relies upon a central database, the Aquachem.MDB database
file. This file is a central database that holds information that is common to all
databases (e.g. code tables, a set of parameters that can be used to define parameters in
a project database, template layouts, etc.). This file is automatically copied to your
AquaChem installation folder; the file location and contents should not be modified.
An AquaChem database may contain an unlimited number of samples, depending on
the number of parameters it uses and the amount of memory available on your PC.
Working with too many samples can slow some operations even though you are only
working with a portion of the database. Therefore, working with several databases
containing less than 5,000 samples may be more efficient than using one large database.
To view and modify the AquaChem database structure, select File > Database from the
main menu while the Samples/Stations list is active. The following dialogue should
appear:

The Database dialogue contains numerous options for modifying parameters and
database settings for your AquaChem database.
At the bottom of the Database dialogue, you will see three buttons:
The Save button will save any changes you make to your database.
The Close button will close the Database options dialogue, and return
you to the main AquaChem window.
The Compress button will compress your database. Your project database file
size may become large if you have a large number of samples, and are
continuously deleting samples. Compressing the database will compact and
repair your database, and may make the file size more manageable. AquaChem will
create a backup copy of the uncompressed database file, with the file extension .SAV.
The AquaChem Database 137

Should you encounter problems with the new compressed file, simply delete this, and
restore the previous file by renaming the .SAV file with the extension .AQC.
The Database dialogue contains several tabs. Each tab controls the internal options for
the database which include:
Parameters
Parameter Groups
Chem. Master Table
Aliases
Lookup Tables
Ranges
Thermometers, and
Calculations
3.11.1 Parameters
The Parameters tab allows you to modify the data structure of the current AquaChem
database project by adding or deleting parameter fields from each of the four parameter
categories. The Parameters tab can also be used to modify the attributes of each
parameter (e.g. Display label, Internal name, Molecular weight, Charge, Units, etc.) or
to change to order in which the parameters are displayed in the Sample Details window.
In an AquaChem database there are several categories of parameters:
Station Description Parameters
Sample Description Parameters
Measured Parameters
Analysis Metadata, and
Modeled Parameters
Mandatory parameters are highlighted in yellow. A detailed description of each
parameter category follows below:
Station Description Parameters

These are parameters which contain general information about the station. This data is
entered once for every individual station. The station can then be assigned to a single
sample or multiple samples. Typical parameters for the stations are: station name, ID,
location, area, X,Y coordinates, elevation, and well depth. Station Description
parameter values can be text or numbers. An AquaChem database may contain a
maximum of 255 Station Description parameters.

Sample Description Parameters
These are parameters which contain general information about the sample. This
category typically includes alphanumeric or data types such as sample ID, sampling
date, sampling personnel, etc. Sample Description parameter values can be text or
numbers. An AquaChem database may contain a maximum of 255 Sample Description
parameters.
Measured Parameters
These are parameters that are either measured at a sampling location (in the field) or
derived from a laboratory analysis of a water sample taken from that location. These
parameters will contain numerical values for your sample (ex. concentrations for
cations, anions, organic contaminants, pH, TDS, etc.). For these parameters, you may
enter a comment for every analyzed value as well as an acceptable Range. An
AquaChem database may contain unlimited number of Measured parameters.
Analysis metadata
In AquaChem, each measurement may be further described with meta data fields. The
initial database includes the most commonly used fields: Method detection limit,
Protocol (Method), outlier flag, solubility, and comment. Depending on your field of
activity you might want to add meta data fields such as the Practical Quantification
Limit (PQL) or the information whether this element has been filtered after sampling.
AquaChem allows you to add an unlimited number of meta data fields to the
measurement table. Meta data information is only visible in the Sample Detail screen
where each parameter appears as an additional column behind the measured value.
Note that you have to set the respective to Visible using the Sample Detail Option
screen.
Modeled Parameters
AquaChem provides an integrated graphical interface for geochemical modeling using
PHREEQC where the data for each sample in the database can be used as input data for
the PHREEQC simulations. Modeled Parameter values are calculated by PHREEQC
during a simulation and read back to the database.
The Modeled Parameters are very similar to numerical parameters, however you may
not add comments, description, or define Ranges. Modeled Parameters appear in a
separate tab in the Sample Details window.
For more details on the Modeled Parameters and PHREEQC modeling, please refer to
Chapter 6: Tools, and Chapter 7: Geochemical Modeling with PHREEQC (Basic).

Parameter Details
For each Parameter category, you will see a list of parameters belonging to that
category appearing on the left side; on the right side, you will see the description and
details for each parameter, as shown below:
At the bottom of the Parameters list, you will see several buttons. The function of each
button (in order from left to right) is as follows:
Move to top: moves a parameter to the top of the list
Move up: move the parameter up
Move down: move the parameter down
Move to bottom: move the parameter to the bottom of the list

Sort alphabetically: sorts parameter list alphabetically
Add new parameter: adds a new parameter
Delete parameter: deletes the selected parameter(s)
Each parameter has a corresponding name, label, and info, so that it can be easily
identified in the database, and incorporated in to plots, calculations, and modelling with
PHREEQC. Below is a list of the required fields for the various parameter types.
Sample Description Parameters and Station Description Parameters require the
following Parameter Details:
Internal Key
Form Label
Description
Type
One of the new features of AquaChem is the ability to modify the type of the existing
parameters for the station and the sample table. Depending on the Type of a parameter,
different details need to be provided:
Type Integer, Long, Single, Double:
Unit
Format
Type Text:
Length
List of Values (optional)
Type Memo
Length
Type Boolean and Date:
No additional parameter details
A Measured Parameter requires the following Parameter Details:
Internal Key
Form Label
Description
Formula
Formula Weight (g/Mol)

Solubility
Valence
CAS Registry Number
Unit
Format
A Modeled Parameter requires the following Parameter Details:
Internal Key
Form Label
Description
Formula
Formula Weight (g/Mol)
Valence
Unit
Format
NOTE: It is not necessary to have values entered for each field for each parameter.
However for reports and plots, it is recommended that you enter as much information as
possible.
The following is a brief summary of each of these Parameter Details:

Internal Key This is the internal name defined when the parameter is first
created; once a parameter has been created, the internal key cannot
be changed.
Form Label Display label assigned to the parameter so that it can be
distinguished in the Sample/Station Details window, and other
AquaChem windows and dialogues.
Description Brief description of the parameter. This information is entered only
in this location, and is designed to provide the user with a quick
reference. (This field may remain blank if desired).
Length Set the character length of the field
Formula Chemical formula for the parameter.
List of Values Allows you to create a unique pick list for this parameter. To edit
the list of values, click the button in the List of Values field.
When editing the respective parameter in the sample or station
window, only the predefined values can be selected from a combo
box.
Formula Weight Formula weight for the measured parameter. For many measured
parameters, there is an option to calculate the formula weight

(select a measured parameter then you will see a Calculate FMW
button appearing below this dialogue. Press this button and
AquaChem will automatically calculate the weight of the
parameter, provided the formula is entered and available in the
database).
Solubility Set the solubility for the measured parameter.
Valence Positive or negative charge (if applicable).
CAS Registry For measured parameters, if you know the CAS (Chemical
Number Abstracts Service) Registry number, you can enter it in this field.
Otherwise, you may leave this field blank.
Unit Allows you to select the units that will be applied for the selected
parameter (mg/L, meq/L, etc.). For all other parameters without a
formula, an editable list of units is displayed. To access this list,
simply click in the field beside Unit and press the button to
load the list of available units. Note that when changing the unit
for a parameter and the database already contains data, existing
values are not changed automatically. This change has to be done
manually using the Edit > Replace option after saving the database
configuration. E.g. when changing the unit for copper from mg/L
to ug/l, all copper values have to be multiplied by a factor of 1000.
Format Displays the format for a numerical parameter. This field
determines how many decimal places will appear for a numerical
parameter. To change the display format, simply click in the field
beside Format and press the button to load the Format options
dialogue. You can then increase/decrease the number of Decimal
places using the up/down buttons or select the Auto or Scientific
format for the parameter.
Type Set the parameter data type. There are nine data types in the
AquaChem database:
Boolean
Integer
Long
Single
Double
Date
Text
Memo
The numeric parameter fields do not accept text values such as "ND" or "NA" and will
return a value of zero for any such text entry. However, AquaChem does accept "greater
than" and "less than" values (e.g. <0.01). In addition, AquaChem allows you to

recognize or ignore the "greater than" and "less than" values on graphs (see the File >
Preference, and browse to the Censored Data tab to edit these options).
The next section will describe how to add new parameters to your database, and create
new parameters.
Adding/Creating New Parameters

If you are adding a Station Description or Sample Description parameter to your
database, follow the steps below:
Select File > Database from the main menu (if
you have not already done so) and go to the
Parameters tab.
Select the Station Description or Sample
Description parameter category from the
combo box in the upper left corner of the
dialogue.
Press the button and a New Database Parameter dialogue will appear (as
shown on the right-hand side).
In this dialogue type in the name of your new parameter. This name will be used
as the Internal Key, Form Label, and Description for the parameter.
Click [OK] and this will return you to the list of parameters.
Proceed to fill in the required Parameter Details for this parameter.
If you are adding a Measured Parameter, then follow the steps below:
Select the Measured Parameters category from the combo box
in the upper left corner of the dialogue.
Press the button and you will
see a Parameter List dialogue (as
shown on the right-hand side).
Choose a parameter from the list of
available parameters; to add
multiple parameters, press the
<Ctrl> key (on your keyboard)
while you select multiple
parameters from the source list.
You may use the Find option to run
a query for a parameter name to
see if it is available in the
AquaChem chemical database.
Use the combo box above the parameters list to choose from the various
measured parameter categories available in AquaChem (Inorganic, Organic,
VOCs, etc.).

Press the [Select] button and the parameter(s) will be added to your database.
If the parameter that you want to add is NOT available in this list, then:
Click the button (in the lower-left corner of the dialogue) and a New
Database Parameter dialogue (as shown to the right) will appear.
Type in the name of your new parameter (this
may be a formula or full chemical name). This
name will be used as the Internal Key, Form
Label, and Description for the new parameter.
Click [OK] and you will return to the Database
options dialogue.
Proceed to fill in the required Parameter
Details for this parameter.
If you are adding a Modeled Parameter, follow the steps below:
Select the Modeled Parameters
category from the combo box in the
upper-left corner of the dialogue.
Press the button and you will
see a PHREEQC Parameters
dialogue (as shown on the right-
hand side).
Choose a parameter from the list of
available parameters. To add
multiple parameters, press the
<Ctrl> key (on your keyboard)
while you select multiple
parameters from the source list. You
may use the Find option to run a
query for a parameter name to see if it is available in the AquaChem chemical
database. Use the combo box at the top of this dialogue to choose from the
various parameter categories available in AquaChem (Activities, Saturation
Indices).
Press the [Select] button and the parameter(s) will be added to your template.
If the parameter that you want to add is NOT available in this list, then:
Click the button (in the lower-left corner
of the dialogue) and a New Database
Parameter dialogue (as shown to the right)
will appear.
Type in the name of your new parameter. It is
important that the name for new modeled
parameter matches the names used in the
PHREEQC thermodynamic database for
phases (minerals) or species. When selected from the list, this will ensure that
the names are matched successfully. This name will be used as the Internal Key,
Form Label, and Description for the new parameter.
Click [OK] and you will return to the Database options dialogue.
Proceed to fill in the required Parameter Details for this parameter.
NOTE: Parameter names should contain numbers and letters only; do not use any other
characters, and/or spaces in the parameter names.
Upon returning to the Parameter list, you must then enter the remaining required
parameter details including the description, units, formula, format etc. All measured
chemical parameters should have a formula weight specified. If you do not know the
molecular weight of a chemical parameter, press the Calculate FMW button below the
parameter details and AquaChem will read the formula from the field and insert an
appropriate molecular weight according to the Periodic Table of Elements. Cations and
Anions must be accompanied by their Valence (positive or negative charge).
The Format field is set to Auto by default. To choose a
new display format for a parameter, click once in the
Format field, and then press the button and you will
see the dialogue as shown on the right-hand side.
The Format options allow you to specify the number of
Decimal places for measured parameters, and specify if
the value will be in Scientific or whole number format. If
Auto is selected, then AquaChem will determine the
optimal number of decimal places for that parameter.
This may result in a hiding of a 0 after a decimal place
(for example, 7.10 may be displayed as 7.1). To correct
this, disable the Auto option, and increase the number of decimals to the desired
amount. Once you are finished, press [OK] to accept changes or [Close] to return to the
previous dialogue.
Deleting Parameters
To remove a parameter from your database, simply select one or several parameters
from the parameters list on the left side of the dialogue and click the button.
Exporting Parameters
On various occasions, it will be useful to save all parameters and respective settings to a
file for documentation or review purpose. This may be accomplished by pressing the
Export button below the parameter details grid. The information may be saved to in text
or Excel format.

Update Parameters
The central Aquachem.mdb database holds a master table including hundreds of
organic and inorganic chemicals. This is the list you may choose from when adding
new parameters to the database. If a parameter has been created manually and the entry
misses the formula or formula weight, you may use the Update button to copy the
missing information from the chemicals master table to your database parameter. Note
that for this the CAS registry number must be filled, since it is internally used for
matching parameters. Also, if the parameter does not exist in the Master chemical table,
the update process will not return any results.
Mandatory Parameters
AquaChem has several parameters which are required for EVERY database, and
therefore cannot be deleted from the database. These parameters are needed by various
plots, reports, and calculations. Mandatory parameters are highlighted in yellow and
when selected, the [Delete] button becomes disabled.
The following is a list of mandatory parameters for an AquaChem database.
Mandatory Sample Description Parameters:

Sample_Date
SampleID
WaterType
Mandatory Station Description Parameters:

StationID
X
Y

Mandatory Measured Parameters:
Ca HCO3 SAMPLE_DEPTH
Cl K Si
CO3 Mg SO4
COND Na TDS
DENSITY pH TEMP
Eh
Once you have made changes to the Parameters in your database structure, press [Save]
to accept these changes.
3.11.2 Parameter Groups

The second tab in the Database dialogue is the Parameter Groups tab (as shown
below):

The Parameter Groups options allow you to sort measured numerical parameters into
groups, providing a quick and easy view of specific sample data accessible in the
Sample Details window.
For your convenience, AquaChem comes with the following pre-defined parameter
groups.
Show analyzed values only (hides all parameters for which there are no
assigned measurement values)
Anions (e.g. Cl-, F-, SO42- etc.)
Cations (e.g. Ca2+, Na+, K+, Mg2+, etc.),
Gas (O2, CO2, NO2, etc.)
Isotopes (18O, 2H, 14C, etc.)
Organic Chemicals (BTEX, Vinyl Chloride, etc.)
Overview (pH, TDS, Cond, Major ions)
By selecting a parameter group from the combo box, you can view which parameters
belong in a selected group; one parameter may belong to multiple parameter groups. To
add/remove parameters from a parameter group, simply select the parameter from
either the full list on the left side, or the group list on the right side, and press the or
button to move the parameters accordingly.
You may also create new parameter groups, and add any combination of measured
parameters to this new group. This is explained below.
Creating New Parameter Groups

To create a new parameter group:
Press the button beside the list of Parameter Groups:
In the Parameter Groups dialogue that
appears, press the button to add a new
item.
Double click on this label and type in a name
for this new group. (To delete existing
parameter groups, select an item then press
the button.)
Once you are finished press [OK].
Select this new parameter group from the
combo box listing the available groups.
Use the button to move parameters from
the master list into this group. To move
several parameters press the <Ctrl> key
while you select multiple parameters from the source list, then press button.
To remove parameters from the parameter group, select the target parameter
and press the button.

Once you are finished in the parameter groups dialogue, press [Save] to save
the changes and [Close] to return to the main menu of AquaChem.
The parameter groups can now be accessed in the Sample Details window. To do so,
open the details for any sample and you should see the following window:
In the Measured parameters tab, beside the Parameter Group label, there is a combo
box listing the available parameter groups for the database (indicated by the arrow).
Simply choose one of the groups from this list, and AquaChem will display only the
data for the pre-defined parameters in that group.

3.11.3 Chemicals Master Table
This option allows you to maintain the chemicals master table, which is stored centrally
in the Aquachem.mdb file. This table is an extensive list of predefined chemicals,
which may be used as templates to create new parameters in the AquaChem project
files. You may manually add new parameters, delete parameters, or change fields in
existing parameters.
Importing Parameters
The import file typically contains dozens of chemicals that need to be created manually
in your database before the respective values can be imported. Often these files have
the one value per row format as shown below. In this format it is very tedious to
extract individual parameter names. The [Import] button allows you to automate the
extraction of these parameters and adds them to the chemicals master table and/or the
current database parameters. After pressing the [Import] button you will see the
following screen:

First, you need to specify the import file by pressing the button. The grid below will
be filled with the file contents.
On the Match columns tab you have to match the import file columns to the respective
column in the chemicals master table. The CAS number and the parameter name are
mandatory.
Press the [Load] button to proceed. This will extract all distinct parameter names found
in the specified column and switches the display to the parameters tab. The Parameters

tab should now contain the list of extracted parameters as shown below. Each record is
preceded by a checkbox, indicating whether this parameter will be imported in the
following import procedure.
Press the [Check] button in order to test the parameters for entries having different
names but the same registry number. This may be due to a typo in the parameter name,
in which case the parameter should be discarded. This can occur as well because of
having the same parameter measured in two different ways, e.g. filtered and unfiltered.
You might want to add such parameters to the database parameters, but not to the
Chemicals Master Tables, which should contain one record per CAS registry number
only. The system prompts you when encountering duplicate registry numbers and
unchecks the records, if you decide to discard it. Once the parameter check is ended, the
Import tab is shown.
This final tab lets you specify if the parameters should be imported to the Chemicals
Master Table only or in parallel to the current project database parameters as well. We
recommend to import parameters to the Chemicals Master Table only. Then review and
complete the parameters with missing formula weight and formula information. Finally,

go back to the Parameters and add new parameters from the updated Chemicals
Master Table.
Press the [Import] button to start the import procedure. Note that you will have to
confirm the import of parameters where an identical CAS registry number already
exists in the target table. If a parameter is to be imported having the same name as a
parameter already existing in the target table, this parameter will be simply ignored. At
the end of the import process the number of successfully created parameters in the
target table will be displayed on the Import tab.
3.11.4 Aliases
The third tab in the Database dialogue is the Aliases tab.
This section allows you to adjust the parameters which are used for some of the internal
calculations in AquaChem. Some parameter names have been hardwired to AquaChem
for these calculations. For example, in order to calculate the hardness given by the sum
of Ca and Mg, AquaChem must know if these parameters are called Ca or CALCIUM
in the database.

Mandatory aliases which require to have an assigned parameter are highlighted in
yellow. Aliases that have a white background may stay unmatched, however, certain
functionalities may not be available. e.g. if the 18O and Deuterium aliases are not
defined, the meteoric waterline plot and isotope related calculations will not be active,
even if the respective parameters exist in the database.
For most purposes, it is recommended not to modify the original parameter names.
However if you must rename a mandatory parameter, this section gives you the
opportunity to map the database field to the parameter name in the database. An
important alias is the Measured Alkalinity. Often carbonate species are measured in
the field as alkalinity and expressed in mg/l CaCO3. If this is the case, then the
respective parameter must be matched to the Measured Alkalinity alias. After that, the
electroneutrality calculation will be based on alkalinity rather than HCO3 and CO3
concentrations. Alkalinity may be plotted on Piper diagrams and PHREEQC will use
this parameter when modeling the aqueous species distribution. After setting the
measured alkalinity alias, make sure you return to the respective parameter and select
the appropriate unit, as alkalinity units (mg/l CaCO3, french degrees, german degrees,
meq/L), differ from all other concentration units (mg/l, mmol/l etc.).
When you are dealing with very alkaline water samples and your data contains
measured hydroxide concentrations, make sure that the Hydroxide alias is matched to
the respective parameter since it is used for the alkalinity calculation.
Once you are finished in the Aliases tab, press [Save] to save any changes and [Close]
to return to the main menu.
3.11.5 Lookup Tables

The next tab in the Database dialogue contains options for Lookup Tables, as shown
below:

Lookup tables allow you to integrate any type of information in tabular format to the
AquaChem Environment which may be helpful for your work. This can be a list of
projects, customers, or a table with properties of organic contaminants. These tables are
created in the Microsoft Access environment. It is recommended that the table names
start with LUT (Lookup Table) for the naming convention, (e.g. LUT_organics). Then
create a view of this table that orders the data the way you want it to show up in the
table in AquaChem. The respective view must start with the letters LUV (Lookup
Views) in order to be detected by AquaChem.
On the left side of this dialogue, you will see Available Tables which contains a list of
all views starting with LUV that are not already integrated into AquaChem. Pressing
the button adds the view to the right-hand grid of Selected Tables. The Menu
Option is the name of the entry as it will appear under the Tools > Lookup Tables
menu in AquaChem. The Description field lets you add a description to the table.
Use the and buttons to order the tables.

After you have chosen the table, you can modify the column display headings in the
Column description.
To access the look up tables, select Tools > Lookup Tables from the main menu of
AquaChem.
Once you are finished in the Lookup Tables dialogue, press [Save] to save the changes
and [Close] to return to the main menu.
3.11.6 Water Quality Standards

The Water Quality Standards options are available under the fifth tab in the Database
dialogue as shown below:

The options in this dialogue allow you to view and modify water quality standard
levels, and create new sets of standards. These standards are used in the data analysis
reports, table views, and individual sample details. Measured parameters which exceed
these pre-defined levels are highlighted in predefined colors depending upon the
specified preferences. This allows you to quickly identify sample exceedances and
water samples which may be harmful to humans and the environment.
To view the available standards, simply choose a standard from the combo box beside
the Water Quality Standard field. To view a guidline level for the selected guideline,
simply choose a level from the combo box beside the Level field.
Standards can be modified by simply editing the existing values beside each parameter
in the grid, or importing a complete set of standards from a file (*.txt or *.xls). For each
parameter in the database you may define up to three guideline levels.
To view the properties of a Water Quality Standard, press the button beside the
Standard name, at the top of this dialogue. You should then see the following dialogue:

In this dialogue, you may view and/or modify the Standard Name, Reference, and Year
Approved. It is useful to provide a URL to the original standard so that you can check
from time to time whether there have been changes made to the standard. The Levels
frame lists the defined guideline levels and their corresponding colors. You can add a
new level by clicking the button .
You can have an unlimited number of levels for the selected guideline. However, In
most cases, two levels will be adequate (Tolerated level, Guideline level). Simply add
the number of levels appropriate for the guideline. You may then assign a name to each
level (Tolerated level, Guideline level, cleanup level etc.). You can call the first level
MCL (applicable in U.S.), or you can name this MAC (applicable in Canada). Simply
type in the new name in the appropriate field. Similarly, for Level 2 and Level 3 you
may enter your own labels.
For your convenience, three commonly used Water Quality Standards are included with
AquaChem:
World Health Organization (WHO) - Guidelines for Drinking Water Quality -
3rd Edition - 2004
U.S. Environmental Protection Agency (US EPA) - National Primary Drinking
Water Regulations (EPA 816-F-02-013, July 2002).
For your reference, these guidelines are also available in spreadsheet view, and
included in your AquaChem installation folder. In addition, the following Water
Quality Standard is provided with your installation, and can be imported into
AquaChem:
US EPA - National Secondary Drinking Water Regulations (EPA 810/K-92-
001, July 1992)
Canadian Council of Ministers of the Environment (CCME )- Canadian
Environmental Quality Guidelines - 2002
Health Canada - Guidelines for Canadian Drinking Water Quality - 2004
For more details on these standards, please see the website links below:
WHO: http://www.who.int/water_sanitation_health/dwq/gdwq3/en/
CCME: http://www.ccme.ca/publications/can_guidelines.html
US EPA http://www.epa.gov/safewater/mcl.html
Health Canada http://www.hc-sc.gc.ca/hecs-sesc/water/dwgsup.htm
NOTE: The Water Quality Guidelines tab in the Database is used to edit the
guidelines available to the project. To select which guidelines are used in the project
use File>Preferences. To specify which Water Quality standard should be used for
your database, you may do so in the Preferences dialogue, available under the File
menu. Select the General tab, and in here you will be presented with a combo box
displaying the available Standards.
If the above mentioned standards are not sufficient for your project needs, you may
create a new set of standards, as explained in the following section.
Creating New Water Quality Standards

To create a new water quality standard, follow the steps below:
If you have not already done so, open the Database options dialogue (File >
Database), and select the Water Quality Standards tab.
Press the button (in the upper right corner) to access the Water Quality
Standards properties dialogue, as shown below.
Click the [New] button to create a new standard

A blank Water Quality Standards dialog will load (shown above). Here you can:
Enter the name for this new set of standards
Enter a reference for the new set of standards
Enter a URL for the set of standards
Enter the year that the standards were approved
Enter guideline levels for the new set of standards (see above for more
information)
Once finished, click the [Close] button.
Under the Water Quality Standards tab, select the new standards from the Water
Quality Standards combo box (shown in the image below). Below that, select a
guideline level from the Level combobox.

There are two ways to enter parameters and assign guideline levels: the values can be
entered manually or the data can be imported from a file. Either way, data is entered for
one guideline at a time.
Adding Data Manually

To manually add guideline levels, simply click on the button. A new field will be
added to the grey grid, where you can manually enter the following data:
Type User specified acronym that allows to group parameters,

e.g., in chemicals (C), microbial (M) and radionuclide (R)
parameters
Parameter* Parameter name in guideline
CAS# CAS registry number (for simplified parameter matching)
Unit Original parameter unit. This may differ from
AquaChems internal unit. The value used in AquaChem
may need to be converted.
Standard* Maximum value or interval for guideline
Comment A comment
Year The year when the standard was introduced or revised
*Mandatory Fields
Importing a Guideline Level

For importing guidelines, an excel file (or text file) must be created for every guideline
level, e.g., MCL, MCL goal, etc. The column structure in the excel file must exactly
match the column format below, however all columns may be empty except the
parameter and standard (Upper_Limit) column.
It is recommended that the parameter names in your file are identical to the respective
parameter names (the Internal Key name) in the AquaChem database template. If the
parameter names are different, AquaChem will not recognize the data for these
parameters when you attempt to import them, and you will need to match the fields
manually. Optionally, the standard to be imported may contain the CAS registry
number per substance, allowing to match this unique code against the CAS registry
numbers for the database parameters resulting in a more efficient detection of
parameters.
NOTE: Do not include headers in the text file. The first line in your text file should be
the first available parameter for which you have a guideline level.
To import the water quality standards using a text or excel file:
Click the button beside the Import water quality standards from File
field for the filename. The following dialogue will then appear:
Locate the source file on your computer, then click [Open].

After you load the file, the dialogue will be refreshed similar to the one shown
below:

The grid is divided into two sections: grey fields and white fields. The grey
fields represent the original (raw) water quality standard data that was
imported. The adjacent white cells represent the matched AquaChem
parameters and the corresponding standard levels. The standard values may be
adjusted for differences in units between AquaChem and the original source
file.
AquaChem will attempt to identify matching parameters in the database either
by using the CAS number if available, or the parameter name. You should
carefully scan the list and verify if all the parameters have been identified, e.g.
the original name in the guideline may say Total Dissolved Solids while the
database parameter may say TDS. This will not be discovered by AquaChem
and you must select the corresponding AquaChem parameter.
To manually assign an AquaChem parameter to a standard record, simply click
the cell and select a parameter from the combobox (shown below)

If the original standard is expressed in mg/l but AquaChem uses ug/l for the
same parameter, a conversion factor of 1000 is automatically applied for the
value used in AquaChem to check for exceedances. However, for some
parameters such as Nitrate and Silica, the parameters may be expressed in
different formulas, e.g., nitrate originally as N and AquaChem may express
nitrate as NO3. In these cases, a conversion factor must be calculated manually
and applied to the standard in AquaChem. For example, if the original standard
for nitrate as N is 10, then the standard in AquaChem for nitrate as NO3 is 44.2.
You can use the species converter to calculate the conversion factor.
To use this new standard, you must select this in the File > Preferences dialogue,
under the General tab.
Once you are finished in this dialogue, press [Save] to save the changes and [Close] to
return to the main menu.
3.11.7 Ranges
The next tab in the Database options is the Ranges tab, as shown below:

Ranges are similar to the drinking water standards; they allow you to define qualitative
and quantitative intervals for any parameter. An example for Conductivity (cond) is
shown in the dialogue above, and detailed below:
Conductivity (uS/cm)
100-1000 natural aquifer range
<250 low salinity (C1)
250-750 medium salinity (C2)
750-2250 high salinity (C3)
>2250 very high salinity (C4)
Data can be marked as a Natural Occurrence using the provided check-box. If a
natural occurrence range is defined for a parameter, the reliability check tool will later
be able to detect all concentrations outside this interval. The natural for a parameter
occurrence depends strongly of the type of water you are analyzing. It will be very
different whether you are working on surface water, ground water or sea water. Please
review the values included in the startup database and adjust them to whatever value is
applicable in your study area.
Ranges can be useful for interpreting stable isotope data: S, N, C, Sr, He. Isotopes
reflect the signature of their source. If the ranges of every potential source is given, an
analyzed value can be easily attributed to one of the sources.
Creating a New Range

To add a new Range item:
Choose the desired parameter from the combo box at the top of this dialogue.
Press the button to add a new item.
Enter the desired Label (descriptive name or text).
Enter the corresponding Minimum and Maximum values.
Check the Natural Occurrence box if needed.
Press [Save] to save the changes and [Close] to return to the main menu.
To view the range options for a sample, load a Sample Details Window and then right-
mouse click on the parameter name. A dialogue titled Parameter Details appears,
showing all the information about this parameter including the ranges.

The Range information should appear in the lower section of this dialogue.
Once you are finished in this dialogue, press [Save] to save the changes and [Close] to
return to the main menu.
3.11.8 Thermometers
The next tab in the Database options dialogue is the Thermometers tab, as shown
below:

The Thermometers options allow you to modify existing Geothermometers or to create
new ones. Geothermometers are used to estimate the original subsurface reservoir
temperature of ascending groundwater which underwent conductive cooling during its
ascent. They reflect the temperature dependence of most rock-water reactions. The
reactants, which remain dissolved during the journey to the surface, are ideally
proportional to their original aquifer temperatures. For example SO2 (Quartz or
Chalcedony dissolution or Na/K for albitisation). The original reference and the
temperature range for which the thermometer is valid (most thermometers only work
above 100 C) and can be viewed and edited in this dialogue.
Geothermometers are generally derived from the Van't Hoff equation and have the
form:
T C = -------------------------- + 273
a
b + log K
where
a and b are constants describing a straight line in the 1000/T-log(K) plot, and
K depends on the reaction used for the geothermometer (SiO2 for all SiO2
thermometers, Na/K for the Na/K thermometer, etc.)
Since thermometers are usually developed from empirical data, different coefficient
values are found in the literature. AquaChem includes a compilation of most currently
used geothermometers as shown in the figure above. The equations for each of the
thermometers are stored in the project database file and can be customized and
modified. Each thermometer record includes the formulas coefficients, the reference
(author and year), and the range within which the formula was calibrated.
The Thermometers tab contains a list of available geothermometers that can be plotted
on a geothermometers plot. If a thermometer is enabled (checked) it will be available
for the geothermometers plot. If it is disabled (not checked) it will not be available for
the geothermometers plot.
There are several fields for each thermometer:
The Short Name refers to the list name of the selected geothermometer.
The Label refers to the reference name of the geothermometer.
The Reference refers to the author and year of the original publication.
The Range refers to the temperature range within which the thermometer is
supposed to provide reliable data. This normally corresponds to the range of the
calibration data.
The Type refers to the thermometer class.

Creating a New Geothermometer
You may add published thermometers from literature or create your own thermometer if
the formula structure corresponds to one of the pre-defined thermometers provided by
AquaChem.
For example, to create a new Na/K thermometer:
Select an existing Na/K geothermometer,
Click the button to create a new Na/K geothermometer (new thermometer
will be added to the bottom of the list).
Select the new geothermometer Type.
Enter a new Short Name, Label, Reference, Range, and Type.
Replace the formula parameters from the original geothermometer with the
parameters from the new geothermometer.
Press the [Save] button to save the changes to the database.
This new thermometer is automatically included in thermometer calculations and can
be visualized as a Geothermometer Plot.
Once you are finished in the Thermometers section press [Close] to return to the main
menu.
3.11.9 Calculations
The last tab in the Database options dialogue is the Calculations tab, as shown below:

The Calculations tab allows you to set the equation coefficients and parameters that
are used in the isotope and geothermometer calculations. It also provides information
on the various calculations that are performed by AquaChem.
Isotopes
In the Isotopes frame, you may define coefficients for several functions for the
isotopic calculations. With the exception of the meteoric water line, all equations have a
highly regional character. If you want to make temperature or precipitation estimations,
please find the respective coefficients for your study area. There are also parameters for
18
O (Oxygen 18) and 2H (deuterium) equations: meteoric waterline, altitude-isotope
and altitude-mean annual temperature relations. All of these functions are derived
empirically. The coefficients for the isotope-altitude and the isotope-temperature
functions are regional and should be used only in the area of calibration. Indicate the
area of application of these functions in the field provided.
Geothermal Gradient
The Geothermal Gradient is used for a simple subsurface temperature estimation.
These options allow you to specify which values are used to calculate the temperature
at a given depth. The geothermal gradient is used in the geothermometer plot. It allows
the user to estimate the subsurface temperature of waters produced by a borehole if the

depth of the inflow zone is known. This temperature is then compared to
geothermometer temperatures for the respective sample.
The formula for the Geothermal Gradient calculation is as follows:
The subsurface temperature [T (z)] = Average surface temperature + geothermal
gradient * depth (km).
The geothermal gradient may vary regionally; it is approximately 33 C/km in most
environments. Any changes made to the Geothermal gradient equation should be
registered with AquaChem by pressing the [Save] button prior to closing the Database
options dialogue.
Water Type (major ion definition)

First you may choose between an long and short name for water facies calculation. For
the long version of the water type, the water type expression is calculated as follows:
All concentrations are converted to meq/L.
Values are then transformed from meq/L to meq%.
All parameters which are below a certain limit (10% by default) are removed.
The remaining ions are considered Major ions. These ions are ordered
according to their percentage. Cations are ordered first, followed by the anions.
The result is the WaterType string (e.g. Ca-Mg-HCO3).
The threshold for determining if an ion is major is normally 10%; however in some
countries 12.5% is more common. the higher the threshold, the smaller number of
parameters that may exceed this threshold is. Usually, only major ions (Na, Ca, Mg,
HCO3, Cl, SO4) will have a concentration that allows them to exceed the defined
threshold. If you want to make sure, that other important elements such as potassium or
nitrate appears in the water type expression, then you can achieve this by lowering the
threshold value.
The second (short) way of calculating the water type consists of simply listing the most
frequent cation and the most frequent anion, which results in one of the following
combinations for most natural waters: Ca-HCO3, Ca-Cl, Ca-SO4, Na-Cl, Na-SO4, Na-
HCO3.
The Redox Water Type option allows you to determine the water type based on the
redox category of the sample. There are four redox categories (shown in the table
below).
Category Description Description
A strongly oxidized contains oxygen, nitrate and sulfate, but no iron

B weakly oxidized contains nitrate and sulfate, but no oxygen or
iron

Category Description Description
C weakly reduced contains sulfate and iron, but no oxygen or

nitrate
D strongly reduced contains iron and may contain hydrogen sulfide
or methane, contains no oxygen or nitrate, sul-
fate reduced to some degree.
X redox conflict Sample contains a redox conflict, e.g,. if hydro-
gen sulfide (strongly reduced) and oxygen
(highly oxidized) are found in the same sample.
The Redox Category (water type) is determined by the following algorithm
The water type is displayed in the Sample Details window as a distinct parameter.
NOTE: The Water Type parameter cannot be edited; it is read-only. Also when
changing the type of water type expression or when changing the threshold value for
major ions, you must recalculate the water type expressions for all samples using the
Tools>Calculators>Calculate Facies menu item.
Functions
The Functions frame lists all of the internal calculations performed by AquaChem,
with reference information for each calculation provided in the fields below. All of the
active functions (as indicated by a checkmark) will be available as database parameters
which can be included in statistical comparisons and for plotting data. In this dialogue,
you may select which calculations should appear in the function lists. For example, if
you never use the enthalpy calculation, you may deactivate it here. In addition, you may
define the default units for some of the functions.
The calculated values are displayed in the Sample Details window, under the
Calculated tab:

The functions such as hardness, ion
balance, etc. are hardwired to AquaChem;
as such, it is not possible to change the
parameters involved in these calculations.
You may however, edit the name of the
function or activate/deactivate a function.
Deactivated functions will not appear in
the list of functions within AquaChem.
For functions that can be expressed in
different units (e.g. hardness as f, g, mg/
L CaCO3) you may specify the default
unit.
To edit the name of the function, press
View > Options when the Sample Details
window is active, and edit the options
under the Functions tab.
AquaChem includes a number of common
calculations for determining common
geochemical parameters. Each of the
available calculations (functions) is
explained below.
Calculated Alkalinity
Acid neutralizing capacity. Generally equal to the concentration of 2CO32- + HCO3-
+OH--H+.
Calculated Density
Calculated density based on the partial molal ionic volumes. This value is calculated as
follows:
TDS
1000 v + ------------
1000
D = --------------------------------------------
1000
where
v is the molar volume: v = n i v i ,
ni is the concentration in mmol/l of ion i and,
vi is the partial molar volume at 25C
Partial molal ionic volume coefficients are from Owen and Brinkley, 1941 and for more
details, see Hounslow, 1995, p. 58

Calculated TDS (Total Dissolved Solids)
TDS is a measure of the evaporation residue at a given temperature. It can also be
thought of as the mass of all ions. It is important to note that the calculated TDS is only
an approximation and it is always better to have a measured value. TDS is calculated as
follows:
First the sum in mg/L of Na+K+Mg+Ca+Cl+SO4 is calculated. Then AquaChem
checks if (Ca+Mg-SO4) > (HCO3+CO3). This is done because TDS is not simply the
sum of ions but the weight of residue you would expect if you evaporate the entire
sample. In waters that contain an excess carbon (Ca+Mg-SO4) < (HCO3+CO3) you
may not add all carbon to the residue since bicarbonate will partly outgas as CO2 during
evaporation. Only the quantity of HCO3 which can be precipitated as calcite and
dolomite is added to the estimate of the TDS. SO4 is deduced from Ca+Mg because
gypsum is built first and the Ca that is used up by this process cannot be used any more
to build calcite. If (Ca+Mg-SO4) > (HCO3+CO3) then all HCO3 and CO3 can be added
to the TDS because there is enough Ca+Mg to build calcite and dolomite.
Total Hardness
The sum of ions that can precipitate from water as calcite or dolomite. Generally, the
sum of Ca and Mg, expressed in meq/L or mg CaCO3/L, or in degrees.
100 mg CaCO3/L = 1 mmol Ca2+/L = 2 meq Ca2+/L
The Degrees equivalents are as follows:

1 German Degree = 17.8 mg CaCO3/l
1 French Degree = 10 mg CaCO3/l
Non Carbonate (Permanent) Hardness:

Parts of Ca and Mg in excess of HCO3.
Carbonate (Temporary) Hardness:

Parts of Ca and Mg which are balanced by HCO3 and thus can precipitate as CaCO3.
Residual Sodium Carbonate (RSC)
The RSC has the following equation: RSC=(CO3-+HCO3-)-(Ca2++Mg+2)

It is similar to the SAR in that it expresses the sodium content in relation with
Mg and Ca. This value may appear in some water quality reports although it is
not frequently used. If the RSC < 1.25 the water is considered safe If the RSC >

2.5 the water is not appropriate for irrigation.
Langelier Saturation Index (LSI)

The Langelier index is a popular way of expressing the equilibrium state of a solution in
respect to calcite.
Index between -0.5 and +0.5: the water is balanced
Index < -0.5: the water is Corrosive.
Index > +0.5: the water is scale forming.
LSI = pH - pHs
where pH is the measured pH and pHs is the pH where the water sample would be in
equilibrium. The pHs is estimated from temperature, alkalinity, hardness and total
dissolved values.
pHs = (9.3 + a + b) - (c + d)
a = log(TDS) - 1) / 10
b = -13.12 * log(temp + 273.15) + 34.55
c = log10(Ca as CaCO3) - 0.4
d = log(Alkalinity)
Note that the LSI is only an approximation of the real saturation state. Whenever
possible you should use the PHREEQC modeled saturation index of calcite or dolomite
in your studies.
Ryznar Stability Index (RSI)

The Ryznar stability index (RSI) attempts to correlate an empirical database of scale
thickness observed in municipal water systems to the water chemistry. Like the LSI, the
RSI has its basis in the concept of saturation level. Ryznar attempted to quantify the
relationship between calcium carbonate saturation state and scale formation. The
Ryznar index takes the form:
RSI = 2(pHs) - pH
The empirical correlation of the Ryznar stability index can be summarized as

follows:
RSI << 6 the scale tendency increases as the index decreases.
RSI >> 7 the calcium carbonate formation probably does not lead to a
protective corrosion inhibitor film.
RSI >> 8 mild steel corrosion becomes an increasing problem.

ElectroNeutrality
(Cations - Anions)/(Cations + Anions), expressed as a percent. The Electro Neutrality is
a common quality control method.
Sum of Anions:
Sum of all measured anions for the sample, in meq/l.
Sum of Cations:
Sum of all measured cations for the sample, in meq/l.
Sum Ions:
Sum of all ions in your sample. This can be expressed in mmol/l, meq/l, mg/L.
Exceeds_Lev1, Exceeds_Lev2, Exceeds_Lev3

The functions Exceeds_Lev1, Lev2, Lev3 returns -1 for samples which contain at
least one concentration exceeding the specified water quality standard and they return 0
if no concentration has been exceeded. It is a convenient way of finding samples which
should be verified and analyzed more carefully. This is especially effective if you are
dealing with many different parameters that might exceed the guidelines.
SAR (Sodium Adsorption Ratio)

The sodium adsorption ratio is an important water quality criterion for irrigation waters.
It is used in the Wilcox plot.
Na
SAR = --------------------------------
-
0.5
Ca + Mg
----------------------
2
NOTE: The concentrations used in the formula are in meq/L.
MH (Magnesium Hazard)
Magnesium is considered to be harmful for plants, but the effect is reduced by the
presence of calcium. Magnesium Hazard was proposed by Szabolcs and Darab (1964).
Mg
MH = -------------------------- 100
Ca + Mg

Units are in meq/l. MH > 50 is considered to be harmful for irrigation water.
NOTE: The Concentrations used in the formula are in meq/L.
Calculated TOC
This function calculates the total carbon within all organic species. Carbon from
inorganic species such as HCO3, CO3, CO2 is not included.
Calculated TOX
Calculated total organic halogens. Sum of all halogens (e.g. Cl-, Br-, I-, etc.) present in
ug/L, mg/L or g/L in all organic parameters (thus, Cl from Cl- or CL2 is excluded).
z(18O)
Average infiltration height as a function of oxygen 18 isotopic composition.
Coefficients are valid only for a very limited zone, and must be established for your
area of interest using empirical data.
T(18O)
Average temperature of infiltration zone as a function of oxygen 18, isotopic
composition. Coefficients are valid only for a very limited zone, and must be
established using empirical data.
T(2H)
Average temperature of infiltration zone as a function of deuterium. Coefficients are
valid only for a very limited zone.
z(2H)
Average infiltration height as a function of deuterium. Coefficients are valid only for a
very limited zone.
Temperature (Z)
Estimated Temperature for a given depth and geothermal gradient.
Temp > H H2O (l)

Enthalpy of liquid water as a function of temperature (t). This is a polynomial function:
Temp = enth(water)
value! = a(1) + a(2) * t + a(3) * t ^ 2 + a(4) * t ^ 3 + a(5) * t ^ 4 + a(6) * t ^ 5 + a(7) *
t ^ -1 + a(8) * t ^ -2 + a(9) * log10(t)
where
a(1) = 418.84
a(2) = 10.286
a(3) = -0.05092
a(4) = 0.00026309
a(5) = -0.00000069303
a(6) = 0.00000000074566
a(7) = -1209.8
a(8) = 11.99
a(9) = -353.76
For more details please refer: Fournier & Potter, 1972.
Temp > H H2O (v)

Enthalpy of water vapor as a function of temperature. This is a polynomial function:
Temp = enth(water vapor)

enthalpy = a(1) + a(2) * t + a(3) * t ^ 2 + a(4) * t ^ 3 + a(5) * t ^ 4 + a(6) * t ^ 5 + a(7)
* t ^ -1 + a(8) * t ^ -2 + a(9) * log10(t)
where
a(1) = 2035
a(2) = -5.0499
a(3) = 0.057399
a(4) = -0.00030426
a(5) = 0.00000079095
a(6) = -0.00000000086968
a(7) = 1342.4
a(8) = -13.298

a(9) = 396.29
For more details please refer: Fournier & Potter, 1972:
SiO2 > H H2O (l)

Enthalpy of liquid water as a function of dissolved silica. This is a polynomial function:
enth = a(1) + a(2) * SiO2 + a(3) * SiO2 ^ 2 + a(4) * SiO2^ 3 + a(5) *

log10(SiO2)
where
a(1) = -42.198
a(2) = 0.28831
a(3) = -0.00036686
a(4) = 0.00000031665
a(5) = 77.034
SiO2 > H H2O (v)

Enthalpy of water vapor as a function of dissolved silica. This is a polynomial function:
enth = a(1) + a(2) * SiO2 + a(3) * SiO2 ^ 2 + a(4) * SiO2^ 3 + a(5) *

log10(SiO2)
where
a(1) = -3.5532
a(2) = 0.146
a(3) = -0.0004927
a(4) = 0.0000012305
a(5) = -0.00000000049421
Exceeds_Lev1, Exceeds_Lev3, Exceeds_Lev3

These functions return true (-1) for all samples, where at least one parameter exceeds
the respective standard level (1 2 or 3). This function is convenient when used in a
query expression. If you query for exceeds_lev1 = -1 then all samples having values

exceeding the first level of the current water standard will be highlighted in the sample
list.
Exceeds_Solubility
Returns true (-1) if solubility is exceeded and the solution is includes a chemical
which solution is above the specified solubility.
Exceeds_NO
Returns true (-1) if natural occurrence is exceeded by one of the measured
concentrations. The natural occurrence range can be defined in the database screen on
the range tab.
Season
Returns the season number for the sample (i.e. 1=Spring, 2=Summer, 3=Fall, 4=Winter
- based on Northern Hemisphere seasons). Note that this is a convenient way to find
and select all samples that were sampled in the same season but in different years.
Spring: 21/3 - 20/6
Summer 21/6 - 20/9
Fall 21/9 - 20/12
Winter 21/12 - 20/3
On the southern hemisphere as defined in the preferences screen: 1=Fall, 2 equal
Winter, 3=spring, 4=Summer
Month
Returns the month for the sample (i.e. 1=January, 2=February, etc.). Again, using this
function in the find screen might be convenient to select data for calculating month
based statistics over several years.
Year
Returns the year for the sample.
Once you are finished in the Calculations section, press [Save] to save the changes and
[Close] to return to the main menu.
The calculated parameters are treated by AquaChem as regular database parameters

with respect to plotting, searches, or statistical calculations. However, in order for the
built-in calculations to work, their corresponding database parameters must be included
in the database. For example, the database must include Ca and Mg in order to calculate

hardness, and both of these parameters must be identified with an Internal Name of
Ca and Mg respectively.
NOTE: If your database does not include some of the required parameters or if some of
the required parameters are not properly mapped in the Alias section, then the
applicable function(s) requiring these parameters will contain null values or erroneous
information.

4
Plots
When you select Plots from the main menu and then New, a sub menu will appear with
a list of the twenty three (23) available plot types:
Box and Whisker (Grouped)

Box and Whisker (Time)
Box and Whisker (Multiple Parameters)
Box and Whisker (Multiple Stations)
Depth Profile
Detection summary
Durov Plot
Geothermometer Plot
Giggenbach Triangle
Histogram
Ludwig-Langelier Plot
Map Plot
Meteoric Water Line (MWL) Plot
Pie Plot
Piper Plot
Probability
Quantile Plot
Radial Plot
Scatter Plot
Schoeller Plot
Stacked Bars
Stiff Plot
Ternary Plot
Time Series (Statistics Summary)
Time Series Plot (Multiple Parameters)
Time Series Plot (Multiple Stations)
Wilcox Plot
183
AquaChem allows you to create multiple plots for the same data set and view these
plots simultaneously within the Windows environment. Each of these plots is explained
in greater detail later in this chapter. The following section describes some of the
features that are common to all plots.
4.1 Common Plot Features

Although each graph type has unique characteristics, there are also many graphical
features and options that are common for each one. When you select any of the graph
types to plot, a Plot Options dialogue similar to the one below, will appear with default
settings for the necessary parameters and plot settings.
After the plot has been created, there are two ways to access the Plot Options dialogue:
Click View>Options from the main menu when a plot window is the active
window; or
Right-mouse click on the centre of the plot window.
The Plot Options dialogue is typically divided into two major parts: the Parameter/
Series Options and Plot Options.
The Parameter/Series Options portion of the dialogue allows you to set up various
parameters of the plot, while the Plot Options portion allows you to set up such plot
features as the legend, symbols, title, and labels. Simply click the button to load the
appropriate dialogue.
184 Chapter 4: Plots

Parameters Dialogue - Contains information on the parameters/series used in
the plot, axis labels and font options, axis titles and ranges, and toggles to turn
the plot gridlines or axis ticks on/off.
Title Dialogue - Contains options for plot title, position, and font size.
Symbols Dialogue - Contains options for symbols used in the plot,
proportional symbol options, etc.
Legend Dialogue - Contains options for displaying a plot legend, legend title,
and display features.
Labels Dialogue - Contains options for displaying and customizing symbol
labels.
Format (Axis) Dialogue - Contains options for customizing the axis values and
appearance.
Each Options dialogue has the following buttons located at the bottom of the dialogue:
The [Apply] button will apply the current plot settings to the selected plot type.
The [OK] button will apply the current plot settings to the selected plot type and will
close the plot options dialogue.
The [Cancel] button closes the plot options dialogue.
The [Set Default] button will save the current plot settings as defaults for that plot type.
This includes plot parameters, grid lines, interval, axes titles, legend appearance and
symbol settings, but does not include plot titles. The default settings will be applied
every time you create a NEW plot of that type, with the current database.
The Axes/Parameters dialogue has several buttons and functions which are common
for most (but not all) plot types:
The add button allows you to add new parameters to the plot. The add button
will load the parameter list dialogue, and allow you to select a new parameter
from the list of available parameters in your database. Simply choose the
desired parameter, press the [Select] button and this parameter will be included in the
plot. When you have chosen all needed parameters, click [Close] to return to the
options. The button beside a required parameter performs the same function.
The delete button will remove the selected parameter from the plot parameters
list.
The up-arrow button allows you to shift the selected parameter upwards in the
list of parameters.
The down-arrow button allows you to shift the selected parameter downwards
in the list of parameters.
Common Plot Features 185

4.1.1 Title Dialogue
Clicking on the button beside Title launches the following dialogue:
In this window, you can enter a Plot Title and edit the title font by pressing the
button. In addition, you can change the Position, and Alignment of the plot title.
Plot Title
Defines the title of the selected graph type. Enter the plot title in the text field provided.
If no text is entered, then no title will be plotted.
Position
Defines the position of the plot title as either Above Plot or Below Plot.
Alignment
Defines the alignment of the plot title as either Left justify, Centre justify, or Right
justify in the plot window.
Shift From Axis

Defines the vertical distance of the plot title above or below the plot.
Automatic Plot Title Option

AquaChem includes a useful utility which will allow you to automatically assign plot
titles based on any station or sample description parameter, or a combination of these
parameters. This is very practical especially when you are creating a large number of
plots.
NOTE: This feature is applicable only to plot types that represent one distinct sample
per plot (Pie, Radial and Stiff plots only).

To setup the Automatic Plot Title features, close all plot windows and ensure the
sample list is the active window. Select File from the main menu, then Preferences.
From this dialogue, choose the Plots tab and a window similar to the one shown below
will appear.
Under the Plot Title Options section (in the lower-left corner), you can specify which
parameters you would like to appear when using the automatic title option. Parameters
can be arranged, and added/removed using the up, down, add, or remove buttons. Once
you are satisfied with the parameters, you must specify a Field Separator. This will be
the character that separates the parameters in the title of the plot. You can use any
character as the field separator, however the most common are a hyphen, comma, or
semi-colon.
Below you can see an example of the plot that uses the automatic titling feature with
specified parameters:

NOTE: By default, all Pie, Radial, and Stiff plots will be titled automatically with the
fields specified in the Preferences dialogue. To change the plot title after the plot has
been created, simply type in a new plot title in the Plot Title field, and press [OK].
4.1.2 Symbols Dialogue

The options in the Symbols dialogue allow you to edit the symbol appearance settings.
Show frame
In this frame you find the following options:

Show Symbol - show/hide symbols using this check-box
Display selected samples only - display only the samples selected from the
Samples List using this check-box (need to pre-select the samples)
Show precision - show/hide precision bars using this check-box (Precision
value must be entered for this particular parameter in the Sample Details
window)
Connecting lines - show/hide connecting lines using this check-box
Edit frame
Symbols
Click the button to open the Define Symbol or Line dialogue. In this dialogue, you
can define the names and status of the symbol groups, the shape and color of the
symbols, and the line-type and color of lines that appear in the plots (refer to the Define
Symbol or Line section in Chapter 3 for a description of the symbol groups settings).
Labels
Click the button to open the Labels dialogue. In this dialogue you can specify the
labels for each individual data point or for multiple data points at once. Select the text,
font, and position for the label. For more detail see Labels dialogue section later in this
chapter.
Scaled Symbol Size frame
Proportional to
This option allows you to scale the size of the plot symbols based on a user-defined
parameter (TDS, pH, Cond, etc.). This allows you to represent an additional parameter
on your plot. For example, in a scatter plot, you can display information on three
parameters, instead of only two (X and Y). Once the parameter is selected, you can
choose different units for this parameter.
Scaled from ... to ... Points

Defines the minimum and maximum radius of the scaled symbol size. The minimum
symbol size will be plotted for the lower limit of the proportional parameter value,
while the maximum symbol size will be plotted for the upper limit of the proportional
parameter value. The minimum radius ensures that all symbols will be visible even if
the proportional parameter value is zero.

Lower and Upper Limit
Defines the minimum/maximum value of the proportional parameter to use for plotting
a proportional symbol size. The lower limit is the value below which the symbol size
does not get any smaller; i.e. all samples with a proportional parameter value less than
the lower limit, will use the smallest symbol point size; likewise for the upper limit. The
purpose of the lower limit is simply to set a value below which the symbol sizes do not
change.
If you want to exclude symbols from the plot based on a specified criteria, then you
should create a query to filter out the undesirable samples.
4.1.3 Legend dialogue

Most plots have legend options, as shown below:
You can access these options either by clicking the button beside Legend in the
Plot Options dialogue, or by right clicking on the plot legend itself.
Title frame
The legend title can be entered in Line 1 and Line 2 (optional) and the font for the title
can be edited by pressing the button.

Contents frame
Symbol Names
Show/hide symbol names using this check-box. When the legend is visible, the Symbol
Names from the currently selected symbol group will be displayed on the plot. Use the
font button below the options to edit the font of the symbol names as they appear in
the legend.
Ignore symbols not present in plot

When this option is active, the plot will show only those symbols which are used in the
current plot. For example if 10 symbols are active, but the current selection of samples
only uses 2 of them, AquaChem will ignore those symbols that are not present in the
plot and display just the 2 symbols in the legend.
Scaled Symbol Size/Color

This option is only active if you have symbol sizes plotted proportional to a parameter
value, under the Symbols options. When this is activated, the legend will show a scale
for the proportional symbol sizes.
Show Line Legend

Show/hide line legend using this check-box.
Frame frame
Visible
Show/hide box around the legend using this check-box.
Shadow
Show/hide the legend shadow effect using this check-box.
4.1.4 Line Dialogue

AquaChem allows you to put a calculated or user-defined regression line on your plot.
For Time Series and Box and Whisker plots horizontal lines can also be added to
represent line features such as Maximum Concentration Limit.

To create a new line click the in the upper right corner. The defined line follows the
basic equation of y=mx+b and once a new line is created you need to specify these
constants for the line. There are two ways of doing so: calculate a linear regression
trend or enter user defined values.
Equation tab
Linear Regression frame

This frame allows you to calculate the linear regression constants based on various
selections:
All - calculates linear regression using all available stations
Selected - calculates linear regression using only selected series
Individual stations (names depend on the database) - calculates linear
regression based on one station
Once youve selected the data series, click the [Calculate] button to calculate the
coefficients.
NOTE: The selection must include more than one point.
Formula frame
This frame allows you to enter custom values for the linear regression equation
constants. If you used the Linear Regression frame to calculate values based on data

points, these values will be displayed in this frame. If the Calculate feature was used,
this frame will also display statistics of the calculations.
Adding a Horizontal Line (Time Series and Box and Whisker plots)
To add a horizontal line to a Time Series or Box and Whisker plot to represent a feature
such as a Maximum Concentration Limit line, simply create a new line in the Lines
dialog and edit the line name as you would like it to appear in the plot legend. Then in
the Formula frame, enter the Y-axis value where you would like the line to be
positioned in the b field of the y=mx+b formula. The line can be included in the plot
legend using the Legend dialogue (See section 4.1.3 for more information on the
Legend dialogue).
Line Properties tab

Use this tab to customize the line appearance on the plot.
Style frame
Set the Style, Color, and Width of the line.
X-Axis Limits frame

Set the maximum and minimum X-value for the generated line. If left and right are set
to Auto, the line will span the entire plot.

4.1.5 Format dialogue
This dialogue is only available in plots on X-Y style plots with linear axes.
Axis
This combo box allows you to switch between the available axes.
Minimum/Maximum
Allows you to customize the minimum and maximum axes values. AquaChem will
determine a default minimum/maximum value based on all of the data plotted on the
graph. If you enter a new value and you wish to return to automatic calculation, enter
A in this field.
Labelled Ticks
Defines the interval value of the labelled ticks for the corresponding axis. AquaChem
will determine a default value for the labelled ticks such that the plot will have 5
labelled ticks on the corresponding axis. If you enter a new value and you wish to return
to automatic calculation, enter a value of A in this field.
Label Angle
Allows you to specify the angle to the axis at which the labels appear. Tilted tick labels
are recommended for long labels which run the risk of overlapping on smaller plots.

Minor Ticks
Defines the number of minor ticks between each of the labelled ticks. The default value
is 1. Only integer values are accepted.
Format
Sets the numeric format for the labels on the axes (e.g. Auto, 0, 0.0, 0.00, 0.0E+00,
etc.). Beside Format, click button in the combo box to select from the list of
available numeric formats.
Title
Defines the title of the corresponding axis. If a title field is left empty, a default title
equal to the internal name of the parameter will be selected by AquaChem. If you want
to omit one or both axes titles, type a space in the text field(s). Use the button to
change the font.
Log Scale
Some plots allow you to show the plot data using a log scale for either the X or Y axis,
or both. This allows you to normalize the data set, if there is a significant range in the
data.
4.1.6 Labels dialogue

Use this dialogue to set up the label display properties. This dialog is only available
once the plot is created. All changes made to the labels are automatically updated in the
plot.

In the grid at the top of the dialogue, select the samples for which you want to display a
label. Click and drag the mouse pointer to select the stations in a continuous list, or hold
down the Ctrl key to select individual samples.
When the Labels dialogue is loaded, any samples that are currently selected on the plot
(or in the Active List) will be highlighted for you.
Parameter frame
If you wish the labels to be displayed only for the selected samples, click the radio
button beside Assign parameter result to selected samples only. Otherwise, leave
the default setting of Assign parameter result to all samples.
Use the combo box to select the parameter that will be used as the label. As soon as you
do so, the labels will be displayed for selected (or all) samples.
Edit Label frame

You may use this frame to customize a particular label, or create a custom label for any
sample. To do so, select a sample from the grid at the top of the dialogue. If this sample
already has a parameter label, it will be displayed in the Label field. If this sample has
no label assigned to it, the Label field will be blank.

Label
The label text is normally filled automatically from a database field. You may,
however, edit this text or even enter all labels manually.
Visible
Use this check-box to display/hide the specified label for the selected sample(s).
Connecting line to Symbol

Use this check-box to display/hide a line connecting the symbol with the label. The
connecting line is useful for densely placed symbols.
Font
Click the button to change the label font.
Position frame
Use the arrow buttons to position the labels. The label position is updated as soon as
you click the arrow button.
4.2 Plot Configurations

Once you have created the desired plot, or combination of
several plots, the Save Configuration option under the
Plots menu is enabled. This allows you to save the current
configuration of open plots and their settings, to your
database.
The configuration includes axis settings, selected samples,
symbol settings, etc.
When you select Save configuration, the dialogue shown

on the right side will appear prompting you for a name for
the Plot Configuration. Simply type in a name for the plot
configuration.
Once you are finished, click [OK].
To recall a saved plot configuration in the future, use the Plots > Open Configuration
option. Simply select the plot configuration you desire, then click [OK]. This will load
Plot Configurations 197

the plot(s) and their settings. When a plot configuration is loaded, the sample selection
used for this plot will also be reset in the Active List window. Aquachem allows for
multiple plots configurations to be open concurrently. To remove any unwanted or
outdated plot configurations, simply select the respective item from the list, and press
the button. Once you are finished, click [Close].
4.3 Save, Show, and Identify Plot Data
Show Sample Data

If this option is selected from the Plots menu, AquaChem will display a small dialogue
with the data for the selected sample. Simply click on a sample point from the plot and
the Info data dialogue will appear. Each time you click on a new sample point, the new
data is loaded into dialogue. An example is shown below:
NOTE: You may need to re-arrange the positions of your windows in order to see the
Sample Data dialogue.

Identify Plot Data
The Identify option allows you to link the plotted data to the samples in the active list.
This allows you to click on a point in the graph and view the corresponding sample in
the active list. This is useful when you have a large number of samples displayed on
one plot, and you want to identify outliers.
NOTE: You may specify the color in which the symbol is highlighted on the plot in the
Plots tab of File>Preferences described in chapter 3.
There are three options available for selecting and identifying points on a plot: None,
Selected Plot, and All Plots. The default mode to identify points is on All Plots; this
means that all data points on all plots are linked to the database. These three options are
described below:
None
If this option is selected, then no symbols will be highlighted on the plot when the
samples are selected. The data points on the graphs are not linked to the database which
means that samples are not identified. When you have several open graphs and a large
database with many samples, it may be convenient to have no link between the graphs
and the database in order to increase the speed of the various AquaChem operations.
Selected Plot
Only the data points in the active graph are linked to the database. The chosen point is
activated (highlighted) and selected in the sample list. This mode is useful if you are
working with a large data set and want to focus on just one graph.
All plots
The sampling point of the corresponding sample is activated on all plot windows and on
the sample list. If you are working with several graphs, you can identify a sample in all
plots as well as in the sample list by clicking near a point in any of the plots, or by
clicking on a sample in the active list. The sample will become selected in the active
list, and the corresponding data points will be highlighted in red in all the open plot
windows.
4.4 Printing and Exporting Plots

Once you are satisfied with your plot(s) and their design, you have three options for
producing output:
The plot can be saved as a Windows Metafile (.WMF) and printed from an
external application, or inserted into a report;
Printing and Exporting Plots 199

The plot can be copied to the Windows clipboard and pasted into another
supported application (ex. a graphics program, MSPaint, or a word processor);
The plot can be printed as is, or can be incorporated into a Printing Template
which can include project information, company details, and your company
logo.
4.4.1 Export as Metafile

When you have any plot window open, you can save the plot as a Windows Metafile
(graphics format) by selecting File from the main menu and then Export>Image. In the
Save Plot As... dialogue that appears, enter a filename for this file and press [Save].
You can now open and manipulate this image using a graphics editor or insert this file
into a report. When using this feature, each plot window must be saved individually as
a metafile.
4.4.2 Copy Plot to Clipboard

To copy the selected plot to the windows
clipboard, select Edit from the main menu and
then Copy. If successful, a confirmation dialogue
will appear.
The plot can then pasted directly into another

application such as a word processor or a graphics editor.

4.4.3 Printing
To print one or more of the on-screen plots, select File from the main menu and then
Print, while the plots window is active. Alternatively, you can click the icon from
the AquaChem toolbar. A Print Options window will appear, as shown in the figure
below:
Available Plots
Plot Locations Print Preview

and Legends Window
Page Layout
Options
The Print Options window has the following components:
Available Plots: Contains the list of plots that were open when Print option was
selected, and thus are available for printing.
Plot Legends and Locations: Lists the X and Y location of the plot and the legend
(if available).
Page Layout Options: Lists the available plot templates and options for
customizing the report.
Print Preview Window: Provides a preview of the printed page.
To print one or more plots, you must select the desired plot(s) from the list of the
Available Plots by placing a check mark in the box beside the appropriate plot. The

selected plot(s) will appear in the Print Preview window and will be automatically
sized and arranged to fit the page.
To select a plot, click once on the plot list to activate it, and then click once in the box
beside the plot name. A check mark will be added to the box and this plot should appear
in the Print Preview window. To load additional plot(s), simply click once with your
mouse in the box beside the plot name(s).
To remove a plot from the Print Preview window, simply click once in the box to
remove the check mark beside the appropriate plot.
Arranging the Plots

The order of the plots can be easily modified using the arrow buttons below the list of
plots. Selected plots can be moved up or down using these buttons. The position of each
plot on the page can be modified in the Axis tab by entering a new X, Y origin; the size
of each plot can be modified by entering a new X, Y length.
Clicking the [Auto] button will load the following dialogue:
In this dialogue edit the grid used to optimally position plots on the page.
If needed, click the [Refresh] button at the bottom of the screen to update the print
preview.
Plots per page option allows you to spread the plots over several pages, as well as
specify the number of plots to be arranged on each page.
Print Preview Window

The Print Preview window provides a What You See Is What You Get
(WYSIWYG) preview of the printed page. The page magnification value can be
adjusted using the magnifying glass above the preview window. This will enlarge or
shrink the appearance of the page preview on your screen. The page coordinates (cm)
for the mouse pointer location are located in the upper left corner of this window.

Selecting a Print Template
The Page Layout frame allows you to select from a list of pre-defined print templates
which contain fields for descriptions of the plot(s), the project, client, and company
information. In this frame there is also a Plots per page field. This allows the user to
specify how many plots they would like to appear on each page when printing multiple
plots.
Plot arrangement and page layouts can be saved as templates at anytime by selecting
Save as Template from the File menu.
AquaChem includes the following pre-defined print templates:
US Letter - Portrait
US Letter - Landscape
A4 - Portrait
A4 - Landscape
The default template selection is "None", meaning no print template is selected. If

"None" is selected you have the option to enter a two line title at the top of the page
plus a one line footer at the bottom of the page.
If the pre-defined print templates are not satisfactory for your needs, you can easily
create your own customized print templates using the Template Designer option
available by clicking the ... button beside the template selection list. For a detailed
description of this component, please refer to the Template Designer section in chapter
3.
If you select one of the pre-defined print templates, a list of available descriptor fields
will appear and the Print Preview window will be updated to reflect the layout of the
selected template. Fill in the project specific plot description fields under the Page
Layout options. Depending on the template, you may enter information for: CLIENT,
PROJECT, PROJ #, DATE, DESCRIPTION.
An example of the Print Preview window with Fields is shown below:

Once you have entered the descriptive information for the plot, press the [Refresh]
button to refresh the print preview.
When you are satisfied with the print layout, simply click the [Print] button in the lower
left corner of the window, select File > Print from the main menu, or click the
icon.
Alternatively, you may select Edit > Copy from the main menu, and the plot, along
with the print template, can be copied to the clipboard, and pasted into an external
application.
To return to the main AquaChem window, click the [Close] button.
4.5 Plot Details

This section describes each of the AquaChem plots and the options available for each
plot.

4.5.1 Box and Whisker
The Box and Whisker plot displays a statistical summary of any measured database
parameter(s). It is composed by a central box showing the spread of the bulk of the data
(interquantile range) and the whiskers, showing the length of the tails.
The Box and Whisker plot can be displayed in three forms:
Box and Whisker (Grouped)
Box and Whisker (Multiple Parameters)
Box and Whisker (Multiple Stations)
Box and Whisker (Time)
X-Axis frame
When the Box and Whisker (Grouped) plot is used, samples are grouped by sample
name, and each box is colored based on the current symbol configuration. This plot can
be useful for comparing station box and whisker plots belonging to different domains/
areas, e.g., upgradient/downgradient.
First, select the desired parameter from the top list of parameters, and then add one or
more stations to the stations list. When the station box and whisker plots are created,
they will be colored based on the current station symbol configuration. For more
information on assigning station symbols, see Assign Symbol on page 114.
An example of a Box and Whisker (Grouped) is shown below:
Plot Details 205

If you select Box and Whisker (Multiple Parameters) plot then select ONE station
group in the Series field, and then specify one or more parameters under the
Parameters list. If <all> is selected, then all samples from the active list will be used.
The options for this plot are shown below.
An example of the Box and Whisker (Multiple Parameters) plot is shown in the figure
below.

If you select Box and Whisker (Multiple Stations) plot then you will see the
Parameters and Series fields become reversed. You need to specify ONE parameter
beside the Parameter field and then enter one or more station in the Series field. The
options for this plot are shown below.
An example of the Box and Whisker (Multiple Stations) plot is show in the figure
below:
Plot Details 207

If you select Box and Whisker (Time), the analysis will be performed on all samples in
the Sample List. AquaChem can aggregate the samples by month, season or year. Note
that the season and month group may include samples from different years and are
particularly useful for seasonal analysis.
An example of the Box and Whisker (Time) plot is shown in the figure below:

Select the statistics to be displayed as whiskers using the Whiskers combo box.
Whereas the extent of the central box is standardized (25%, 75% quantiles), the extent
of the whiskers is not. The whiskers combo box, therefore, lets you choose, which
position of the tails of the underlying population should be used to displayed by the
whiskers: Min/Max extent, 5/95% or 10/90% quantiles. If the whiskers are defined as a
quantile value, then the minimum and maximum values can be added as a further
information to the plot and will be shown as points above and below the whiskers.
Click the button beside Format to produce the Axis dialogue. Use this dialogue to
customize the x-axis appearance.
Y-Axis frame
Unless all parameters you wish to plot are unitless, this frame allows you to select the
display unit using the Unit combo box.
Click the button beside Format to load the Axis dialogue. Use this dialogue to
customize the y-axis appearance and apply log transformation if necessary.
Plot frame
Click the button beside Title to load the Title dialogue.
Check the box beside Legend to enable the plot legend. Click the button to load
the Legend dialogue and customize the display options.
Check the box beside Show Grid to display the gridlines.
Click the button beside Lines to load the Lines dialogue. In this plot the Line
option may be used to draw a horizontal line representing the standard for the or one of
Plot Details 209

the plotted parameters. This can be done manually by creating a line y=mx+q where
m=0 and q equal to the standard for this parameter.
If the standard value is defined in the active water standard, then clicking on the
[Standard] button will automatically create this line for you.
Fill Color/Pattern
Click the button beside Color to select the fill color for the box plot.
Click the button beside Pattern to choose the display pattern for the box plot.
For more details on this plot, please refer to the article: Tukey J.W., 1977: Exploratory
Data Analysis, Addison-Wesley, Reading, Massachusetts, USA. 1977, pp. 39-43.
4.5.2 Depth Profile

The Depth Profile plot displays the change in a parameter value as sample depth
changes. An example of a Depth Profile plot and the corresponding Depth Profile Plot
Settings dialogue is shown in the figure below.
The Depth Profile plot is similar to a borehole log. The plot displays the change of a
measured parameter over a measured sampling depth. In order to create this plot, you
must have an entry for the parameter Sample_Depth for one or more samples in your
database. You may then plot the Depth (on the Y-Axis) against any measured parameter
(on the X-Axis).

X-Axis and Y-Axis frames
Click the button beside the Parameter field in the X-Axis frame to select the
parameter to be plotted on the x-axis. The parameter for the y-axis frame is Depth and
cannot be changed.
Select the units for the x-axis parameter using the Unit combo box in the X-Axis frame.
The unit for the y-axis depends on the Depth parameter unit in the database and cannot
be changed in this dialogue.
Click the button beside Format in the X-Axis and Y-Axis frames to access their
respective settings dialogues.
Plot frame
Click the button beside Title, Symbols, Lines, Legend, and Labels to access their
respective settings dialogues. The Legend and Labels features must be activated (the
box beside them must be checked) before their dialogues can be loaded.
Check the box beside Show Grid to display the gridlines.
4.5.3 Detection summary

The Detection Summary plot is used to visualize the relative proportions of samples
above the specified water quality standards. The plot shows a summary bar for every
parameter specifying the percentage of values where the contaminant has not been
detected, where it has been detected but is below the water quality standard and the
percentage of samples exceeding the water quality standard. Below is the Detection
Summary plot options and the corresponding plot:
Plot Details 211

On the left side of each detection summary bar you can see the number of samples that
have a value for the parameter that this bar represents. The parameter name is listed on
the right side of each detection summary bar. The X-axis lists cumulative percent
values from 0 to 100. You can calculate the number of samples that exceed a particular
standard (or are non-detects) by multiplying the percent length of the particular
colored segment by the number of samples used to produce a particular detection
summary bar.
NOTE: Parameter values that contain < symbol will be included in below MDL
category.
Axis frame
Click the button beside the X-axis Format and Y-axis Format to load their
respective options dialogues.
Parameters frame
Use this frame to select the parameters for which you wish to produce the detection
summaries. Use the button to add parameters (select from the presented list), the
button to delete parameters, and and buttons to change the order in which
they appear on the plot.
Plot frame
Click the button beside Title and Legend to access their respective dialogues. The
Legend feature must be activated (checked) before the options dialogue can be loaded.
Use the check box beside Show Grid to show/hide the gridlines.
Use the check box beside Show number of samples to show/hide the number of
samples displayed to the left of the detection summary plot.
Fill colors frame
Use this frame to customize the display colors for detection summary plot. Use the
button to access the color selection dialogue.
4.5.4 Durov Plot

The trilinear Durov plot is based on the percentage of major ion milliequivalents. The
Cations and Anions values are plotted on two separate triangular plots and the data

points are projected onto a square grid at the base of each triangle. In addition, the
Durov plot allows for the direct comparison of two other groundwater parameters,
typically pH and the total dissolved solids (TDS). The Durov plot is an alternative to
the Piper plot which is described later in this chapter.
Since the data points are projected along the base of the triangle, which lies
perpendicular to the third axis in each triangle, information about the concentration of
the vertex element (the third element) is lost in the square grid. Changing the
orientation of parameters in both triangles may improve your ability to detect distinct
groups.
An example of Durov plot and the corresponding Durov Plot Options dialogue is
shown in the figure below.
Cations and Anions frames

The Cations specify the parameters of the left triangle. Default settings are the major
cations Na, Ca, and Mg, however any other parameter can be selected (e.g. gas
composition, trace elements etc.). The Anions generally specify the parameters for the
upper triangle. Default settings are the major anions Cl, SO4, and HCO3, however any
other parameters can be selected. Note that measured Alkalinity is a valid anion
parameter, provided the respective parameter is known by the system as being the
Alkalinity. This may be done on the File>Database>Alias tab by assigning the
respective parameter to the Measured Alkalinity. If using the alkalinity in the anion
triangle, change the respective displayed label field to HCO3 + CO3.
Data from poorly concentrated parameters can be multiplied by a common factor to
prevent data point accumulation on a base line when plotting parameters with very
different concentrations. Type the multiplication Factor in the field beside the
parameter.
Plot Details 213
Both the Cations and Anions frames also contain a Label field for each parameter. This
allows customization of the parameter labels on the plot diagram. For example the
parameter Ca can be edited in the Label field to displayed as Calcium.
Plot frame
Click the button beside Title, Symbols, Legend, and Labels to access their
respective options dialogues.
The Legend and Labels features must be activated (checked) before the options
dialogues can be loaded.
Check the boxes beside Labeled Ticks and Show Grid to display the tick values and
grid lines on the plot.
Click the button to change the font of the Labeled Ticks and the Axis Titles.
Right Plot frame

The right plot is located to the right of the central rectangle of the Durov plot. Choose
which parameter to show on this plot by selecting the button located beside the
Parameters field. You may also choose the desired Unit, and customize the appearance
of the Axis.
Bottom Plot
The bottom plot is located below the middle grid of the Durov plot. Choose which
parameter to show on this plot by selecting the button located beside the
Parameters field. You may also choose the desired Unit, and customize the appearance
of the Axis.
4.5.5 Geothermometer Plot

Geothermometer plots can be used to test the quality of geothermometer estimates for
a given geological and hydrogeological situation. Different geothermometers can
produce very different results when applied to the same water sample(s). Each
geothermometer has a set of conditions which must exist for reasonable values to be
calculated. For example, if the in-situ temperature was not sufficient to attain rock-
water equilibrium, the aquifer composition may be different from the one assumed by
the geothermometer. Using conventional geothermometer graphs (log K-1000/T plots),
you can check the quality of the calculated temperature if you have in-situ temperature
measurements. You should collect all analyses from the literature for which in-situ
temperatures have been measured. Also note the aquifer lithology of the samples. When
you start a geothermal study, search for references to samples which compare closely

with the aquifer of the water you are studying, and check which geothermometer gives
the most reliable estimates. This thermometer is likely to give the most reliable results
for the water you are studying.
Geothermometer plots can be used to:
Check the applicability of a thermometer on a set of samples.
Search for the geothermometer for which you observe the best fit.
Develop new chemical thermometers for parameters or parameter ratios which
show linear behavior in this plot.
For a list of the available Geothermometers, please see the Thermometers options, in
the File > Database dialogue.
The Geothermometer plots display most commonly used geothermometers. An
example of a Geothermometer plot and the corresponding Geothermometer Plot
Options dialogue is shown in the figure below.
The following section describes some of the features and options of the
Geothermometer Plot that are not covered in the Common Plot Features section.
Geothermometers are generally expressed by the formula:
1000 a -
t K = ------------------------
b + log x
where, x is the SiO2 concentration or Na/K, etc., log (x) values plot on a straight line as
a function of 1000/T. The coefficients a and b are obtained empirically from deep
borehole data with in situ temperature measurements.
Plot Details 215

Axis frame
Click the button beside X-axis format and Y-axis format to access their respective
options dialogues.
Plot frame
Click the button beside Title, Legend, Symbols, Labels, and Lines to access their
respective options dialogues. The Legend and Labels features must be activated
(checked) before the dialogues can be loaded.
Use the Show Grid check box to show/hide the plot grid lines.
Thermometer List
Select (highlight) the thermometer to be used for the plot.
For more details on Geothermometers, please refer to the following article:

Kharaka et al. 1989.
4.5.6 Giggenbach Triangle

The Giggenbach triangle provides a visual aid to determine the water-rock equilibrium.
An example of the Giggenbach Triangle plot and the corresponding Giggenbach
Triangle Options dialogue is shown in the figure below.

The Giggenbach Triangle (K-Mg-Na Triangle) representation allows you to verify the
extent to which water-rock equilibrium has been attained.
The triangle is comprised of three zones:
Immature waters (at the base);
Partially equilibrated waters (in the middle); and
Fully equilibrated waters (along the curve).
Depending on where the composition of a given sample lies within this triangle, you
can estimate the extent of rock-water equilibrium. For mature waters falling near the
upper curve, you can estimate the temperature as well.
Giggenbach Triangle frame

Enter the division factors for Na and K in the text fields provided. The default values
for the plot are Na/1000 and K/100.
Use the Labeled Ticks check box to show/hide the tick values.
Click the button to modify font for the tick values and parameter labels.
Plot frame
Click the button beside Title, Symbols, Legend, and Labels to access their
respective options dialogues. The Legend and Labels features must be activated
(checked) before the options dialogues can be loaded.
For more details on the Giggenbach Triangle, please refer to the following article:
Giggenbach, W.F., 1988. Geothermal solute equilibria. Derivation of Na-K-Mg-Ca
geoindicators. Geochim Cosmochim. Acta, 52: pp. 2749-2765.
4.5.7 Histogram
Two of the oldest methods for summarizing data distributions are the frequency and
histogram plots. Both the histogram and the frequency plot use the same basic
principles to display the data: dividing the data range into units, counting the number of
points within the units and displaying the data as the height within a bar graph. An
example of a Histogram plot and the corresponding Histogram Plot Options dialogue
is shown in the figure below.
Plot Details 217

You can easily identify a single sample in a multi-sample histogram plot by clicking on
the sample in the Active Samples List. A red triangle will be displayed on the
histogram, indicating the range interval of the selected sample (this is a unique feature
of AquaChem and is not normally found in other histogram plotting software). Clicking
on a bar on the graph will select all the samples in the Active List which are included
within the interval range defined by the histogram bar you selected.
X-Axis frame
Use the button beside Parameter to select parameter to be plotted on the
histogram. This field can also handle parameter ratios, sums, or differences (e.g. Na/Cl,
Ca+Mg, Cl-SO4). Enter these parameter combinations into the parameter field
manually. Unless the parameter youve chosen is unitless (e.g. pH), the Unit combo box
will allow you to select the units for the parameter.
The Classes field defines the number of data classes (or intervals) into which the range
of parameter values will be subdivided. Each data class will be represented by a single
bar on the histogram. Type the number of classes (bars in the histogram) in the provided
field.
Click the button beside Format to load the corresponding axis options dialogue.
Y-Axis frame
The number of samples within each data class is referred to as the frequency of
occurrences. This can be expressed as either a percentage of the total number of
samples (Percents), or as the number of samples within each data class (Number of
hits). Select the desired option.
Click the button beside Format to load the corresponding axis options dialogue.

Plot frame
Click the button beside Title to load the title options dialogue. Check the box
beside Show Grid to display the grid lines.
Fill Color and Pattern frame

The color and pattern of the bars in the graph can be modified using the options beside
Color and Pattern. Simply press the button to access the various options.
4.5.8 Ludwig-Langelier Plot

The Ludwig-Langelier plot allows you to quickly see patterns and correlations
between the major cations and anions for multiple samples. An example of the Ludwig-
Langelier plot and the corresponding Ludwig-Langelier Plot Options dialogue is
The Ludwig-Langelier square plot is similar to the projection areas of the Piper and
Durov plots. By convention, the sums of selected cations are plotted on the X-Axis and
the sums of selected anions are plotted on the Y-Axis. Each axis ranges from 0 to 50
meq%. Sample points are calculated as follows:
an ions = Cl + SO4 + HCO3
cat ions = Ca + Mg + Na + K
Plot Details 219

Na
% Na = 50 -----------
cat
Cl
%Cl = 50 ----------
an
Suitable groupings of cations and anions are selected and plotted as percentages.
Generally, this type of graph is used to plot %Na+%K against %HCO3+%SO4. In this
plot, %Ca+%Mg and %Cl are also fixed:
%Ca+%Mg =50 - (%Na+%K)
%Cl =50 - (%HCO3 +%SO4)
All major elements can be displayed in one plot with the Ludwig-Langelier plot,
however like the Piper and Durov plots, the plot displays relative ratios rather than
absolute concentrations.

Click the button beside the Parameter field to select the first of the parameters.
The remaining parameters must be added manually.
Click the button beside Format to load the axis options dialogue for the
corresponding axis.
Plot frame
Click the button beside Title, Symbols, Legend, and Labels to load the
corresponding dialogue. The Legend and Labels features must be activated (checked)
before their options dialogues can be accessed.
4.5.9 Map Plot

The Map plot reads the X, Y coordinates for the station location, and displays this on a
blank grid or on a site map of your site. The Map plot can import and overlay an
AutoCAD (.DXF) file, an ESRI shape (.SHP) file, or a common graphics (.BMP, .JPG,
and .GIF) file as a basemap of the site or study region defining the major physical and
geographical boundaries and geological characteristics.

The Map plots can be used to simply display the station locations throughout the study
region, or to interpret spatial trends in the physical or chemical characteristics of each
sample using proportional symbol sizes, or by plotting Pie, Radial or Stiff graphs at
each sample location. The Radial and Stiff symbols may be exported to ESRI polygon
shapefile format.
NOTE: You must have at least one station in your database with X and Y co-ordinates
in order to create a Map plot. Also, station coordinates must be expressed in a projected
coordinate system, and X and Y values must be positive.
When you choose a Map as the plot type, the following Map Plot Options dialogue
will appear:
Axis tab
Axes frame
Click the button beside X-axis format and Y-axis format to access the
corresponding dialogues.
Plot Details 221

Plot frame
Click the button beside Title, Legend, and Label to access their respective options
dialogues. The Legend and Labels features must be activated (checked) before the
options dialogue can be loaded.
Use the Frame and Show Grid check boxes to show/hide the frame around the map and
the plot grid lines.
Base Map frame

AquaChem allows you to load multiple maps in various file formats as the base map for
the plot. You can load any of the following types of files: .DXF, .SHP, .BMP, .JPG, and
.GIF. If the format of the file you wish to load is not listed above, use a graphics editor
to convert it into one of the listed formats.
To add a basemap to your plot click the button. In the Base Map File dialogue that
is loaded select the appropriate file type and navigate to the desired file. Click [Open]
to load the map and the file name will appear in the Base Map frame as shown below.
If you loaded a .DXF or a .SHP file, the min X/max X and min Y/max Y coordinates are
entered automatically. For the ESRI shape files you will also have the options of
changing the line width and color.
For shape files, additional options will appear allowing you to specify line width and
color.
NOTE: The images must be georeferenced in feet or meters (the units have to be the
same as the station X-Y coordinates). AquaChem does not support Lat/Long coordinate
system.
If you load a common graphics file (.BMP, .JPG, or .GIF), the program automatically
assigns one meter (or foot) per pixel in the picture. This image has to be manually
georeferenced.
Simply enter the new coordinates for 2 corner points of the map.

If you wish to change the source file for the currently highlighted map, click the
button to load a new file.
You may load multiple maps into your map plot. Use the and buttons to
change the order in which they appear in the plot and the check box beside the name to
show/hide the respective map image.
Symbols tab
The Symbols tab in the Map Plot Options dialogue allows you to choose a symbol to
represent the samples on the map plot
Symbol frame
There are six symbol types to choose from:
Plain Symbol
Proportional Size
Proportional Greyscale
Pie Chart
Radial Diagram
Stiff Diagram
Depending on the type of symbol you choose, the lower preview frame will show
different plot and the third tab (available only for Pie Chart, Radial Diagram, and Stiff
Diagram) will present different options to customize the chart.
Plot Details 223

Plain Symbol
The Plain Symbol type will plot the symbol shapes, sizes and colors as they are defined
for each sample group. Press the button beside the field to access the Define
Symbol or Line dialogue for viewing or modifying the symbol settings for the
database.
Proportional Size Symbols

The Proportional Size symbol type will plot the defined symbols at each sample
location with a symbol size determined by the value of a selected parameter. The
sample values for the proportional parameter will be used to determine the radius of the
symbol at each sample location (e.g.samples containing higher values of the
proportional parameter will have a larger symbol radius).
To change the proportional parameter, type in the internal name of the desired
parameter in the Parameter field, or click the button and select another parameter
from the list.
The Radius field is used to set the minimum and maximum symbol radius (in points).
The minimum symbol radius corresponds to the Lower Limit value of the proportional
parameter, while the maximum radius corresponds to the Upper Limit value. Use a
non-zero minimum radius to plot symbols at sample locations containing very low
values of the proportional parameter. The symbol radius at each sample location is
determined using a linear interpolation between the Upper Limit value and the Lower
Limit value.
Proportional Greyscale
This symbol type will display a Greyscale symbol at each sample location, with the
scale determined by the value of a selected parameter. The sample values for the
proportional parameter will be used to determine the greyscale color of the symbol at
each sample location (e.g. samples containing higher values of the proportional
parameter will have a darker greyscale). To change the proportional parameter, simply
type in the Internal name of the desired parameter in the Parameter field, or click the
button and select another parameter from the parameters list. Sample with values
less than the Lower Limit value are assigned a white symbol color, while points with
values equal to or greater than the Upper Limit value are assigned a black color fill.
Sample Aggregation
If you wish to display only one sample for every station in your project, this frame
allows you to select the criteria according to which this sample will be chosen:

Select the appropriate criterion. Select None if you wish all samples to be considered.
The following aggregation options are available:
Selected Samples only - only the samples currently selected in the Samples
List will be displayed
Representative samples only - only samples that are marked as
Representative in the Samples List will be displayed
Most recent sample per station - one sample with the latest date will be
displayed for each station
Oldest sample per station - one sample with the earliest date will be displayed
for each station
Smallest value - presents an option to choose a parameter based on the value
of which one sample (with the smallest value) will be displayed
Highest value - presents an option to choose a parameter based on the value of
which one sample (with the largest value) will be displayed
Closest to average - presents an option to choose a parameter based on the
value of which one sample (with the value closest to the station mean) will be
displayed
Preview frame
This frame is available only for Pie, Radial and Stiff Diagrams. It presents a
generalized view of the chosen plot and the [Edit] button. Clicking on this button will
move you to the third tab which, depending on the plot type you chose, will be one of
the described below.
Plot Details 225

Pie Chart tab
This symbol type will display a Pie chart of the selected parameters at each sample
location.
Parameters list
Click the button to add parameters to the pie chart and the to delete them. Use
the and buttons to change the order of the parameters.
Fill Style frame

Use the buttons beside Fill Color and Fill Pattern to specify these features.
Use the Units combo box to select the units for the parameters that require them.
Type in the symbol size in centimeters in the Symbol Size text box.
Inside Circle frame

If you wish, you can display one parameter as an inside circle of the pie plot. Click the
button to select the parameter from the list and enter the Maximum Value for the
parameter. The samples containing a Proportional parameter concentration equal or
greater than the Maximum Value will have an inside circle with the maximum radius.
The inside circles for samples with Proportional parameter concentrations less than the
Maximum Value will have a proportionally smaller radius.
An example of a Map Plot with Pie charts as sample symbols is shown below.

Radial Diagram tab
This plot will display a Radial Diagram of the selected parameters at each sample
location.
Parameters list
Click the button to add parameters to the radial diagram and the to delete them.
Use the and buttons to change the order of the parameters.
Plot Details 227

Axes frame
Set the Minimum and Maximum values for the axes. AquaChem will select the
optimum values, however they may not be what you want.
Select the units for the parameters using the Units combo box.
Set the Symbol Size. This value is the radius of the symbols as they appear on the
printed output. Depending on your monitors resolution they may seem different on the
screen.
You may log-transform your data using the Log scale check box.
Fill Style frame

Use the buttons beside Fill Color and Fill Pattern to specify these features.
Use the Units combo box to select the units for the parameters that require them.
Type in the symbol size in centimeters in the Symbol Size text box.
Stiff Diagram tab

This plot will display a Stiff diagram of the selected parameters at each sample location.
Cations and Anions list
A Stiff diagram plots an equal number of cations and anions. Click the button to
add parameters to the Cation and Anion list and the to delete them. Use the
and buttons to change the order of the parameters.

NOTE: You must have an equal number of Cations and Anions which is greater than
zero to generate this plot.
The Maximum Concentration values will represent the uniform maximum value for
each parameter. The minimum axis value is always zero.
The Symbol Size field contains the setting for the size of the Stiff diagrams plotted at
each sample location.
The Fill Style (Fill Color and Fill Pattern) for each parameter can be modified by
clicking on the target parameter, then choosing a new Color or the Pattern by clicking
on button beside Fill Color and Fill Pattern fields.
Once you have configured all options to your satisfaction, click [OK] to generate the
plot. You can always access the options dialogue by right-clicking on the plot.
4.5.10 Meteoric Water Line (MWL) Plot

The Meteoric Water Line plot is the standard way to portray measurements of stable
isotopes from water (18O and 2H). It consists of a scatter plot showing 18O on the X-
axis and 2H on the y-axis. The meteoric water line is defined by the following equation:
2
H = 8.2 x 18O + 10.8
Most precipitations and groundwaters fall closely on this line. In cases where the
measurements are shifted from this line, the type of shifting provides important
information regarding the process leading to the observed shift (e.g. rock water
interaction, evaporation, mixing with seawater etc.).
Plot Details 229

Meteoric Water Line

The Parameters and Units are selected automatically for this plot and cannot be
changed. You can change the axis options by clicking on the button and loading the
corresponding Axis dialogue.
Plot frame
Click the button beside Title, Symbol, Lines, Legend and Labels to access the
corresponding options dialogues. The Legend and Labels features must be activated
(checked) before the dialogues can be loaded.
NOTE: this plot is only active if your database contains the parameters 18O and 2H
and if these parameters are mapped in the Alias section.
4.5.11 Pie Plot

The Pie plot is a simple way of showing parameter portions in a sample. An example of
the Pie plot and the corresponding Pie Plot Options dialogue is shown in the figure
below.

When you choose the Pie chart, a plot will be created for every sample selected in the
active sample list. Before using this option, ensure that only the samples you want to
plot are selected.
You must create a generic pie plot for every sample before you can customize it for
each individual one. To do so, in the initial options dialogue set up the general options
for the Pie plot - parameters to be plotted, their color and pattern, etc. Once this is done,
click [OK]. A pie plot will be created for every selected sample. Right click on any of
the pie plots to launch the Pie Plot Options dialogue and use it to customize the plots
for each sample.
Sample
At the top of the Pie Plot Options dialogue, there is a Sample field which identifies
the active sample(s) associated with the plot options dialogue. If you have created
several Pie charts, you can use the Sample field to select and modify the settings for
each pie plot individually, or several at once as shown below.
Plot Details 231

To make changes to multiple plots simultaneously, simply select all of the samples you
wish to edit in the list above (using your mouse), make the required plot changes then
click [Apply]. This is useful for normalizing the axes scales, units, and general formats
for each of the open Pie charts. If just one sample is highlighted and selected in this
dialogue, then the changes will only be applied to this plotted sample.
Parameters frame
Parameters list
The Parameters list contains the parameters that will be plotted on the Pie chart.
Existing parameters can be changed by selecting the parameter, and then typing in the
name of the new parameter in the same field. New parameters can be added to the list
by clicking the button and selecting a parameter from the available list. The new
parameter will then be added to the bottom of the list. Parameters can be removed from
the list by selecting the parameter and clicking the button. The order of the
parameters in the list can be adjusted using the and buttons.
Fill Style frame

The Fill Style allows you to edit the appearance of each pie slice in the plot. Select a
parameter from the Parameters list, then select the Pattern and the Color you wish to
assign to that slice of the pie chart. Repeat for the other parameters in the list.
Unit frame
Allows you to set display unit. The typical unit is meq/l which places cations in the
upper part of the plot and anions in the lower part or vice versa, and permits a visual
control of the electroneutrality.
Inside Circle frame

The Inside Circle is used to represent the concentration of a single parameter (or
combination of parameters) that is not included in the Pie chart parameters. You can
specify any chemical or physical parameter that reveals the most comprehensive
information about the sample. For example, you may want to display the CO2 or SiO2
concentration for the selected sample. Type a valid parameter in the Proportional to
field to create an inside circle on your pie chart. Type a Maximum Value in the next
field below (or use the default value). If several pie charts are created, it is
recommended that you choose 3 to 4 times the average value of the inside parameter as
the maximum value. All values that are greater than or equal to the maximum value are
displayed with the maximum diameter. The inside circle will have a radius between
zero and the specified maximum radius (R).

R= Maximum radius for the internal circle
Value = value for this sample for the selected parameter.
Maximum Value: Maximum value above which, the full internal circle is
drawn.
Inside Radius = (Value / Maximum Value) * R/2)
Unless the parameter you have selected is unitless, you must also specify the units
using the Units combo box.
Plot frame
Click the button beside Title and Legend to load the corresponding options
dialogues. Pie plots are titled automatically according to the settings in
File>Preferences>Plots. The Legend feature must be activated (checked) before the
settings dialogue can be accessed.
Slice labels frame

The Slice Label options will apply a label to each slice of the pie chart. You can choose
from Parameter Name, Concentration, Percentages, or None for no label.
4.5.12 Piper Plot

The Piper plot is useful for showing multiple samples and trends in major ions. An
example of the Piper plot and the corresponding Piper Plot Options dialogue is shown
in the figure below.
In the Piper plot, major ions are plotted as cation and anion percentages of
milliequivalents in two base triangles. The total cations in meq/l, and the total anions in
Plot Details 233
meq/l, are set equal to 100%. The data points in the two triangles are then projected
onto the diamond grid. The projection reveals certain useful properties of the total ion
relationships. Every sample is represented by three data points; one in each triangle and
one in the projection diamond grid.
If your database stores carbonate species concentration as alkalinity, you may use the
parameters for alkalinity instead of HCO3. To do this add CO3 to the field so that it
displays HCO3+CO3.
The Piper plot allows comparisons of 6 parameters between a large number of samples.
Like all trilinear plots, it does not portray absolute ion concentrations. The main
purpose of Piper plots is to show clustering of samples.
Cations and Anions frames

The default parameter settings include the major cations (Na, Ca, and Mg) against the
major anions (Cl, SO4 and HCO3); however, any other parameters, or combination of
parameters, can be easily selected (e.g. gas composition, trace elements etc.)
The parameters can be modified by typing the Internal name of the parameters in the
appropriate fields, or pressing the button and selecting another parameter from the
available list. You may also multiply or divide the parameter concentrations by a factor
if you need to compare elements which are systematically very different in
concentration (e.g. comparing a trace element together with major ions). Finally, you
may also enter parameter operators and functions (e.g. Na+K or Na/Cl); to do this,
simply enter Na+K (for example) in the parameter field manually, and press [Apply].
However multiple parameters (e.g. Na, Cl) are not accepted.
Both the Cations and Anions frames also contain a Label field for each parameter. This
allows customization of the parameter labels on the plot diagram. For example the
parameter Ca can be edited in the Label field to displayed as Calcium.
Plot frame
Use the link buttons in this frame to modify the options for the Title, Legend,
Symbol, Labels, and Format.
4.5.13 Probability plot

Probability plots involve plotting quantiles of a data against the quantiles of the normal
distribution. They are particularly useful for spotting irregularities within the data when
compared to a specific distributional model, like the Normal. It is easy to determine
whether departures from Normality are occurring more or less in the middle ranges of
the data or in the extreme tails. Probability plots can also indicate the presence of
possible outlier values or a different population that do not follow the basic pattern of
the data and can show the presence of significant positive or negative skewness. The

log scale transformation on the y-axis may be used to test whether a dataset that shows
non normal behavior is simply normally distributed.
X-Axis frame
Use the button beside Format to set the Y-axis options.
Y-Axis frame
Select the parameter to plot by clicking the button and choosing from the parameter
list. If the chosen parameter has units, a Units combo box will be presented in which
you can select the desired units.
Use the button beside Format to set the X-axis options.
Plot frame
Use the button beside Title, Legend, Symbol and Lines to set their options. Check
the box beside Show Grid to display the gridlines on the plot. Creating correlation lines
may be useful to visually test whether data is distributed on a straight line, indicating a
normal distribution of the underlying data set. if the y-axis is set to log scale, then the
alignment of the data on a line indicates lognormal distribution.
4.5.14 Quantile Plot

The Quantile chart plots the ranked data from lowest to highest on the background of
lines that denote 25% Quartile, Median, and 75% Quartile.
Plot Details 235

X-Axis frame
Use the button beside Format to set the Y-axis options.
Y-Axis frame
Select the parameter to plot by clicking the button and choosing from the parameter
list. If the chosen parameter has units, a Units combo box will be presented in which
you can select the desired units.
Use the button beside Format to set the X-axis options.
Plot frame
Use the button beside Title, Legend, and Symbol to set their options. Check the
box beside Show Grid to display the gridlines on the plot.
4.5.15 Radial Plot

The Radial plot is used to compare multiple parameter values for a single sample and to
compare the ratios of these values for many different samples. An example of the
Radial plot and the corresponding Radial Plot Options dialogue is shown in the figure
below.

Radial plots can be used to evaluate the change in water quality at a single location
over a period of time, or they can be used to evaluate the change in water quality as the
water passes through different geologic formations or different subsurface conditions.
A plot will be created for every selected sample in the Active Samples List. Before
using this option, ensure that only the samples you want to plot are selected.
Sample
The Sample field identifies the active sample(s) associated with the plot options
dialogue. If you have several Radial plots open, you can use the Sample field to select
and modify the settings for each one.
To make changes to multiple plots simultaneously, simply select all of the samples in
the list above (using your mouse), make the required plot changes, then click [Apply].
This is useful for normalizing the axes scales, units, and general formats for each of the
open Radial plots. The changes apply to most of the graph settings that affect the
appearance of the Radial plot, with the exception of the plot title. If just one sample is
highlighted and selected in this dialogue, then the plot options changes will only be
applied to this plotted sample.
Parameters frame
The Parameters list contains the parameters that will be plotted on the Radial plot. A
Radial plot requires a minimum of three parameters. Existing parameters can be
changed by selecting the parameter, and then typing in the name of the new parameter
in the same field. New parameters can be added to the list by clicking the button
and selecting a parameter from the available list. The new parameter will then be added
Plot Details 237

to the bottom of the list. Parameters can be removed from the list by selecting the
parameter and clicking the button. The order of the parameters in the list can be
modified by selecting the parameter and using the or buttons to move the
position of the selected parameter.
Use the Units combo box to choose the appropriate units.
Axes frame
Checking the Axes labels box will display the respective parameter labels at the outer
ends of each axis.
Click the button beside Format to set the axes ticks options.
Filling options frame

Click the button beside Title to create a title for the plot. Whereas many of the
options are modified in all plots when applied, the title will be created unique for the
active plot, unless you have several plots selected.
Use the Grid (Circles) check box to show/hide the circular grid of the plot.
Use the button beside Color and Pattern to set these respective features.
4.5.16 Scatter Plot

X-Y Scatter plots are the most simple and popular approach to interpreting
hydrochemical data. Scatter plot shows effects such as correlation of parameters or
clustering of samples in a very intuitive manner. An example of the Scatter plot and the
corresponding Scatter Plot Options dialogue is shown in the figure below.

Click the button beside Parameter field to select the parameter to plot on the
respective axis. Unless the chosen parameter is unitless, the Unit field will be enabled.
Use this combo box to select the appropriate units for the chosen parameter.
Once you have defined the parameter options, click on the button beside Format to
set the axis options.
Plot frame
Click the button beside Title, Legend, Symbol, Label, and Lines to customize
their respective settings.
The Scatter plot is one of several plots in AquaChem for which you can add custom
trend lines. To do so, click on the button besides Lines. Use the dialogues shown
below to create and customize the trend line:
Plot Details 239

The Lines options allow you to perform a regression analysis on all the data, or on a
specified group of data. You can calculate the equation of best fit for the line, and plot
the line on the graph. You can also create your own line with your own equation and
plot it on the graph as well.
For more information on how to create a line on the plot, please refer to Line
Dialogue on page 191.
This is one of the plots on which it is common to use precision bars. You can do so
using the Symbols Dialogue described on page 188 of this chapter.
4.5.17 Schoeller Plot

Schoeller (1962) developed semi-logarithmic plots to represent major ion analyses in
milliequivalents per liter and to demonstrate different hydrochemical water types on the
same plot. The number of analyses that can be illustrated at one time is limited because
of the lines. The plot has the advantage that, unlike trilinear plots, actual parameter
concentrations are displayed. An example of the Schoeller plot and the corresponding
Schoeller Plot Options is shown in the figure below.

X-Axis frame
Customize the list of parameters to be plotted. New parameters can be added to the list
by clicking the button and selecting a parameter from the list of available
parameters. The new parameter will then be added to the bottom of the list. Parameters
can be removed from the list by selecting the parameter and clicking the button.
The order of the parameters in the list can be modified by selecting the parameter and
using the or buttons to move the position of the selected parameter. Parameters
can include ratios, sums, or differences (Na/Cl, Ca+Mg, Cl-SO4). Simply manually
enter these operators in the parameter field.
Click the button beside Format to set the axis options.
Y-Axis frame
The y-axis for the Schoeller plot is concentration of the chosen parameters. The Unit
combo-box will allow you to choose the appropriate units. If ions are portrayed in a
Schoeller plot, then it is recommended to use the meq/l unit, since it allows to compare
directly the ion ratios.
Click the button beside Format to set the axis options.
Plot frame
Click the button beside Title, Legend, and Symbols to customize their respective
settings.
Check the Show Grid box to display the gridlines on the plot.
4.5.18 Stacked Bars

The stacked bar chart allows you to display the chemical concentration of samples as
stacked bars. Major anion and cation bars can be stacked side-by-side to show the ion
balance of samples over time. Different heights for anion and cation bars can indicate
an ion imbalance, and point out an issue in a particular sample.
An example of the Stacked Bar plot and the corresponding Bar Chart options are shown
in the figure below.
Plot Details 241

Parameter Frame
By default, the major ions are listed in the parameter frame. However, you may add and
remove parameters as desired using the and buttons. The Label column in the
parameter list allows you to change the labels of each parameter for displaying on the
plot legend, e.g., Na to Sodium.
Fill Style Frame

Specify the fill color and pattern of the stacked bar for the selected parameter.
Axis Frame
Click the [...] button to customize the X-axis and Y-axis settings. Use the Unit combo
box to select the appropriate units.
Plot Frame
Click the [...] button beside Title and Legend to customize their respective settings.
Use the Show gRid check box to show gridlines on the plot. Use the Cation/Anion Bars
to show the cations and anions in two separate bars.
4.5.19 Stiff Plot

The Stiff plot belongs to the group of pattern plots (see Hem 1985, p. 175). It is
constructed by plotting the milliequivalents per liter of three or more anions and three
or more cations. Stiff plots can be used to evaluate the change in water quality at a

single location over a period of time, or they can be used to evaluate the change in
water quality as the water passes through different geologic formations or different
subsurface conditions.
An example of the Stiff plot and the corresponding Stiff Plot Options dialogue is
A Stiff plot will be created for every selected sample in the active list. Before using this
option, ensure that only the samples you want to plot are selected. The following
section describes some of the features and options of the Stiff plot that are not covered
in the Common Plot Features section.
Sample
The Sample field identifies the active sample(s) associated with the plot options
dialogue. If you have several Stiff plots open, you can use the Sample field to select
and modify the settings for each one.
To make changes to multiple plots simultaneously, simply select all of the samples in
the list above, (using your mouse), make the required plot changes, then click [Apply].
This is useful for normalizing the axes scales, units, and general formats in each of the
open Stiff plots.
Parameters frame
The Cations and Anions lists contain the parameters that will be plotted on the Stiff
plot. Existing parameters can be changed by selecting the parameter, and then typing in
the name of the new parameter in the same field.
Plot Details 243

New parameters can be added to the list by clicking the button and selecting a
parameter from the list of available parameters. The new parameter will then be added
to the bottom of the list. Parameters can be removed from the list by selecting the
parameter and clicking the button. The order of the parameters in the list can be
modified by selecting the parameter and using the or buttons to change the
position of the selected parameter.
NOTE: The Stiff plot requires an equal number of cations and anions (i.e. typically
three cations and three anions).
Axis frame
Set the Maximum concentration for the x-axis in meq/l.
Set the number of Ticks for the x-axis.
Use the Axes Labels and Show X-Axis check boxes to show/hide the respective
features.
The font for the tick and axis labels can be changed by clicking the button.
Plot frame
Use the button beside Title and Legend to customize their settings.
Fill Style frame

Access the fill Pattern and the Color options by clicking the button.
4.5.20 Ternary Plot

Ternary plot is used to determine the relationship between the concentrations of three
different parameters in multiple samples. An example of the Ternary plot and the
corresponding Ternary Plot Options dialogue is shown in the figure below.

Like the Piper and Durov plots, the Ternary plot displays relative concentrations of
each parameter with respect to the sum of the concentrations of each parameter. Each
vertex of the Ternary plot represents a relative concentration of 100% for the parameter
at the respective vertex, while the base represents a relative concentration of 0% for the
parameter plotted at the opposite vertex.
Parameters frame
The parameters can be modified by typing the Internal name of the parameters in the
appropriate fields, or pressing the button, and selecting another parameter from the
dialogue that appears.
You may also multiply the parameter concentrations by a factor if you need to compare
elements which are systematically very different in concentration (e.g. comparing a
trace element together with major ions). You may also enter parameter operators and
functions (e.g. Na+K or Na/Cl); to do this, simply enter Na+K in the parameter field
and press [Apply]. However multiple parameters (e.g. Na,Cl) are not accepted.
The Unit combo box will allow you to select the appropriate units (where applicable).
Plot frame
Click the button beside Title, Legend, Symbol, and Labels to customize their
respective settings. Use the Show Grid check box to show/hide the plot gridlines.
4.5.21 Time Series (Statistics Summary)

Time Series (Statistics Summary) plot is used to display a statistical summary over a
specified time period as a bar chart. The options for the time period over which the data
Plot Details 245
is to be aggregated include month or year. The following summary values per period
can be displayed: as Min, Max, any Quantile and Standard Deviation.
Parameter
Select the parameter for which you wish to create the Time Bar plot, and specify the
appropriate units
Statistics frame
Select the Series, the values from which will be plotted.
Select the time period by which to Aggregate the data.
Select the Statistics to display on the plot. Minimum, Maximum, and Mean are
selected by default. To change a statistic, click on the statistic you wish to change and
choose a new one from the presented combo box. To add a new statistic, click the
button; to delete an existing statistic, click the button.
Use the and buttons to change the order the statistic bars appear on the plot.
Legend field shows the statistic label that will be displayed in the plot legend for the
statistic currently selected. If you wish a different label to appear for this statistic,
simply replace the default text with new text.
Color field shows the color of the bar for the statistic currently selected in the
Statistics list. To change the color, double-click on the field to load the color selection
dialogue.

Axis frame
Click the button beside Time-axis format and Y-axis format to customize their
respective settings.
Plot Frame
Click the button beside Title, Legend, and Symbol to customize their respective
settings. Use the Show Grid check box to show gridlines on the plot.
4.5.22 Time Series Plot

The Time Series plot shows the evolution of a chemical or physical parameter for a
given sampling point as a function of time. This plot is a standard technique for
interpreting hydrochemical and hydrogeological processes and in particular temporal
trends in natural waters.
AquaChem allows you to create two types of Time Series plots:
Time Series (Multiple Parameters) for one sampling station (or any other
defined legend item, e.g. aquifer); OR
Time Series (Multiple Stations) for one parameter
If the Time Series (Multiple Parameters) is selected, then the following options
dialogue will appear:
Plot Details 247

Choose a single Station (or other defined legend item) from the presented combo box.
Parameter Properties frame
Parameters Tab
Choose the parameter(s) that you want plotted. Use the and buttons to add or
remove parameters, and the and buttons to change the order of the parameters.
Use the Unit combo box to select the appropriate units (where applicable).
The Name of the parameter is automatically filled in, however you may manually
change it.
Time Series Tab

The time series tab allows you to select non-chemical time series data to show on the
time series plot, e.g., precipitation, water levels etc. Please note that you must import
the time series data into AquaChem database before you can show on the time series
plot. For more information on importing time series data, please refer to Import on
page 52.
When the Time Series Tab is selected, click the button to load a time series dataset.
The Parameters window will appear on your screen. From the Category combo box
select the table in which the time series is saved. The available time series data series
for the selected table will be displayed. Choose the desired time series and click the
[Select] button.
Symbol frame
Use the Visible check box to show/hide symbols.
Below the Visible check box is a preview of the symbol
used to represent currently selected parameter on the
plot. Click the button beside the preview to load the
dialogue shown to the right. Use this dialogue to select
the symbol style, size, and color (click on the field
beside Color to produce the color selection dialogue).
Click [OK] when satisfied with symbol settings.

Line frame
Use the Visible check box to show/hide the line connecting
the symbols. Click the button beside the line preview to
produce the dialogue shown on the right. Use this dialogue
to set the style, color, and width for the line (click on the
field beside Color to load the color selection dialogue).
When you are satisfied with the line settings, click [OK].
Axis frame
Click the button beside Time-axis and Y-axis to customize their respective
settings.
Plot Frame
Click the button beside Title, Legend, Symbol, and Label to customize their
respective settings. The Legend and Label features must be activated (checked) before
their dialogues can be accessed. Use the Show Grid check box to show gridlines on the
plot.
This is another plot where precision bars may be useful. For more information on how
to add them, please refer to Symbols Dialogue on page 188.
The figure below demonstrates a finished Time Series (Multiple Parameter) plot:
Plot Details 249

If the Time Series (Multiple Stations) is selected, then the following options dialogue
will appear.
Choose a single Parameter from the combo box at the top of the options dialogue.
Station Properties frame

Choose the station(s) that you want plotted. Use the and buttons to add or
remove stations, and the and buttons to change their order.
Use the Unit combo box to select the appropriate units.
The Name of the station is automatically filled in, however you may manually change
it.
Symbol frame
Use the Visible check box to show/hide symbols.
Below the Visible check box is a preview of the symbol
used to represent currently selected station on the plot.
Click the button beside the preview to load the
dialogue shown to the right. Use this dialogue to select
the symbol style, size, and color (click on the field
beside Color to produce the color selection dialogue).
Click [OK] when satisfied with symbol settings.

Line frame
Use the Visible check box to show/hide the line connecting
the symbols.
Click the button beside the line preview to produce the

dialogue shown on the right. Use this dialogue to set the
style, color, and width for the line (click on the field beside
Color to load the color selection dialogue). When you are
satisfied with the line settings, click [OK].
Axis frame
Click the button beside Time-axis and Y-axis to customize their respective
settings.
Plot Frame
Click the button beside Title, Legend, Symbol, and Label to customize their
respective settings. The Legend and Label features must be activated (checked) before
their dialogues can be accessed. Use the Show Grid check box to show gridlines on the
plot.
Please refer to Symbols Dialogue on page 188 for information on how to add
precision bars.
A finished Time Series (Multiple Stations) plot is shown below:
Plot Details 251

4.5.23 Wilcox Plot
A Wilcox plot can be used to quickly determine the viability of water for irrigation
purposes. The Wilcox plot is also known as the U.S. Department of Agriculture
diagram. An example of the Wilcox plot and the corresponding Wilcox Plot Options
dialogue is shown in the figure below.
The Wilcox plot is a simple scatter plot of Sodium Hazard (SAR) on the Y-axis vs.
Salinity Hazard (Cond) on the X-axis. The Conductivity (COND) is plotted by default
in a log scale. These plot parameters are hardwired into AquaChem and cannot be
changed. You must have values for the COND and SAR parameters in your database in
order to use this plot.

The Parameters are pre-selected and cannot be changed. Click the button to
customize the x-axis and y-axis settings.
Plot frame
Click the button beside Title, Legend, Symbols, and Labels to customize their
respective settings. The Legend and Labels features must be activated (checked)
before their options dialogues can be accessed.
The Wilcox plot contains the following sections:

Conductivity (us/cm)
C1: Low (0-249)
C2: Medium (250-749)

C3: High (750-2249)
C4: Very High (2250-5000)
The SAR values are divided into the following categories:

S1: Low
S2: Medium
S3: High
S4: Very High
The locations of the SAR lines are determined by the following equations:
S1: Line equation: y= -1.5816e-3x + 10.15816
Plot Details 253

5
Reports
When you select Reports from the main menu, you are presented with several types of
reports to aid in the presentation of your data. These reports are generated in a separate
Report window as unformatted text. These reports can be printed as is using the
[Print] button located on the lower-left corner of the report window, or the information
can be saved using the [Save] button.
The following pre-defined Reports are included with AquaChem:
Compare Sample
Mix Samples
Hardness Dependent Standards
Rock Source Deduction
Statistics
Summary Statistics
Correlation Matrix
Trend Analysis
Outlier tests
Tests for Normality
You can also design your own report templates, which allows you to produce reports on
a wide variety of sample data and calculations. You can do so using the Report
Designer component, which is explained later on in this chapter. AquaChem includes a
Sample Summary Report, which was designed using the Report Designer.
5.1 Common Report Features

Although each pre-defined report has unique characteristics, there are also a few
buttons and options that are common for all reports. These buttons may be found below
the Parameters list in the Report Options dialogue, or in the Report window itself.
A generic Report options dialogue is shown below:
Common Report Features 255

The Parameters list is common to many reports dialogues. Below the Parameters list
you will find the following buttons:
The up arrow button allows you to move the selected parameter up in the report
options dialogue.
The down arrow button allows you to move the selected parameter down in the
report options dialogue.
The sort button allows you to sort the parameter list alphabetically.
The delete button will remove the selected Parameter from the parameters list.
The add button allows you to select a parameter from the list of available
parameters and add new parameters to the Report. When you press the add
button, the following dialogue will appear:
256 Chapter 5: Reports

Simply choose the desired parameter and press the
[Select] button, and this parameter will be included in the
report. You can use the button to sort the parameter
list alphabetically, allowing you to quickly locate a
parameter. In addition, some reports allow you to choose
from several parameter categories, which are available in
the combo box at the top of the Parameters dialogue.
Once you are finished, press the [Close] button to close
this dialogue.
When the [Set Default] button is pressed, the current parameter

settings will be used as the default parameter settings for all new
reports for the selected report type.
The Select sample button loads your list of active samples, and allows you to
select a sample for the Report. Double-click on the desired sample to load this
into the Report options.
A generic report window is shown below:
In some Report windows, you will find the following buttons:
The scroll buttons allow you to generate a Report for other samples
in your active list. These buttons can be found on the bottom of the
Report window. The function of these buttons (in order from left to
right) is as follows:
Common Report Features 257

First sample - loads a Report for the first sample in your active list.
Previous sample - loads a Report for the previous sample in your active list.
Next sample - loads a Report for the next sample in your active list.
Last sample - loads a Report for the last sample in your active list.
The [Print] button will print the current report to the selected Windows
printer.
The [Save] button will save the current report. The pre-defined reports in
AquaChem can be saved as .TXT, .CSV, and .XLS. The customized
reports (designed using the Report Designer) can be saved as .HTM or
.RTF format.
The [Close] button will close the Report window.
Where applicable, you can access the Report options dialogue by selecting View from
the main menu and then Options. This allows you to change the report settings (such as
which parameters or samples to use).
The following section provides more details on each of the various pre-defined Reports
available in AquaChem.
5.2 Compare Sample

The Compare Sample report allows you to compare parameters for one sample to
other samples in your database. This allows you to quickly determine the similarities
and differences between your samples. When you select Reports from the main menu
and then Compare Sample, the following dialogue will appear:

The top field in this dialogue Compare this sample to all active samples allows
you to select a sample to be used in the report.
The sample currently selected in the active list (or the first in the group of selected
samples) will be selected automatically, however you can change the sample as
follows:
Press the Select sample button at the right side of this field and Pick a
Sample dialogue will open up (as shown below). It allows you to select a
sample for the Report.
.
Double-click on the desired sample to load this into the Report options.
The Compare Sample report requires you to specify Parameters which will be used in
the comparison analysis. To add new parameters, press the button and select a
Compare Sample 259

parameter from the available list. You may also include parameter ratios, sums or
differences (e.g. Na/Cl, Ca+Mg, Cl-SO4) in the Parameters field; simply type these
values in manually in the parameter field. To remove parameters from the list, press the
button. The default parameter settings for this report can be changed by modifying
the parameters field and pressing the [Set Default] button in the lower left corner of this
dialogue.
There are two options to select the samples from the active list:
Select samples with correlation coefficient > #
Use selected samples only
The Select samples with correlation coefficient > # option allows you to enter a
correlation coefficient (r) value, and AquaChem will highlight (select) those samples in
the active list once the comparison is completed.
When the Use selected samples only option is enabled, the Report will use only those
samples that are selected (highlighted) in the active samples list, as part of the analysis.
Once you have specified the required options, press [OK] and the report will be
generated. An example is seen below:
The Compare Sample report uses a linear regression algorithm to generate the
correlation coefficient and the Euclidean distance between a selected sample and all
other active or selected samples. Samples having a chemical composition similar to the
selected sample will have a correlation coefficient close to 1. The correlation
coefficient is a function of ratios rather than absolute values. The difference in absolute
concentrations is expressed by the Euclidean distance:

xik xjk
d ij = k----------------------------
=1 -
n
where xik denotes the kth variable measured on sample i and xjk is the kth variable
measured on sample j. For each sample, n variables are measured. The distance
between sample i and sample j is dij.
r = 0.9 r = 0.9 r = 0.1

Ca
Cl Ca
Mg
Mg
Cl
Mg Ca
Na Na
Cl
Na
Sample x Sample x Sample x

A) B) C)
In the examples above, comparing Sample x to Sample y, the following conclusions

can be made:
(A) high similarity
(B) high similarity but sample y is diluted with respect to sample x
(C) low similarity
5.3 Mix Samples

The Mix Samples Report generates solution concentrations resulting from the step-
wise mixing of specified proportions of two selected samples from your database.
When you select Reports from the main menu and then Mix Samples, the following
dialogue will appear:
Mix Samples 261

In the Select Solutions frame, press the button beside Mix and With fields to
select a sample from the available solutions (samples) that are in your database. Each
field contains a complete list of all active samples in your AquaChem database.
The Parameters list allows you to select the parameters that will be included in the
mixing calculations. Typically you should select parameters that you know are common
to each sample. (If you use parameters which are not common to both samples, then the
report may not be successfully generated). To add a parameter to the list, press the
button and select a parameter from the list. To remove a parameter, select the parameter
then press the button. The default parameter settings for this report can be changed
by modifying the parameters and pressing the [Set Default] button in the lower-left
corner of the dialogue.
In the Mode frame there are two mixing options, the Simple Mixing mode and the
Optimize mode. Each mode is described in detail below.
Simple Mixing Mode

When you select the Simple Mixing mode, AquaChem will mix the two selected
samples in a step-wise process.
In the Simple Mixing frame, the Add field is the starting proportion (m) of Solution 1 in
the mixture solution, while the to field is the final proportion (n) of Solution 1 in the
mixture solution. The Number of Steps value is the number of uniform steps in which
to get from (m) to (n) parts of Solution 1 in the mixture solution. Starting with (m) parts
of Solution 1 and (1.0 - m) parts of Solution 2 in the mixture solution, AquaChem will

begin uniformly decreasing the proportion of Solution 1 in the mixture solution while
maintaining a total proportion value of 1.0. The final mixture solution has (n) parts of
Solution 1 and (1.0 - n) parts of Solution 2.
The figure below shows the Sample Mixing Report, and the results of mixing two
solutions.
The concentrations of each parameter in the first column are the concentrations for
Solution 1. The concentrations of each parameter in the second column are the
concentrations for a mixture of 0.1 parts Solution 1 with 0.9 parts Solution 2. The
concentrations of each parameter in the third column are the concentrations for a
mixture of 0.2 parts Solution 1 with 0.8 parts Solution 2, and so forth for the remaining
columns.
Optimize Mode
In addition to simple mixing of two samples, AquaChem also allows you to determine
the optimal mixing ratio of the two selected samples that most closely matches a target
sample from the database. When you select the Optimize mode, you will see the
following options (in the lower half of the Report options dialogue):
Mix Samples 263

This mixing mode requires you to select a sample that you would like to match.
AquaChem will mix the two initial samples in 2% increments until the Euclidean
distance between the calculated mixture and specified resulting sample is minimized.
The Optimize mode can be used in a situation where you have three samples (ex.
groundwater, seawater and freshwater) and you suspect that the groundwater is a
mixture of the freshwater and the seawater. The Optimize mode can be used to estimate
the percentage of freshwater and the percentage of seawater required to obtain the
groundwater composition of selected parameters.
To generate a report with Optimize mode, select a sample from your database, and click
[OK].
5.4 Water Quality Standards

The Water Quality Standards report provides a list of all parameters which exceed at
least one of the established Guideline/Tolerance levels for the selected sample. If your
sample contains no exceedences, then this Report will be blank.
When you select this report, a Water Quality window similar to the one below will
appear:
Each line of the report contains the Parameter, corresponding Unit, actual measured
Value and guideline values (e.g. Maximum Contaminant level (MCL), Goal
contaminant level (GCL), Aesthetic Objectives (AO)). Depending on the Guideline
used, you may see one, two, or three guideline levels. The example above shows three
levels, a maximum concentration limit, a tolerated concentration limit and a
concentration goal. AquaChem allows the definition of multiple standards; the active

standard used for detecting exceedences in this report is defined in the Preferences
dialogue available under the File menu.
The scroll arrows in the lower left corner of the Report window can be used to produce
a report for other samples in your database.
5.5 Hardness Dependent Standards

The US EPA has established standards for metals that are hardness dependent.
Hardness dependent: means that the toxicity of the chemical increases as the hardness
of the receiving water decreases. EPA allows water quality criteria for metals to be
expressed as total recoverable or dissolved for acute and chronic concentrations.
The total recoverable also includes the sorbed concentration on particles. Acute
standards offer protection from toxic effects from chemical concentrations during a
shorter term exposure. Chronic standards offer protection from toxic effects from a
chemical during long-term exposure.
EPA Freshwater standards are mainly used for hardness dependent standards, however
similar standards can be found in different countries. The demo database provided with
AquaChem only includes the EPA Freshwater Standards; however you may create your
own standards.
When you select this report, a Freshwater Standards window will appear (shown
below):
Standards Tab
Hardness Dependent Standards 265

The Standards Tab displays the non-hardness dependent standards, along with the
hardness acute and chronic standards for metals, according to the specified Hardness
(mg/L CaCO3). When a new value is entered in the Hardness field, the acute and
chronic values are automatically calculated and displayed in the table below for all
metals that are hardness dependent.
The Exceedences tab shows a table with the measured hardness, measured parameter
along with respective calculated standards based upon sample hardness.
Exceedences will be highlighted with different colors if acute or chronic standards are
exceeded.
The Function tab shows the metal standards as a function of hardness value varying
from 1-400 mg/L CaCO3.
Creating a New Standard

By default, AquaChem provides the EPA Freshwater standard. However, if this
standard is not suitable for your project, you may modify the standard, or create a new
standard from scratch.
To create a new hardness dependent standard, select the Options button, located in the
bottom-right corner of the Fresh Water Standards dialog.
The Hardness Dependent Standards dialog will appear on your screen.
Information for the current standard will be shown in the Hardness Dependent Standard
dialog. . To create a new standard, click the [New] button.

Specify a Name, Description and Units for the new standard in the respective text
fields.
Specify the desired Hardness interval (mg/L CaCO3). AquaChem will display the
metal standards as a function of each hardness value within the specified range in the
Function tab (of the Fresh Water Standards Dialog).
Adding Parameters to the Standard

Click the button, and then type the name of the parameter in the Parameter
field.
Select the desired type from the Type combo box. Choose from Constant,
Hardness Dependent (formula).
Constant
The Constant option allows you to define a constant value for both the acute and
chronic concentrations. In other words, these values do not change with changes in
hardness.
The chronic concentration, also referred to as Criteria Continuous Concentration, CCC

is an estimate of the highest concentration of a material in surface water to which an
aquatic community can be exposed briefly without resulting in an unacceptable effect.
The acute concentration, also referred to as Criteria Maximum Concentration, is an
estimate of the highest concentration of a material in surface water to which an aquatic
community can be exposed briefly without resulting in an unacceptable effect.
You may also specify the conversion factor for both CCC and CMC. The term
Conversion Factor represents the recommended conversion factor for converting a
metal criterion expressed as the total recoverable fraction in the water column to a
criterion expressed as dissolved fraction in the water column.
Hardness Dependent Standards 267

Hardness Dependent (Formula)
This options allows you to express the freshwater criterion for the metal as a function of
hardness (mg/L) in the water column. The hardness level may be specified in the main
Fresh Water Standards dialog, in the Standards tab (shown below).
When the Hardness Dependent (Formula) option is selected, the following options will
display:
The criteria values for CMC and CCC are calculated using the following formulas:
CMC = exp{mA[ln(hardness)]+ bA}
CCC = exp{mC[ln(hardness)]+ bC}
Where mA, bA, mC and bC are empirical coefficients for the metal.
To express the metal criterion as dissolved fraction in the water column a conversion
factor is applied to the above formulas. The following formulas are used to define the
conversion factor as a function of hardness.
CF(CMC) = a -[ln(hardness) * b]
CF(CCC) = c -[ln(hardness) * d]
To view a table of parameters used for calculating freshwater dissolved metals criteria
that are hardness-dependent, please refer to the National Recommended Water Quality
Criteria document by the United States Environmental Protection Agency ,available
on-line at the following address:
http://epa.gov/ost/criteria/wqctable/

Saving Standards
To save the changes made to your hardness dependent standard, click the [Save] button
located at the bottom of the dialog.
Duplicating Standards
You may wish to create a duplicate of an existing standard to use as a template, for
creating new standards. To create a duplicate, click the [Duplicate] button located at
the bottom of the dialog.
5.6 Rock Source Deduction

The Rock Source Deduction report allows you to gain insight into the possible origin
of the water sample. The results are a general overview based on ion ratios found in a
sample which are compared to ratios of the respective ions in reactive minerals. If
results do not meet expectations, the result should be confirmed with more detailed
study based on multiple samples, aquifer mineralogy analysis, modeling and with the
use of plots.
When you select this report, the following Rock Source Deduction window will
appear:
The following table provides a summary of the criterion for the Rock Source Deduction
Report.
Rock Source Deduction 269

Parameter Attention Value Conclusion Comments
SiO2 (mmol) >0.5 Volcanic glass or hydrothermal water The solubility of quartz
possible at 20 is X mg/L.
HCO3-/SiO2 >10 Carbonate weathering Low carbonate SiO2

>5 and <10 Ambiguous ratios indicate, that
<5 Silicate weathering these ions are released
from silicate minerals,
especially if TDS is
low.
SiO2/(Na+K-Cl) <1 Cation exchange

>1 and <2 Albite weathering
>2 Ferromagnesian minerals
(Na+K-Cl)/ 0.2 - 0.8 Plagioklas weathering possible

(Na+K-Cl+Ca) <0.2 or >0.8 Plagioklas weathering unlikely
Na/(Na+Cl) >0.5 Sodium Source other than halite - albite, ion

exchange
=0.5 Halite Solution
<0.5 TDS >500 Reverse Softening, seawater
<0.5 TDS <500 and >50 Analysis Error
<0.5 TDS <50 Rainwater
Mg/(Ca+Mg) =0.5 and (HCO3/Si)>10 Dolomite Weathering

<0.5 Limestone-Dolomite Weathering
>0.5 Dolomite Dissolution, calcite precipitation,
or seawater
<0.5 and (HCO3/Si)<5 Ferromagnesian Minerals
>0.5 Granitic weathering
Ca/(Ca+SO4) =0.5 Gypsum dissolution

<0.5 and pH<5.5 Pyrite oxidation
<0.5 and pH neutral Calcium removal - ion exchange or calcite
precipitation
>0.5 Calcium source other than gypsum -
carbonate or silicates
TDS >500 Carbonate weathering or brine or seawater

<500 Silicate weathering
Cl/Sum Anions >0.8 and TDS>500 Seawater or brine or evaporites

>0.8 and TDS<100 Rainwater
<0.8 Rock weathering
HCO3/ >0.8 Silicate or carbonate weathering

Sum Anions >0.8 and SO4 >20meq/L Gypsum dissolution
<0.8 and sulfate low Seawater or brine

Calcite >0 Oversaturated with respect to Calcite
Saturation Index =0 Saturated with respect to Calcite
<0 Undersaturated with respect to Calcite
The report will complete the Parameter analysis, check the Attention Values, and
produce a result value and Conclusion on the rock source.
If the report values shows n/a, it means that no data is available and the calculation
could not be performed.
The scroll arrows in the lower right corner of the Rock Source Deduction Report
window can be used to produce a report for other samples in your database.
For more details please see the reference below:
Hounslow, A.W. 1995. Water Quality Data Analysis and Interpretation. CRC Press
LLC. p.85.
5.7 Statistics
AquaChem comprises most of the commonly used statistical methods and techniques
for the analysis of water samples:
Summary Statistics
Correlation Matrix
Trend Analysis
Outlier tests, and
Tests for Normality
These analyses are available under Reports>Statistics and are discussed in detail
below.
The statistics used in AquaChem were developed in accordance with USEPA
guidelines outlined in the following document:
Guidance for Data Quality Assessment, Practical Methods for Data Analysis, EPAQA/
G-9 QA00 Update. July 2000. USEPA Office of Environmental Information,
Washington
5.7.1 Summary Statistics

The Summary Statistics report calculates basic statistics for all active samples in your
database. When you select Reports from the main menu, then Statistics, and, finally,
Summary Statistics from the sub-menu, the following Statistics options dialogue will
appear:
Statistics 271
The above dialogue allows you to customize your summary statistics report using the
available tabs. At the top of this dialogue is a combo box which allows you to choose a
previously saved combination of settings.
In the first tab, Parameters, you must specify the parameters for which the summary
statistics are to be calculated. Click the button to produce a standard parameter
selection dialogue and choose the desired parameters by highlighting them and clicking
[Select] button. When finished with parameter selection click [Close]. You can change
the order of the chosen parameters by clicking the and buttons. Delete any
parameter by clicking the button.
Next, click on the Statistics tab.

Use this dialogue to select the statistics for your data. Click the button to produce
the following dialogue:
Scroll through the available list of statistics to select the desired ones. Click [Select] to
add a chosen statistic. When finished, click [Close]. The statistic abbreviation will be
listed in the Function column of the statistic list. The Title column lists the full statistic
names and these names will appear as headers on the output. You can modify these
entries by double-clicking in the cell and entering a new Title. You can change the order
of the chosen statistics by clicking the and buttons. Delete any parameter by
clicking the button.
Once the statistics are chosen, you can modify some of their options in the Summary
Statistics dialogue. To access statistic options simply highlight it in the list, and
available options will be displayed in the bottom portion of the dialogue:
Statistics 273
AquaChem allows you to decide how to deal with censored data. The Censored Data
combo box allows you to select the method used to manage non-detects. The options
are Auto, Ignore, Multiply, Constant, Trimmed, Winsorize. Depending on the method
chosen you may have to enter additional data (e.g. if you chose Multiply, you will have
to enter the Factor to multiply by). Choosing Auto will subject the censored data to the
method specified in the Preferences (for more details see Non-detects on page 93 in
Chapter 3).
The following is a description of each Statistical Analysis available for this report:
MIN (minimum): lowest recorded value for the parameter

MAX (maximum): highest recorded value for the parameter
RAN (range): maximum minus minimum
IQR (interquartile range): Q75 minus Q25
MEAN (Arithmetic mean): average value for the parameter
STD (Standard Deviation): square root of the variance
s s2

QUANT (non parametric quantile): The Quantile is a data value, that is greater
than or equal to a given fraction of the data values. If x is the p quantile, then at
least the fraction p of the value set lie at or below x, at least 1-p of the value lie at
or above x. For the non parametric quantile calculation no assumption is made for
the underlying data set. The data is ranked from the lowest to the highest value.
The quantile p is then calculated depending as follows
if number of points is odd:
~
X X ([ n 1] / 2)
if number of points is even:
~ X ( n / 2 ) X ([ n / 2]1)
X
2
CI (confidence interval): The confidence interval gives an estimated range of

values which is likely to include the sample mean. The estimated range is
calculated from a given set of sample data. Confidence intervals are usually
calculated so that this percentage is 95%, but AquaChem can produce 90%, 99%,
99.9% (or any other) confidence intervals for the mean. The confidence range is
calculated as the upper minus the lower confidence interval
s s
x t1 , n 1 x t1 , n 1
n n
DEV_COEF (Deviation Coefficient): Coefficient of Variance calculated using the

formula below.
--- s
CVX 100
100%
x
SKEW (skewness): skewness is calculated according to the following formula:
skew
n x x

n
i
(n 1)(n 2) s i i
KURT (kurtosis): kurtosis is calculated according to the following formula:
Statistics 275
(x x)
n
4
kurt 3
i
i i
ns 4
N (number of samples): number of samples that have a measured value for the
selected parameter.
N_ND (number of non-detects): number of samples that list the value for the
selected parameter as a non-detect
PERC_ND (percent of non-detects): number of non-detects divided by the total
number of samples and multiplied by one hundred
VAR (Variance): average square distance from points to sample mean
1 n
s2
n 1 i 1
( yi y ) 2
QUANT_PAR (parametric quantile): For the parametric quantile calculation the

data is assumed to be normally distributed. A 0.25 quantile thus corresponds to
the Z value of the normal distribution for a probability of 0.25.
N_EXC (number of exceedences): number of samples that have exceedences for
the selected parameter
PERC_EXC (percent of exceedences): number of exceedences for the parameter
divided by the total number of samples and multiplied by one hundred
N_D (number of detects): number of samples for which the selected parameter
could be detected
PERC_D (percent of detects): number of detects for the parameter divided by the
total number of samples and multiplied by one hundred
N_DBS (number of detects below standard): number of values below standard for
PERC_DBS (percent of detects below standard): number of detects below
standard divided by the total number of samples and multiplied by one hundred
N_DAS (number of detects above standard): number of values above standard for

PERC_DAS (percent of detects above standard): number of values above standard
for the selected parameter divided by the total number and multiplied by one
hundred
TSTAT (t-statistic): calculates t-statistic for the parameter
LCL (lower confidence limit): calculates lower confidence limit
s
x t1 , n 1
n
UCL (upper confidence limit): calculates upper confidence limit
s
x t1 , n 1
n
TI (tolerance interval): The tolerance interval is a way of determining a range that

(with a certain confidence level) will contain a certain percentage of the
population
LTI (lower tolerance limit): calculates lower tolerance limit
UTI (upper tolerance limit): calculates upper tolerance limit
MKS (Mann Kendall Statistic): indicates increasing or decreasing trend
MKZ: (Mann Kendall Statistic): approximates Z value for calculating probability
The next tab allows you to specify the output settings:
Statistics 277
The Parameter as combo box allows you to set the parameter orientation. When Rows
is selected, the parameters will be displayed in rows and statistics in columns. When
Columns is selected, the orientations are reversed with parameters displayed in
columns and statistics in rows.
AquaChem allows you to break the Summary Statistics output by symbol. When this
option is selected, the statistics will be calculated and displayed for every symbol.
Thus, if you have a symbol assigned to every sample, all samples with the same
symbols will be grouped and statistics performed on those groups.
The Data tab provides you with a preview of data of the selected parameters:
If you are satisfied with the settings for the Summary Statistics report, before
generating it, you may wish to save these settings by clicking [Save] button. The
following Save dialogue will be loaded:
Type in a new name, or select an already existing name if you wish to update the
settings. This dialogue also allows you to delete the settings that are no longer needed.
Simply select the name of the settings you wish to delete and click the button.
Click [OK] to save the settings.

Click [OK] to generate the report.
An example of a finished report if displayed below:
You may print this report, or save it in .XLS, .TXT, or .CSV format.
5.7.2 Correlation Matrix

The Correlation Matrix Report shows a simple correlation matrix of the parameters for
the samples in your database. This allows you to quickly determine the similarities or
differences between your samples. When you select Reports from the main menu and
then Statistics>Correlation Matrix, the following dialogue will appear:
The Correlation Matrix Report requires you to
specify parameters which will be used in the
correlation analysis. To add new parameters, press
the button and select a parameter from the
available list. You can also include parameter ratios,
sums or differences (e.g. Na/Cl, Ca+Mg, Cl-SO4) in
the Parameters field; simply type these values in
manually in the parameter field. To remove
parameters from the list, press the button.
When the Use Selected samples only option is

enabled, only the samples which are selected in the
active list will be used. If this option is disabled, then
all samples in the active list will be used.
The Unit field beside every parameter contains a combo box listing the available
concentration units for the correlation of the chemical parameters. Units of mol/l are
often more suitable for correlating than mg/L, because it gives you an idea as to which
minerals have been dissolved.
Statistics 279
Once you have specified the required options, press [OK] and the report will be
generated as shown in the figure below:
The Correlation Matrix report generates a correlation matrix for a specified number of
sample parameters that are common to all samples. A linear regression routine
calculates the regression coefficient (r), and the slope and intercept of the regression
line.
n n
n xi yi
x y i i i 1
n
i 1
r i 1
n n
n
( xi ) 2 n
( yi ) 2
[ xi2 i 1
] [ yi2 i 1
]
i 1 n i 1 n
The figure below shows the correlation of Ca against SO4 for three different scenarios.

r = 0.9 r = 0.2 r = -0.9
Ca Ca Ca
A) B) C)
The correlation of Ca and SO4 in three samples above is as follows:

(A) high positive correlation
(B) low positive correlation
(C) high negative correlation
It is often useful to check the correlation results graphically in a scatter plot to easily
identify outliers which might influence the correlation result. The Scatter plot is
available as one of the plot types, under the Plots menu. In the Scatter plot options,
access the Edit Lines option under the Symbols tab. In this dialogue, you can calculate
the regression curve. For more details, see Scatter Plot in Chapter 4.
The Correlation Matrix also includes the Spearman Rank Correlation coefficient. This
value is calculates using the assigned rank, rather than exact values. This coefficient is
useful when it is not economically feasible to obtain the exact values. Spearman Rank
Correlation coefficient is a good indicator of a relationship between two variables, in
case this relationship is not linear.
5.7.3 Trend Analysis

The Trend Analysis option estimates a potential positive or negative trend that may be
present in the data. A trend analysis may be interesting for three types of problems:
When detecting an increasing trend becomes important to show that the
contaminants in the down gradient wells increase with time and may eventually
exceed its water quality standards.
For compliance monitoring projects, the success of groundwater cleanup and
remediation works can be verified by testing if the contaminant shows a
decreasing trend.
Finally, if a dataset is to be used in a test assumption of independent data, trend
analysis can be used in order to ensure that this data does not include any trend
at all.
Statistics 281
When you select Reports>Statistics>Trend Analysis, the following dialogue will
appear:
The Trend Test dialog consists of three tabs: Stations & Parameters, Options and
Results. Each tab is described below.
Stations & Parameters

This tab allows you to specify which stations and parameters to include in the trend
analysis.
Adding Stations
To add one or more stations, select the button, located beside the Show combo box.

The Stations dialog will appear on your screen. The stations dialog lists all stations
currently displayed in the Active Stations list. Note: If your database consists of many
stations, it may be desirable to perform a query ( see Find on page 96) such that only
those stations required for the trend analysis are displayed in the Active Stations list.
Select the desired stations from the Stations dialog, and then select the [Select] button.
Click the [Close] button to close the dialog.
The selected stations will then be added to the Stations list, in the Trend Test dialog.
Selecting Parameters
The AquaChem trend analysis report allows you to analyze any combination of
parameters in a single run.
Statistics 283
To add one or more parameters to the analysis, select the button, located below the
Parameters list.
The Parameters dialog will appear on your screen, where you can select one or more
parameters for the analysis. Please note that the list of parameters in the dataset may be
very extensive, and you may not want to include parameters which have not been
analyzed in any of the sample in the current selection of stations. Select the subcategory
filter Analyzed parameters only to show only those parameters that have been
analyze.
Select the desired parameters, and then select the [Select] button. Click the Close
button to close the dialog.
Exploring the Dataset

Before you run the actual trend analysis, with potentially hundreds of stations and
parameters, you should first explore the dataset and check whether there are stations or
parameters which should be excluded from the analysis due to insufficient data.
Use the Show combo box, to display various information in the adjacent display area
about the selected station and parameter

The show combo box provides the following options:
Raw Data Shows all data points including analysis marked as outliers. Note that
outliers will not appear in other previews, e.g., in plots
Statistics Provides a short summary of statistics
Aggregated Shows the average measurement in each aggregation interval. For example,
Data if you aggregate over 12 months, you will see a yearly averaged sample.
Please note that the concentration as well as the time is averaged. If all
measurements were taken in Q4, the averaged point will also plot in Q4,
not in the middle of the year.
Trend Test Summaries the trend test results for the current combination of parameters
and stations. The information of each of the 5 tests are shown: Man
Kendall, seasonal Mann Kendall, Sen Test, Linear Regression and
Spearman Correlation. Please note that the linear regression coefficient
detects linear relations only and is sensitive to outliers. The Spearmans
rank correlation coefficient detects any monotonic trend and is not limited
to linear.
Time Series Generates a time series diagram including the Sen slope, the linear
Plots regression and the water standard for the active parameter. The data points
are shown as raw data and averaged data points if this option has been
selected.
Statistics 285
Options
The options tab allows you to configure the various input and output options for the
trend analysis. Once you have specified the desired options, you can save the
configuration by selecting the [Save] button from the row of buttons along the bottom
of the dialog.
Input
The input options allow you to configure various input parameters for the trend
analysis. Each option is described briefly below:
Title The title of the trend test configuration
Description A description of the trend test configuration
Start Date Start data for trend test analysis. Samples before this date will be
ignored in analysis. Format: MM/DD/YYYY
End Date end data for trend test analysis. SAmples after this date will be ignored
in analysis. Format: MM/DD/YYYY
ND Method Method for handling non detect values
ND Factor The factor by which all non detect concentration are multiplied or the
constant value that is assigned to all non detect concentrations.
MAx % ND The maximum perfect of non detects allowed in dataset. If this

threshold is exceeded, no test will be performed.

Historic ND, For long time intervals the method detection limit may have changed
ignore > between early and recent data, and more recent detection limits are
often lower. When multiplying non detects by a factor, the dataset may
become biased. Chose a ratio of historic/modern MDL above which
you decide to ignore non detects. For example, if the value is set to 10
and the modern (minimum) MDL is 0.1, all non detects greater than < 1
will be ignored.
Min Years The minimum number of years with at least 1 sample in test interval. If
this threshold is not reached, no test will be performed.
Min Points The minimum number of points. If this threshold is not reached, a test
will not be performed.
Confidence (%) Confidence for trend tests.
Average data by Select whether you want to average data within the same year.
Average method Select the average method that will be used to average data within the
same year.
Output
The output options allow you to configure how the results of the trend analysis are
displayed in the Result tab. The output options are described briefly below.
Show Analyzed Rows When performing a batch calculation, only display rows where the
only data quality criteria have been matched. This is useful for tests of a
large number of stations and parameters where many records do
not reach the data quality criteria, e.g., there are not enough points
to too many non detects.
Calc. Mann Kendall Show the results of the Mann Kendall test
Calc Mann Kendall Show the results of the Seasonal Mann Kendall test
Seasonal
Mann Kendall season The length of season in Mann Kendall test, specified in months.
length
Calc. Sen Test Show the results of the Sen test
Calc Linear Show the results of the linear regression

Regression
Calc. Spearman Rank Show the results of the Spearman Rank correlation
Extrapolate Value Define a prediction year in number of years after the end date for
(years) test data.
Standard The standard that will display in the results table
Statistics 287
Show standard value Select whether you want to display the water quality standard in
the table results.
Show standard line Select whether you want to display the water quality standard as a
line on the time series diagrams.
Save test result
Save result in DB field
Raw data symbol
Aggregated data
symbol
Results
Once you have specified the Stations & Parameters and have configured the input and
out Options, you can run the trend analysis. To run the trend analysis, click the [Run]
button located along the bottom of the Trend Test dialog.
Depending on how many parameters and stations are include in the test, this may take a
few minutes to complete. The results will display in the Results tab.
The first 10 rows of the results table display a summary the input options used for the
trend analysis. These options are defined under the Options tab. The rows below
contain the results of the trend analysis. In the first section, it contains the station and
parameter as well as the checks for data completeness. Following this section are the
various tests depending on whether they are selected in the output options. The
complete set of tests include:
Mann Kendall
Seasonal Mann Kendall
Sens test
Linear Regression
Spearmans Rank Correlation
Significant increasing and discoursing trends are highlighted with a yellow
background. If you would like to check the statistical test results, double click the
respective row and you will be deferred to the Station & Parameter tab, where the
station and parameter are automatically selected for you. Here you can select Trend
Results from the Show combo box to view the statistical test results.
Creating Plots
Trend analysis plots can be quickly generated for each station and parameter
combination in the results tab. In the results tab, scroll across to the end of the results
table, so that the last column is visible. This column will contain a selectable box in
each cell. Select the desired rows to be plotted.
Statistics 289
Note: The Select combo box, located at the bottom-right corner of the dialog, provides
various options for automatically selecting multiple rows for plotting. For example, the
Select All option will select all rows in the results table. The Select accepted MK
option will only select those rows that meet the criteria for Mann Kendall analysis.
Furthermore, you can filter the result list by parameter name (using the Parameter
combo box) or station name (using the Station combo box)
Once the desired rows are selected, click the [Plot] button, located along the bottom of
the Trend Test dialog. A time series plot displaying the linear regression and the Sen
line will display for each selected row.

Saving the Results
To Save the trend analysis results, select the Export button , located at the bottom of
the dialog box. You may chose from three file formats.
Comma Separated This format is useful when your table is very large (>65,000 rows)
Values (*.CSV) and you do not want to use the database format
Microsoft Excel This is the preferred format if you simply want to create a table for
(*.XLS) your report.
Microsoft Access This will create a new table in a specified database. This will allow
(*.MDB) you to query out specific results within the MS Access
environment, e.g., if you want to know the percentage of
insufficient data for a given parameter, the number of increasing
versus decreasing trends etc.
5.7.4 Outlier tests

Outliers are measurements that are extremely large or small relative to the rest of the
data and, therefore, are suspected of misrepresenting the population from which they
were collected. Outliers may result from transcription errors, data-coding errors, or
measurement system problems such as instrument breakdown. However, outliers may
also represent true extreme values of a distribution (for instance, hot spots) and indicate
more variability in the population than expected. Not removing true outliers and
removing false outliers both lead to a distortion of estimates of population parameters.
(Office of Environmental Information, U.S. Environmental Protection Agency, 2000).
Selecting this option from the Statistics sub-menu launches the following dialogue:
Statistics 291
The workflow for performing batch outlier tests is similar to that of performing trend
analysis test. Start by specifying the stations and which parameters to include in the
outlier tests. This process is described on Stations & Parameters on page 282.
Exploring the Data

Before you run the actual with potentially hundreds of stations and parameters, you
should first explore the dataset and check whether there are stations or parameters
which should be excluded from the analysis due to insufficient data.

Statistics Provides a short summary of statistics
Trend Test Summarizes the outlier results for the current combination of parameters
and stations. The information of each normality tests are shown: Dixon
test, Discordance test, Rosner test, Walsh test. A description of thee tests
together with directives for the calculations can be found in the USE PA
report QA/G-9 Guidance for Data Quality Assessment.
Histogram Displays a time series plot for the selected parameter and station
Plot
Station Displays a summary of each station in the database that has an analyzed
Summary value for the selected parameter, including the Min, Max, Count, date of
the First Sample and date o f the Last sample.
Parameter
Summary
Options
normality test. Once you have specified the desired options, you can save the
Statistics 293
of the dialog.
Input
The input options allow you to configure various input parameters for the normality
tests. Each option is described briefly below:
Title Title of test configuration
Description A description of the outlier test configuration
ND Method The method for handling non detect values
ND Factor The factor by which all non detect concentrations are multiplied or
Max %ND The maximum percent of non detects allowed in the dataset. If this
Historic ND, For long time intervals the detection limit method may have changed
ignore between early and recent data; more recent detection limits are often
lower. When multiplying non detects by a factor, the data may become
biased. Chose a ratio of historic/modern MDL above which you decide
to ignore non detects. For example, if the value is set to 10 and the
modern (minimum) MDL is 0.1 all non detects greater than <1 will be
ignored.

Min Points The minimum number of points required to run the outlier test. If this
threshold is not reached, no test will be performed.
Confidence (%) Confidence for all outlier tests
Test for Parametric outlier test requires that the underlying data is normally
Normality (<= 50 distributed. For each dataset, a normality test is run, and parametric
points) tests are only run if the data is normally distributed. Chose the desired
test for normality when the number of points is less than or equal to 50.
Test for Parametric outlier test requires that the underlying data is normally
Normality (>50 distributed. For each dataset, a normality test is run, and parametric
points) tests are only run if the data is normally distributed. Chose the desired
test for normality when the number of points is greater than 50.
Confidence (%, The confidence limit for the normality test

Normality test)
Output
The output options allow you to configure how the results of the outlier tests are
or too many non detects.
Show Percentile Lines Shows/hides control lines on time series plots
Percentile Specify the percentile value that should be applied to the control
line
Show Dixons Test (3- Show/Hide the results of the Shapiro Wilk test in the result table
25)
Show Discordance Show/Hide the results of the Discordance Test in the result table.
Test (<=50)
Show Rosners Test Show/Hide the results of the Rosners Test in the result table
(>=60)
Show Walshs Test Show/hide the results of the Walshs Test in the result table.
(>=60)
Symbol Change the symbol of the data points displayed on outlier time
series plots.
Statistics 295
Results
out Options, you can run the outlier tests. To run the outlier tests, click the [Run] button
located along the bottom of the Outlier Test dialog.
outlier test. These options are defined under the Options tab. The rows below contain
the results of the outlier tests. In the first section, it contains the station and parameter as
well as the checks for data completeness. Following this section are the various tests
depending on whether they are selected in the output options. The complete set of tests
include:
Dixons Extreme Value Test
Discordance Test
Rosners Test
Walshs Test
A description of these tests together with directives for the calculations can be found in
the USEPA report QA/G-9> Guidance for Data Quality Assessment.
If you would like to check the statistical test results, double click the respective row and
you will be deferred to the Station & Parameter tab, where the station and parameter are

automatically selected for you. Here you can select Outlier Results from the Show
combo box to view the statistical test results.
Creating Plots
Trend analysis plots can be quickly generated for each station and parameter
combination in the results tab. In the results tab, scroll across to the end of the results
table, so that the last column is visible. This column will contain a selectable box in
each cell. Select the desired rows to be plotted.
Note: The Select combo box, located at the bottom-right corner of the dialog, provides
various options for automatically selecting multiple rows for plotting. For example, the
Select All option will select all rows in the results table. The Accepted Studentized
option will only select those rows that pass the Studentized test for normality.
Furthermore, you can filter the result list by parameter name (using the Parameter
combo box) or station name (using the Station combo box)
Statistics 297
Once the desired rows are selected, click the [Plot] button, located along the bottom of
the Outlier Test dialog. A time series plot will appear for each selected row. If in the
output options you enabled the Show Percentile Lines option, the percentile lines and
mean will also be shown on each plot.
Saving the Results

To Save the outlier test results, select the Export button , located at the bottom of the
dialog box. You may chose from three file formats. For more information on the
available options, please refer to Saving the Results on page 291.
5.7.5 Tests for Normality

Many statistical tests and models are only appropriate for data that follow a certain
distribution, in particular, the assumption of normality. There are many methods
available for verifying the assumption of normality ranging from simple to complex. As
recommended by the USEPA Guidance for Data Assessment document, there are five
of the more common tests are built into AquaChem.
The workflow for performing batch normality tests is similar to that of performing
trend analysis test.

Stations & Parameters
Start by specifying the stations and which parameters to include in the test for
normality. This process is described on Stations & Parameters on page 282.
Exploring the Data

Before you run the actual test for normality, with potentially hundreds of stations and
parameters, you should first explore the dataset and check whether there are stations or
parameters which should be excluded from the analysis due to insufficient data.
Statistics Provides a short summary of statistics including the arithmetic mean,

standard deviation, etc.
Trend Test Summarizes the normality test results for the current combination of
parameters and stations. The information of each normality tests are
shown: Shapiro-Wil (W) test, Gearys test, DAgostinos test.
Histogram Displays a histogram plot for the current station and parameter
Plot
Statistics 299
Station Displays a summary of each station in the database that has an analyzed
Summary parameter value, including the Min, Max, Count, date of the First Sample
and date o f the Last sample.
Parameter Displays a list of stations that contain data for the selected parameter.
Summary
Options
normality test. Once you have specified the desired options, you can save the
of the dialog.
Input
The input options allow you to configure various input parameters for the normality
tests. Each option is described briefly below:
Title The title of the trend test configuration
Description A description of the trend test configuration
ND Method Method for handling non detect values
ND Factor The factor by which all non detect concentrations are multiplied or the
MAx % ND The maximum percent of non detects allowed in dataset. If this


Historic ND, For long time intervals the method detection limit may have changed
ignore > between early and recent data, and more recent detection limits are
often lower. When multiplying non detects by a factor, the dataset may
become biased. Chose a ratio of historic/modern MDL above which
you decide to ignore non detects. For example, if the value is set to 10
and the modern (minimum) MDL is 0.1, all non detects greater than < 1
will be ignored.
Min Points The minimum number of points. If this threshold is not reached, the test
will not be performed.
Confidence (%) The confidence for normality tests.
test log-normal Select whether you want to run the test on lognormally transformed
data.
Output
The output options allow you to configure how the results of the trend analysis are
to too many non detects.
Gearys test (<=50) Include/Exclude Gearys in/from normality test
Studentized Range Include/Exclude Studentized Range test in/from normality test

test (<=1000)
Shapiro-Wilk (W) test Include/Exclude Shapiro Wilk (W) test in/from normality test
(>=50)
Show Walshs Test Include/Exclude Walshs test in/from normality test

(>=60)
Coefficient of Include/Exclude the results of the calculated coefficient of

variation variation in/from the normality test
Results
out Options, you can run the normality test. To run the normality test, click the [Run]
button located along the bottom of the Test for Normality dialog.
Statistics 301
normality test. These options are defined under the Options tab. The rows below
contain the results of the normality tests. In the first section, it contains the station and
parameter as well as the checks for data completeness. Following this section are the
various tests depending on whether they are selected in the output options. The
complete set of tests include:
Gearys test
Studentized Range test (t-test)
Shapiro-Wilk test (w-test)
dAgostinos test, and
Coefficient of Variation
A description of these tests together with directives for the calculations can be found in
the EPA report QA/G-9 Guidance for Data Quality Assessment, sections 4.2 and
following.
The result of each test may be True, False or <N. A true result indicates that the dataset
can be considered to have a normal distribution according to the respective test. A false
result indicates that the data cannot be considered to have a normal distribution. A <N
result, where N is the minimum points required, means that there is not sufficient data
points to perform the normality test.
If you would like to check the statistical test results, double click the respective row and
you will be deferred to the Station & Parameter tab, where the station and parameter are
automatically selected for you. Here you can select Trend Results from the Show
combo box to view the statistical test results.
Creating Plots
Histogram plots can be quickly generated for each station and parameter combination
in the results tab. The process for creating plots for normality tests is similar to that for
trend analysis. For more information, please refer to Creating Plots on page 289.
Saving the Results

To Save the trend analysis results, select the Export button , located at the bottom of
the dialog box. For more information on the available options, please refer to Saving
the Results on page 291.
5.7.6 Alert Levels

TBU

5.8 ASample Summary
The Sample Summary report is formatted differently from the other reports described
up to this point. This report was designed using the Report Designer; as such, you
have the option of modifying the appearance of this report, including the layout,
available fields, and printing template. For more details on how to modify this report
template, please see the Report Designer section at the end of this chapter.
The Sample Summary report provides a general overview of a single sample including
major ions, hydrochemical facies (e.g. Na-Cl), calculated hardness, ion balance, ion
ratios, etc. The parameter values are read directly from the Sample Details window for
each sample; this report shows both measured and calculated values.
When you select the Reports from the main menu and then Sample Summary, the
following Sample Summary report window will appear.
The report window for user-defined reports (as shown in the figure above) has a few
more options available at the top and bottom of the report window:
The Scroll arrows are only available when you have a report that contains multiple
pages. The page count shows the current page number, out of the total number of pages
available.
ASample Summary 303

The Zoom (magnifying) button allows you to change the zoom size of the window.
When you press the down arrow beside the magnifying glass, you will see several
window size options. Simply choose the desired zoom size and the preview window
should be automatically refreshed.
The Print button sends the reports for all selected samples to the printer.
The Show fields option is only available if the Report is linked to a printing template
(done using the Report Designer). To enable this option, place a check mark in this
box. You will then see the following dialogue appear in the middle of your display, to
the left of the preview window:
In these fields, you can enter the appropriate descriptive information that should appear
in the template. As the information is entered, the report preview window should be
automatically updated.
The Scroll arrows on the bottom of the report window are only available when only
one sample is selected. They allow you to scroll through the entire dataset.
NOTE: You may generate single-page and multi-page reports. Selecting multiple
samples and generating a Sample Summary report will generate an individual report
for each selected sample, allowing you to scroll through them using the scroll buttons at

the TOP of the report window. Printing the report at this stage will print a report for
ALL selected samples. Alternately, if you generate the Sample Summary report while
only one sample is selected, the report will be created for that samples and you will be
able to scroll through all samples in the project using the green scroll buttons at the
BOTTOM of the report window. Printing the report will produce a printout of this
sample ONLY.
Clicking the [Close] button closes the report.

This report will be edited in Report Designer.
NOTE: When you save user-defined reports, the report template information will not
be saved; only the report contents are saved to a file.
5.9 Thermometers
This report lists the geochemical thermometers and their estimated temperatures which
are calculated using the formulas defined in the Thermometers tab of the Database.
This report may be edited in Report Designer.
5.10 Isotopes
This report lists the concentrations of isotopes 18O and 2H as well as infiltration
temperature and height for 18O which are calculated according to formulas specified in
Calculations tab of the Database. This report may be edited in Report Designer.
5.11 Report Designer

As mentioned earlier in this chapter, AquaChem allows you to create two types of
reports:
The pre-defined (hardwired) reports, and

The user-defined reports
The hardwired reports cannot be modified, nor can their layout be changed. These
reports include: Compare Sample, Mix Samples, Water Quality Standards,
Reliability Check, Compare Duplicates, Rock Source Deduction, Summary
Statistics, and Correlation Matrix.
Thermometers 305
The user-defined reports (ex. Sample Summary) can be modified using the Report
Designer.
Using the Report Designer you may design and customize up to 10 new reports for
your own project needs. The report may include any combination of database
parameters and function (calculation) results. Once a new report has been created, it can
be selected from the Reports menu, below the Isotopes report.
5.11.1 General Features

When you select Report Designer from the Reports menu, the following dialogue will
appear. The Report Designer dialogue is separated into three tabs: Reports, Edit, and
Preview.
Reports
Provides a list of the reports available in the current database template, and general
information on each report (Description, Selected Printing template, report size, and
selected font).
Edit
Provides options for designing the report layout.

Preview
This tab provides you with a preview of the selected report.
You will also find the following buttons in the Report Designer dialogue.
The up-arrow button allows you to change the order of the selected reports
upwards as they appear in the Reports menu (in the main menu).
The down-arrow button allows you to change the order of the selected reports
downwards as they appear in the Reports menu (in the main menu).
The Duplicate button clones the selected report. This allows you to quickly
modify an existing report, without having to create a new one from scratch.
The Add button creates a new report.
The Delete button deletes the selected report.
The [Save] button at the bottom of the dialogue saves the current report
information.
The [Close] button closes the Report Designer dialogue.
In order to quickly learn the functionality of the Report Designer, an example has been
provided below.
5.11.2 Designing a New Report - Example

Before customizing a report you should create a spreadsheet-style layout of this report
using a program such as Excel. Decide what fields you want to use, their placement,
and how wide the cells need to be. This will speed-up the process when using the
Report Designer 307

Report Designer in AquaChem. Below is the layout that will be used for this simple
example report.
To create a new report, follow the steps as described below.
If you have not already done so, load the Report Designer from the Reports menu.
Ensure you are viewing the Reports tab (the first tab).

button to create a new report. A new line will be added below the
Isotopes Report, with the name: #New Report.
#NewReport and enter a name for this new report.
type: Example
<Enter> (on your keyboard)
In the lower half of this dialogue:
type: An Example Report (in the Description field)
none for the Template
type: 20 (the Number of Rows for this report)
type: 5 (the Number of Columns for this report)
button to change the Default Font for this report
Times New Roman / Regular / 10 font size
[OK]
[Save] (in the lower right corner of the dialogue) to save this report.
You can now proceed to add fields to this report.
Edit tab (from the top of the dialogue).
Report Designer 309

This will present you with a blank grid (spreadsheet), containing 20 rows and 5
columns as shown below.
You will see that the rows are numbered and the columns are lettered (similar to
MSExcel) to allow you to quickly locate cell locations in the grid. At this point you
may begin to add values to the cells. You may fill cells with text, database parameters,
or with a function (calculation).
Double-click on the cell in the upper-left corner (Cell A1) and the Cell
dialogue (as shown below) will appear:

This dialogue allows you to control the contents of the selected cell. Cell contents must
be assigned one cell at a time. Below are the options available for each cell:
Type
Click on the button and you may choose from the following cell types:
Text: Enter the desired text for the cell

Sample Description: choose from a list of Sample Description parameters
Station Description: choose from a list of Station Description parameters
Measured/Modeled Value: choose from a list of Measured or Modeled parameter
values.
Ratio: choose two parameters to show as a ratio
Guideline Level1: displays the current guideline level 1 for the specified
parameter
parameter
parameter
Function Value: choose from a list of available calculations
Range Name: select from a list of available Ranges
Thermometers: select from a list of Geothermometers
Span next
This option is useful for headings and titles, where the text may not fit into one cell. If
the cell to the right of the selected cell is empty, you may span several cells into one.
Simply enter a cell number in this field (ex. Span 2 cells).
Alignment
Choose from Left, Center, or Right-Justified.
The three fields described above are common to all data types listed. Below, all data
types are listed along with the descriptions of the other fields that go with them.
Report Designer 311

Text
Text
Enter the text you wish to appear in this cell. Used for captions that do not change (e.g.
Station ID)
Sample Description
Sample Parameter
Use the combo box to select a sample parameter. The value of this cell will change
depending on what sample is loaded into the report.
Station Description
Station Parameter
Use the combo box to select a station parameter. The value of this cell will change as
you move between samples that are assigned to different stations.
Measured/Modeled Parameter
Parameter
Use the combo box to select a measured or a modeled parameter. The cell will reflect
the value of this parameter for the sample that is loaded into the report.
Unit
Use the combo box to select a unit for the parameter (becomes inactive if the chosen
parameter is unitless - e.g. pH).
Format
Use the combo box to select the numeric format for the parameter value.
Ratio
Numerator
Use the combo box to select the parameter to serve as the numerator of the ratio.
Denominator
Use the combo box to select the parameter to serve as the denominator of the ratio.

Units
Use the combo box to select the units for the parameters used as the numerator and the
denominator. The ratio may change depending on the chosen units (e.g. the ratio of the
parameter values in g/l will be different from the ratio of the parameter values in mol/l)
Format
Use the combo box to select the numeric format for the ratio.
Guideline Level 1, 2, and 3

Guideline Level
Use the combo box to select the parameter for which the selected guideline level will be
displayed. The value of the cell will stay the same regardless of the sample loaded into
the report.
Format
Use the combo box to select the format for the cell value.
Function Value
Function
Use the combo box to select a function, the result of which will be displayed in the cell.
The functions are defined in the Calculations tab of the Database.
Unit
Use the combo box to select the unit for the parameters used in the function. The result
of the calculations may be different depending on the units used.
Format
Use the combo box to select the format for the result value.
Range Name
Parameter
The combo box lists the parameters that have the range(s) defined. The cell will display
the name of the range that contains the value of the specified parameter for the current
sample (e.g. Natural aquifer range).
Report Designer 313

Thermometer
Thermometer
Use the combo box to select the thermometer function. The thermometer calculations
are defined in the Thermometers tab of the Database.
Designing a New Report continued

You will now enter a Report Title for cell A1:
Text (from the list beside the Type field)

type: 1 in the Span next ... cells field
Left justify, for the cell alignment
type: General Report (beside the Text field)
[OK]
You should now see an entry under the Edit tab for Cell A1. You may switch to the
Preview tab to see a preview of how the report will appear.
As you can see, the words take up two lines in the cell. To have the words fit on one line
you can span this cell into the adjacent one.

Switch back to the Edit tab
Double-click on the cell A1 to produce the Cell dialogue
type: 2 in the Span the next ... cells
Switch to the Preview tab again. Now it should look similar the picture below (use the
magnifying glass menu to adjust the view size):
The text colors of the cells in the Edit dialogue are representative of the cell types. The
following summary provides a list of what each cell color indicates of the cell type:
Black: Text cells

Green: Sample and Station Description parameters
Blue: Measured and Modeled parameters, and Parameter Ratios
Grey: Function (Calculated) values, Thermometers, and Ranges
Red: Guideline Levels
If you want to change the column widths, simply

drag the column to the desired width in the
spreadsheet. Alternatively, you can select the
column then right-click the highlighted column
and select Set Column Width. Enter the precise
value of the column width in the pop-up
dialogue and press [OK]. Then load the Preview
window to see the refreshed report.
The font for the report may be customized in two places:
In the Reports tab, the Default Font for the entire report is defined; all items on the
report will use this font, size and style.
Report Designer 315

A default font may also be assigned on a per row basis. To do so, select an entire row
and right-mouse click on it and select Font. Select the desired Font from the dialogue
that appears, and click [OK]. This font will be applied to an entire row. This is practical
for assigning fonts to column headings in the report.
You can also insert and delete any selected row, column, or cell by highlighting the
desired element, right-clicking on it, and choosing the appropriate action.
You will now proceed to define the remaining cells in the report, as per the pre-
designed layout:
Cell A3
Select Text from Type field
type: Sample ID
[OK]
Cell A4
type: Sampling Date
[OK]
Cell A5
type: Location
[OK]
Using the same procedure, fill in the remaining text fields as per the layout above, in the
appropriate cell locations:
Cell Text Entry
A7 Major Ions
A9 Ca
A10 Mg

A11 Na
A13 Sum Anions
A14 Ion Balance
A16 Ratio
A18 Na/Cl
B8 mg/l
B16 mg/l
C9 Cl
C10 SO4
C11 HCO3
C13 Sum Cations
D8 mg/l
Click on the Preview tab to see if any caption is too big for its cell. Go back to the Edit
tab and if there were such captions, resize the column they are in so that they only take
up one line. Do not worry if some parameter names (such as SAMPLE_DATE) take
up a lot of space - gauge the length of the value.
Once you are finished you should save the changes that have been made so far.
[Save] in the lower-right corner of the Report Designer dialogue, to save

the report design changes up to this point.
You can now add in the parameter value cells and function values.
Cell B3
Sample Description from the combo box beside cell Type
SAMPLEID from the combo box beside Sample Parameter field
[OK]
Cell B4
Sample Description from the combo box beside cell Type
Select SAMPLE_DATE from the combo box beside Sample Parameter
field
Report Designer 317

[OK]
Cell B5
Station Description from the combo box beside cell Type
Select LOCATION from the combo box beside Station Parameter
[OK]
Notice the color of the cells under the Edit tab in the Report Designer dialogue for
these new cells; green cells indicate that these cells contain Station/Sample
Description parameters.
Cell B9
Measured /Modeled Value from the combo box beside cell Type
Ca from the combo box beside Parameter
mg/l from the Unit field
[OK]
Cell B10
Measured Modeled Value from the combo box beside cell Type
Mg from the combo box beside Parameter
[OK]
Cell B11
Measured Modeled Value from the combo box beside cell Type
Na from the combo box beside Parameter
[OK]
Notice the color of the cells in the Edit dialogue; blue cells indicate that these cells
contain Measured values.

Repeat this step for the remaining ions by choosing the appropriate parameter and
placing this in the cell immediately beside the text cell for that parameter.
Cell Measured Value

D9 Cl
D10 SO4
D11 HCO3
Once you have finished this step, your display should be similar to the one shown
below:
[Save] in the lower-right corner of the Report Designer dialogue to save the
report design changes up to this point.
You will now add function values for the Sum Anions, Sum Cations, and Ion
Balance
Cell B13
Function Value from the combo box beside cell Type
Left Justify from the Alignment field
Report Designer 319

Select Sum of Anions from the combo box beside Function
[OK]
Cell D13
Select Sum of Cations from the combo box beside Function
[OK]
Cell B14
E. N. (Electroneutrality) from the combo box beside Function
[OK]
Notice the color of the cells in the Edit dialogue; grey cells indicate that these cells
contain Function (Calculated) Values. Finally, you will add a Ratio to Cell B18
showing a parameter ratio of Na / Cl.
Cell B18
Select Ratio, from the combo box beside cell Type
Na for the first parameter
Cl for the second (right) parameter
mg/l for the units

[OK]
Notice the color of the cells in the Edit dialogue; blue cells indicate that this cell
contains a Parameter Ratio.
[Save] in the lower-right corner of the report designer dialogue to save all
changes to this report.
Once you have designed the report, click on the Preview tab to see a page preview.
Edit Tab Preview Tab
This concludes the steps required to design a report. Feel free to add new cell values,
functions, parameters, etc. in order to see the full capabilities of the Report Designer.
Once you are finished in the Report Designer, press [Close] to return to the main
window of AquaChem. The newly created Example Report will now be available
under Reports in the AquaChem main menu.
Report Designer 321

6
Tools
The Tools menu provides access to the AquaChem data analysis tools, including
Converters, Calculators, LookUp Tables, and access to the PHREEQC modeling
interface.
The following Calculators and Converters are available:
AquaChem Function
Decay Calculator
Special Conversions
Species Converter
Unit Calculator
Calculate facies
Corrosion & Scaling
Oxygen Solubility
The following QA/QC checks are available:
Reliability Check
Compare Duplicates
Find Duplicates
Highlight Nondetects
Highlight Outliers
Highlight Duplicates
The following LookUp Tables are available:
Degradation Rates
323
PHREEQC Phases
Periodic Table
Links
Organic Compounds
Finally, under the Modeling options you may:
Calculate Saturation Indices and Activities

Calculate pH
Calculate Eh
Alk > HCO3, CO3
Equilibrate with Minerals
Run a PHREEQC (Basic) Simulation
Run a PHREEQC (Advanced) Simulation
6.1 Calculators and Converters
6.1.1 AquaChem Function

This tool allows you to quickly calculate any of the AquaChem built-in functions.
Calculations can be performed without having to add/remove individual functions to
the options of the Sample Details window.
To use this tool, first select a sample from your
Active Samples list. Then select Calculators >
AquaChem Function from the Tools menu, and
a dialogue will appear as shown to the right side.
In this dialogue, you can see a Description of
the function and the function units. By clicking
on the down-arrow key, choose a function and
then Format, and you will see the resulting
value displayed in the Result field.
Use the arrows to move through

the samples.
The calculations can be customized in the Calculations section of the Database
options dialogue under the File menu. In here, you may select which calculations
should appear in the AquaChem functions (calculations) lists.
324 Chapter 6: Tools

6.1.2 Decay Calculator
The Decay Calculator allows you to calculate the concentration of a contaminant at a
particular point in time following a specified rate of decay, or the time to reach a
specified concentration based, again, on that decay rate. AquaChem also allows you to
calculate the decay rate of a chemical based on two or more concentration-time pairs.
Degradation rate of a contaminant is usually given as a "half-life", which is the time
required for the substance to be reduced to half of the initial mass. This tool can be
applied only to organic chemical parameters in your database. The formula for the rate
of decay is as follows:
C0/C1 = e-kt
Where,
t = time
C0 = initial concentration
C1 = concentration after time t
When you access this tool, the following Decay Calculator dialogue will appear. The
components of this dialogue are described below.
Sample
At the top of this dialogue under the Sample field, click on button and then double-
click in Pick a sample list to select a sample for which you would like to run a
Calculators and Converters 325

degradation analysis. Selecting a sample from the sample list copies the concentration
value for the current parameter to the initial concentration field C(t=0).
Parameter
In the Parameter field, click on the button and select the organic parameter you
would like to analyze (please ensure that your sample contains a value for this organic
parameter). Note that the parameter list contains all database parameters, which have a
corresponding record in the Degradation Rates table (available under Tools >
LookUp Tables).
Half-Life
After selecting a parameter, the Half-Life field will be automatically filled in with the
appropriate value. The combo box to the right of the Half-Life field provides options for
the Half-Life environments (Soil, Air, Groundwater, and Surface water) for which
degradation rates are specified in the database. If all rates are known for these
environments the list will contain a high, low, and average half-life values for each
environment. Effects such as dilution, transport or adsorption etc. are not taken into
account with this tool.
AquaChem includes values for 335 organic chemicals. These are taken from the
following Reference:
Howard, P.H. et al., 1991: Handbook of Environmental Degradation Rates, Lewis
Publishers, 775 p.
This tool may also be used as a simple degradation calculator, without selecting
samples or parameters. Simply enter a Half-life value manually, choose your Problem
Type, enter an initial concentration, target concentration or time period and press
Calculate.
AquaChem also allows you to estimate a chemicals half-life based on two or more
time-concentration pairs.
Time Unit
Half-life values in the AquaChem database are saved as hours, however, you may
convert these to days or years by selecting the appropriate Time Unit from the combo
box.
Concentration Unit
Allows you to select the concentration units that will be used in the half-life
calculations.

Problem Type
In the next line, you must specify the Problem Type for the degradation calculator. The
Decay Calculator has three problem types available:
Type 1: Time to reach a specified concentration

Type 2: Concentration after a specified amount of time
Type 3: Estimate half life from given concentration values
NOTE: If problem type 1 is selected, and the current contaminant has an assigned
guideline level in your AquaChem database, a combo box with available guideline
levels will appear to the right of the target concentration field. You have the option to
choose the desired guideline level, and the C1 value will be automatically filled in for
you.
A summary of the required data input is as follows:
Problem Type 1
In Problem Type 1 you can determine the time required for a contaminant to decay to a
specified concentration.
C(t=0): initial concentration
C1: target concentration
Press [Calculate] and the t(C1) (time to reach

target concentration) will be calculated.
Problem Type 2
In Problem Type 2 you can determine the concentration after a specified amount of
time.
C(t=0): initial concentration
t1: target time
Press [Calculate] and the C(t1) (concentration

after a specified time) will be calculated.

This calculator accounts only for degradation effect, using the following equation:
C(t) = C1*e-kt
where,
k = residence time
Problem Type 3
In Problem Type 3 you can estimate half life from given concentration values.
Set the Parameter to Custom
Time: time of sampling
Conc.: concentration at sample
time
Click [Calculate] to calculate the
half-life as the slope of the regression
line through the specified points. For every specified point, the estimated concentration
by means of the linear regression line is displayed to verify the quality of the calculated
values. At the left hand side of the screen, the estimated initial concentration, half-life,
and the regression coefficient are displayed.
You can edit the concentration-time pairs at any time by double-clicking in the cell that
contains the value you wish to edit. To remove the concentration-time pair highlight
any cell in that pair and click the button.
6.1.3 Find Missing Major Ion

If information for one of the major anions or cations (Na, Ca, Mg, Cl, HCO3, SO4) is
missing from a sample, you can use this tool to estimate the concentration of the
missing major ion. The concentration of the missing ion is calculated using the
assumption that the total concentration of cations in meq/l is equal to the sum of anions.
The entire difference of charges is assigned to the missing parameter.
NOTE: This tool is only available when you have a Sample Details window open and
active.
Open a sample, and select Tools > Calculators > Find Missing Major Ion > Na (for the
example shown below).

After you have selected the desired missing parameter, AquaChem will calculate the
missing value and display a confirmation message as shown on the right. Click [Yes] to
accept the calculated value, or click [No] to reject the calculated value.
This tool does not work if more than one of the major cations or anions is missing in the
analysis. In order to calculate the missing values for one of the major ions, each of the
remaining major ions must be present.
If there is an over-abundance of the missing ions charge (e.g. Cl concentration is
missing, the sample has already an anion excess) the following message will be
displayed:
6.1.4 Formula Weight Calculator

This tool allows you to quickly calculate formula weights for a user-specified chemical
formula.
When you access this tool, the Calculate

Formula Weight dialogue will appear.
Simply enter the desired formula, and
press [Calculate].
Note that the Formula is case sensitive;

therefore, ensure that you enter two-letter
elements such as Silicon as Si and not SI. In addition, only one level of parentheses is
taken into account. So, in case of a formula with two levels of parenthesis such as

((XY2)3)3AC, it will not be calculated correctly. In the standard display, simply the
weight of the specified formula is calculated.
When checking the Extended checkbox,
more options become available to
convert different types of concentrations.
This is convenient for converting
PHREEQC results, expressed as mol/kg
into mg/l. To do so, first enter the
formula of the chemical. Then copy the
PHREEQC molality value into the
respective field, check the radio button
and press the calculate button. The radio
button tells the system that this field has
been entered manually, and that all other
concentration fields should be
recalculated based on this value, the
formula weight of the chemical, the
density of the solution and the activity
coefficient. this option may also be used
to convert mg/L concentrations into ppm, provided that the density of the solution is
known.
6.1.5 Volume Concentration Converter

This converter allows you to quickly convert volume concentrations into mass
concentrations for gas species, which are frequently reported in either of the two units.
When you access this tool, the

dialogue will appear. Simply choose
the observed ambient Temperature
(0, 20, or 25oC), enter a Formula for
an organic chemical, and enter the
concentration. You may enter the
concentration in either the ppmV or
the mg/m3 field.
Press [Calculate] and the missing
concentration will be calculated.
In the vapor phase, one ppm by volume (ppmV) is on a volume per volume bases. For
example, one ppmV of Benzene in the air means one part volume of benzene in one
million parts volume of air space. To convert the ppmV into mass concentration units
(mg/m3), the following formula can be used:

1 ppmV = FMW/K
where,
FMW = Formula Weight (g/mol)
K = is a temperature dependant coefficient (molar gas volume).
K= 22.4 l/mol at 0C,
K= 24.05 l/mol at 20C, and
K= 24.5 l/mol at 25C.
Example:
To convert 1ppmV Benzene to mg/m3 at 20oC:

Mass Benzene mg/m3 = 1ppmV Benzene * [ (78 g/mol) / (24.05 l/mol) ]
= 3.24 g/L
= 3.24 mg/m3
NOTE: The formula is case sensitive, therefore, ensure that you enter two-letter
elements such as Silicon as Si and not SI. In addition, only one level of parentheses is
taken into account (i.e. a formula such as ((XY2)3)3AC will not be calculated
correctly).
6.1.6 Special Conversions

This tool provides conversions for numerous non-linear geochemical calculations. You
may convert values from one measurement unit to another for measurement units such
as pe - Eh, Alkalinity - HCO3, and Conductivity (us) - Resistivity (Ohm/cm).
When you access this tool, the Special
Conversions dialogue will appear.
Click on the button and choose a
category from the list, enter the start
value, and any other required variables
(temperature, density), and press
to convert the value.
The available conversion categories include:

Conductivity Resistivity
where,
Cond =1/(Resistivity/1E+6)
Electrical conductivity at a different temperature: Cond(T1) Cond(T2).

It requires you to enter a conversion temperature. The conductivity is always
normalized to a specific temperature which is dependant on the probe. If you want to
enter conductivity data to your database, and the temperature for the probe is different
(e.g. 25C) from the one in the database (20C) then the data has to be converted before
being adding to the database.
This calculation is done in two steps:
First, calculate the conductivity at standard temperature,
Second, calculate the conductivity at the specified temperature (Temp2).
Examples:
Conductivity
Cond(25) = Cond(Temp1) / (1 + 0.0198 * (Temp1 - 25))
Cond(Temp2) = Cond(25) * (1 + 0.0198 * (Temp2 - 25))
Redox potential
pe Eh
It requires you to enter an observation temperature.
pe(Eh): pe = Eh * F / 2.303 / R / T
Eh(pe): Eh = pe * 2.303 * RT / F
where,
R = 8.314 (Gas constant)
F = 96485 (Faraday constant)
Reference: C.A.J. Appelo, 1996: Geochemistry, Groundwater and Pollution, Balkema
Roterdam, p. 246.

Alkalinity calculations
Convert between:
mg/L HCO3,
meq/L,
Alkalinity (f*), where * means French degrees,
Alkalinity (g*), where * means German degrees
mg/L CaCO3.
Reference: John D. Hem. Study and Interpretation of the Chemical Characteristics of
Natural Water, USGS Water supply paper 2254, p. 158.
Other conversions
ppm mg/L: Requires you to enter a density.
mg/L = ppm / Density
mg/L ppm: Requires you to enter a density
ppm = mg/L * Density
6.1.7 Species Converter

This tool allows you to convert any
aqueous species into a different form.
When you access this tool, the Species
Converter dialogue will appear as
shown below:
Select a Master Element

(Parameter) in which you are interested (common examples include nitrogen,
phosphorus, silica, etc.).
Type in a Source Species.
Type in a Target Species.
Enter a concentration of the source species in the lower left corner of the
dialogue.
The Conversion Factor is calculated based on the formula weights of the two
species: the Target species divided by the Source Species.

Press [Calculate] and the concentration for the target species will be calculated.
This tool is practical for expressing a measured amount of a parameter as different
aqueous species when expressed in mg/L. For example, you may receive your Silica
results as mg/L Si, and your database requires mg/L SiO2 or H2SiO3. For this you need
to calculate the amount of SiO2 that holds the same amount of Silica as given in the lab
analysis. Nitrogen species such as nitrate and nitrite may are commonly expressed as N
or as their actual formula (NO3 or NO3) and constitute another good example where
the above calculation may be useful.
The data entered in the Species Converter dialogue (shown above) depicts an example
for converting Si species.
NOTE: The Formula is case sensitive; therefore, ensure that you enter two-letter
elements such as Silicon as Si and not SI. In addition, only one level of brackets is
taken into account (i.e. a formula such as ((XY2)3)3AC will not be calculated
correctly).
6.1.8 Unit Calculator

This tool performs basic unit conversions for length, time, volume, density, mass, etc.
When you access this tool, the Unit Calculator dialogue will appear as shown below.
Click on the button and select the desired category from the combo box at the top of
the dialogue, enter the value and units in the fields below, and the new value will be
automatically calculated.
In addition, you can modify the existing conversion factors, or create new ones. Press
the [Options] button, and the following dialogue will be loaded.

Select the Unit Type from the combo list (at the top), or press the button to load a
list of available unit types, and options to create a new unit type. The list below will
now show all conversions available for this unit type, and the conversion factor
associated with each. You may enter or edit all factors, or create new conversions using
the button. Then enter the appropriate conversion type and factor for this new
conversion.
Once you are finished, press [Save] to save any changes you made to the conversions.
Press [Close] to return to the Unit Calculator tool.
6.1.9 Calculate facies

This command calculates the Watertype (water facies) expression for all highlighted
samples. The following dialogue allows you to chose the algorithm to be used in the
calculation and the field where the calculated value will be placed:
The Mode lets the user select whether he wants to use the long facies name, which is
based on the ions that contribute more than 10% (e.g. Ca-Mg-Cl-SO4), or the short
mode, listing just the most frequent anion and cation.

The Fill calculated watertypes into field combo box allows you to specify the target
field where the value should be stored. Every sample must contain a field which
contains the watertype and which is automatically recalculated if any changes to
chemical concentrations occur, however the user may specify a second field, holding
the water type in short notation. This can be useful when creating symbols based on
watertypes. To implement this, use he Calculate facies command and select the Short
version in the Mode combo box. Then, specify a field other than the official water
facies field (where you want to keep the more precise long notation). Next, go to
Symbols and Lines dialogue and create a new symbol group called Water type. Use
the automatic function based on the short waterype field to create a new symbol for
every distinct value of water facies (Ca-HCO3, Ca-SO4, Na-Cl et.c)
In most cases the procedure of calculating the long water facies is not necessary since
the facies expression is calculated automatically when importing data or when entering
or modifying data in the Sample Details window.
However, in some cases the chemical composition of a sample might change without
having this change reflected by the water facies. For example, the facies expression is
not updated for all samples entered or modified in the Table View. Additionally there
are a few commands allowing to change the chemistry of a sample without passing by
the sample screen, such as using the Replace/Multiply function, marking extreme
values as outliers using the Outlier Tests, or calculating the HCO3 and CO3
concentrations from the measured alkalinity. For these cases, the water facies may be
synchronized manually with the chemical composition using the Calculate facies
command.
As outlined in section 3.11, recalculation of the water facies expression may be
necessary, after modifying the way for calculating the water facies expression.
6.1.10 Corrosion & Scaling

Corrosion and scaling of well equipment count among the most common concerns in
water management. Various methods have been developed to predict the tendency of
the ground or surface water to precipitate minerals or to corrode metal pipes. The most
commonly used method is the Langelier Saturation Index LSI. The Ryznar Stability
Index RSI is closely related to the LSI. Both indexes are based on the following
parameters: Temperature, pH, TDS, alkalinity and calcium. Various ranges and
associated risks of scaling or corrosion have been suggested and AquaChem follows the
ranges outlined below in table 1 and 2. Ranges and comments associated with the
ranges may be changed in the File>Database>Ranges section.

Table 1: Ryznar stability index
Value Interpretation
<5 Heavy scaling

5-6 Mild scaling
6-7 Little scale or corrosion
7 - 7.5 Corrosion significant
7.5 - 9 Heavy Corrosion
>9 Corrosion intolerable
Table 2: Langelier Saturation Index
Value Interpretation
<-2 Serious corrosion, CaCO3 dissolution

-0.5 - -2 Slightly corrosive but non-scale forming
-0.5 - 0.5 Balanced but pitting corrosion possible
0.5 - 2 Slightly scale forming and corrosive
>2 Scale forming but non corrosive
LSI and RSI are empirical methods based on a limited number of parameters and taking
in account the precipitation of calcite only. They are useful in that they can be easily
calculated and interpreted by means of tables such as table 1 and 2 and cover the most
common scaling thread (calcite). However we suggest using the scaling and corrosion
calculator only for a preliminary overview and base corrosion and scaling predictions
on a PHREEQC simulation. PHREEQC will provide more reliable results in that it is
based on a thermodynamic dataset and includes more corrosion/scaling relevant
minerals and parameters such as Eh, Mn, Fe, iron hydroxides, etc.

If you want to calculate the corrosion and
scaling indexes of a sample in the database,
select the sample first, then select
Tools>Calculators>Corrosion and Scaling
menu command. The calculator will display
as shown, and will be initialized with the
values for this sample. If you launch the
calculator without selecting a sample first,
then the screen will open with empty fields
which you must fill. When the fields are
ready, press the [Calculate] button. You may
test how the LSI and RSI react to changes of
one or several parameter (e.g. for rising
temperature) by changing the field values.
Note that for if the calculator has been
initialized from a existing database sample
and the Calcite saturation index has been
calculated. This value will be displayed at the
bottom of the screen, which may help to
interpret the RSI and LSI. If there is a major
discrepancy between the empirical indices and the modeled saturation index, you
should proceed with a PHREEQC simulation on this sample. The PHREEQC Calcite
saturation index value reflects the sample stored in the database. The comparison of
calcite scaling indices such as Langelier and Ryznar to the PHREEQC saturation
indices should only be verified as long as the original input parameters (temperature,
alkalinity, calcium etc.) have not been changed. Once these values are modified, the
corrosion and scaling indices will be recalculated based on the new input whereas the
PHREEQC saturation index will still be based on the initial conditions.
6.1.11 Oxygen Solubility

This function allows you to calculate the
oxygen solubility of a given sample as a
function of elevation and temperature.
It is accessed from the main menu via Tools >
Calculators > Oxygen Solubility

Dissolved oxygen saturation values are calculated using the American Society of Civil
Engineers formula (American Society of Civil Engineering Committee on Sanitary
Engineering Research, 1960):
DOsat = 14.652 - 0.41022T + 0.00799107T2 - 0.000077774T3

where DOsat = dissolved oxygen saturation concentration, mg/L
T = water temperature, degrees Celsius
This formula represents saturation values for distilled water at sea level pressure. The
Dissolved oxygen saturation consecrations generated by the formula must be corrected
for elevation above mean sea level due to differences in air pressure, as well as
differences cause by air temperature changes. The correction factor is calculated by the
Oxygen Solubility Calculator using the following:
f = 2116.8 - (0.08 - 0.000115A)E
2116.8
Reference: Lin, S., 2001: Water and wastewater calculations manual. McGraw-Hill,
New York. pp. 6-8.
6.2 QA/QC
6.2.1 Reliability Check

This Reliability Check report helps you confirm the validity of the measured sample
data. When you select this report, the following Reliability Check window will appear:
This report provides a number of checks which can lend insight as to the reliability of
the water sample analysis. If the analysis value passes the test, then a Pass will be
displayed in the Result column; if not, then a Fail will be displayed. Each analysis is
explained in the table below:
QA/QC 339
Available Tests in the Reliability Check Report
Test Attention Comments
Value
Balance (C-A)/(C+A)*100 <5% The solution must be electrically neutral or
within 5 : sum of cations = sum of anions.
TDS: [(Entered-calculated)/Entered]*100 <5% Calculated TDS = sum ions (mg/L) + SiO2 must
be similar to measured dry residue.
TDS: [(Entered -TDS180o calculated)/ <5% Calculated TDS = sum ions (mg/L) + SiO2 -
Entered]*100 0.5082 * bicarbonate. Must be similar to
measured dry residue at 180.
TDS Entered/Conductivity 0.55 < x < 0.75 There is a linear relationship between TDS and
conductivity within a range of 0.55 to 0.75.
Conductivity/Sum MEQ Cations 90 < x < 110 There is a linear relationship between
conductivity and Sum of Cations within a range
of 90 - 110.
K+/[Na++ K+ ] meq/l <20% Na >>K
Mg++/[Ca++ + Mg++] meq/l <40% Mg is mainly provided by the dissolution of

dolomite resulting in a Ca/Mg ratio of 1:1.
However calcium has various additional sources
such as the dissolution of gypsum or carbonate.
Ca++/[Ca+++SO4--) >50% Most SO4 concentration can be attributed to the

dissolution of gypsum. Therefore the Ca/SO4
ratio must be 1:1 or lower, if some Ca is also
provided by the dissolution of carbonate.
Na+/(Na+ +Cl-) >50% Chloride is mainly provided by the dissolution

of Halite (NaCl). Therefore the ratio Na/Cl is 1
or higher, if some Sodium is added to the
solution by the solution of silicates or by ion
exchange.
SI Calcite <0.2 In a normal groundwater, the saturation index of

rock forming and reactive minerals may be
assumed to be close to 0 (saturation) or below.
Any supersaturation, indicated by SI>0, will be
rapidly compensated by the precipitation of the
respective mineral. A significant calculated
supersaturation of calcite normally indicates an
error in pH measurement or postsampling
addition of calcium due to dissolution of
carbonate particles in the sampling vessel.

Available Tests in the Reliability Check Report
Test for results > solubility The solubility of a chemical parameter may be
defined in the database dialogue. If a measured
result exceeds the theoretical solubility, the
respective concentration should be checked
Test for results outside natural occurrence range The natural occurrence range of a chemical
parameter may be defined in the database screen
using the range dialogue. If a measured result
exceeds the defined range, the respective
concentration should be checked
NOTE: Some attention values are displayed as acceptable ranges. This means that
the Analysis value must be within this range. The analysis (calculated) values can be
positive or negative. If the analysis values are outside this range (either positively or
negatively) then the value will not pass this check, and the report will display a
Fail, indicating that the sample did not pass this analysis check.
If the calculated values are not within the attention values (i.e. the Result is Fail), then
this does not necessarily signify an error; it does mean however that there should be an
explanation for the value. For example, if Na/Cl< 1 then the explanation could be that
some Na has been removed from the solution by Na > Ca exchange: this should be
confirmed by a suitable aquifer geology (exchange friendly minerals such as Ca-rich
clay). A ratio of Ca/SO4 < 1 can be explained by the dissolution of ferrous minerals
such as pyrite. This effect is often observed in mine tailings. However, normal
groundwater samples should fulfill all the criteria mentioned above.
The scroll arrows in the lower right corner of the Reliability Check window can be
used to produce a report for other samples in your database.
For more details please see the reference below:
Hounslow, A.W. 1995. Water Quality Data Analysis and Interpretation. CRC Press
LLC. p.75.
6.2.2 Compare Duplicates

Field duplicates are a common quality control method for water quality data. A field
duplicate is a duplicate sample, collected by the same team or by another sampler or
team at the same place at the same time. It is used to estimate sampling and laboratory
analysis precision. AquaChem allows two ways of comparing duplicates as shown in
the dialogue below:
QA/QC 341
Mode Two samples, all parameters will compare all measured parameters in both
samples. For this, you need to select the two samples to be compared. If these samples
are properly marked as duplicates, using the same Duplicate_ID value, then the second
duplicate is detected automatically after selecting the first sample.
Mode Multiple samples, one parameter compares all available duplicates within the
active samples in respect to the specified parameter.
NOTE: In this version you can only compare 2 samples with the same Duplicate_ID. If
you have more than two samples with the same Duplicate_ID, the Multiple samples,
one parameter report will compare those samples in pairs, but will not cross-compare.
For both types of comparison, the measured results, the mean, the difference, and the
normalized difference percentage are reported.
Below is the resulting report window:

6.2.3 Find Duplicates
The Find Duplicates utility allows you to find and remove duplicate samples or
stations:
Simply choose a parameter from the list of available parameters by placing a check
mark in the appropriate box (only Sample Description and Station Description
parameters are available) or to select all parameters, place a checkmark beside Match
all parameters. Then click the [Find] button.
AquaChem will then run a query on your database and locate all samples for which the
values of the specified parameters are identical. Common parameters for this utility are
site and date.
The results will then be shown in the lower half of this dialogue. Simply select on the
samples you want to remove and press the button to permanently remove these
samples from your project database.
6.2.4 Highlight Nondetects

Selecting this option will load the following dialogue:
QA/QC 343
Selecting the appropriate parameter and clicking [OK] will highlight all samples that
have non-detect value for that parameter.
6.2.5 Highlight Outliers

Selecting this option will load the following dialogue:
Selecting the appropriate parameter and clicking [OK] will highlight all samples that
have that parameter marked as an outlier.
6.2.6 Highlight Duplicates

Selecting this option will highlight all samples that have a Duplicate_ID value entered.
The Duplicate_ID is entered in the top portion of the Sample Details window.
6.3 LookUp Tables

The Look-Up Tables menu displays the available AquaChem tables containing useful
hydrochemical information. Look-Up tables allow you to store and retrieve any useful
information from within the AquaChem environment. The tables are created using MS
Access, and are saved in the Aquachem.mdb database. These new tables can then be
displayed and searched in Aquachem.
NOTE: You need the MS Access environment in order to create or import tables you
want to make accessible in this way. AquaChem only allows you to visualize, search
and edit the data.

The first three tables are used by AquaChem for internal calculations, and can not be
modified or removed.
Degradation Rates
PHREEQC Phases
Periodic Table
Water Standards
Time Series
The remaining three tables are examples of user-defined tables:
Links
Organic Compounds
These tables can be removed by selecting File from the main menu and then
Database\Lookup Tables dialogue. These tables are used for lookup purposes and are
read-only. You may create up to ten user-defined tables. All other tables may be
defined, provided you have MS Access2000 development environment.
The Demo database includes two example Look Up Tables, which are meant for
demonstration purposes only and do not represent a complete dataset. They provide an
example of useful data which can be used in an AquaChem project. You may create
your own tables which may be used for a specific study, and bring these tables into
AquaChem.
For more details on creating user-specified LookUp tables in AquaChem, please refer
to the Lookup Tables in Chapter 3.
6.3.1 Degradation Rates

This table provides a list of Degradation Rates for organic compounds. Half-life
values are available for various phases (Soil, Air, Surface water, and Groundwater). All
half-life values are displayed in hours. The data from this table is used for the Decay
Calculator. These degradation rates are from the following reference:
Howard, P.H. et. al. 1991. Handbook of Environmental Degradation Rates, Lewis
Publishers, 775 p.
6.3.2 PHREEQC Phases

The minerals list is read from the PHREEQC thermodynamic database file. If no valid
thermodynamic database is specified, the List of Minerals will be empty. This table
displays PHREEQC phase names, formula, and molecular weights.
LookUp Tables 345

6.3.3 Periodic Table
This table provides information for all elements in the Periodic Table. This includes:
Name, Formula, Mass, Valence, CAS #, and Group Name.
6.3.4 Water Standards

This table contains all of the water quality standards and guidelines defined in the
project database. Use the comboboxes located at the top of the window to show specific
guidelines, levels and parameters.
6.3.5 Time Series

This table contains all imported time series data. Use the combo box at the top to select
the desired time series to show in the table below. You may add and delete records from
the table using the Add and Delete button, located in the bottom-left corner of
the dialog.

6.3.6 Links
This table contains links to several commonly used websites such as IUPAC Homepage
and the PHREEQC Homepage. When double clicking the URL field, the respective
web address will be opened in your browser or in case where this field contains a file
name, the file is opened with its respective application (E.g. MS Excel or MS Word).
This table is therefore well suited to created your list of favorites within AquaChem in
order to access quickly often used resources on the internet, your local network or you
local machine.
6.3.7 Organic Compounds

This table includes details on organic compounds. This includes: Name, CAS#,
Formula, Specific Gravity, Solubility, K, Vapor Pressure, and HR.
6.3.8 Preservation Methods

This table lists some common sample preservation techniques.
6.4 Modeling
The Modeling option under the Tools menu provides links to the PHREEQC
geochemical modeling utilities.
PHREEQC provides six options for geochemical calculations:
Option 1: Calculation of the aqueous equilibrium (activities and saturation indices)
based on a sample analysis
Option 2: Calculate pH based on a sample analysis
Option 3: Calculate Eh based on a sample analysis
Option 4: Calculate bicarbonate and carbonate concentration based on the measured
total alkalinity and pH
Option 5: Equilibrate with minerals present in the sample
Option 6: Basic forward modeling, such as mixing samples, adding minerals or
chemicals to a solution, or raising temperature
Option 7: Advanced modeling such as transport calculations, inverse modeling, etc.
Option 1: Calculate Saturation Indices and Activities

AquaChem allows you to quickly calculate saturation indices and activities for the
modeled parameters listed in your database; the results are automatically saved back to
your database, provided that the fields exist in the database. For example, to read back
Modeling 347
the calcite saturation index calculation, you need a field SI_Calcite specified in the
Database Options, Modeled Parameters section.
Option 2: Calculate pH
AquaChem allows you to use PHREEQC to calculate a pH value for your sample. This
can be used in an instance where you do not have a pH value for your sample, or you
would like to compare to a theoretical pH if the sample was exactly in equilibrium with
a specified carbonate mineral (e.g. calcite or dolomite).
Option 3: Calculate Eh
AquaChem allows you to use PHREEQC to calculate the Eh value for your sample.
The calculation is based on the available redox couples for the selected sample. The
sample must include concentrations for at least 1 redox couple, e.g. Fe2+/Fe3+, Mn2+/
Mn3+, etc.
Option 4: Alk > HCO3, CO3

Aquachem allows you to calculate the concentrations of the carbonate species HCO3-,
CO32- as well as OH- (if defined as a parameter in AquaChem) based on the alkalinity
measurement. Note that this option is only active, if Measured Alkalinity has been
matched to a database parameter in the File > Database Aliases dialogue.
Option 5: Equilibrate with Minerals

This option allows you to simulate how much mineral would dissolve or precipitate, if a
given solution was brought into equilibrium with one or several minerals. You may
change the temperature to simulate heating or cooling of the solution and you may also
simulate evaporation. The following examples illustrate two classic applications:
Calcite saturated water is pumped and its temperature raises from 12 to 25
degrees in the piping system. How much precipitated calcite can be expected if
equilibrium is maintained?
An initial solution evaporates in a pond. How much gypsum precipitates if the
residual water is one tenth of the original volume?
Option 6: PHREEQC (Basic)

AquaChem also allows you to do basic modeling with the PHREEQC interface
included with AquaChem. To do so, you must use the PHREEQC (Basic) option. This
option allows you to create input files, and run simulations which include basic forward
modeling, such as mixing samples, adding minerals or chemicals to a solution, etc.
PHREEQC input files may contain samples from your AquaChem database or a Pure
Water solutions. Before creating a PHREEQC Input file, it is recommended that you
have some basic knowledge about PHREEQC. For more details, please refer to the
PHREEQC Users manual which is included with your AquaChem installation.

Option 7: PHREEQC (Advanced)
For a more advanced simulation, AquaChem provides links to the two versions of
PHREEQC which are distributed by the USGS: PHREEQC-I and PHREEQC for
Windows. These versions offer the full features of PHREEQC, including transport,
inverse modeling, and kinetics. In order to do advanced modeling, and exploit all the
features of PHREEQC, it is encouraged that you use one of these versions of
PHREEQC.
You may link either one of the mentioned programs to AquaChem in the File >
Preferences and launch this program through the Tools > Modeling > PHREEQC
(Advanced) menu option. When this program is launched, an input file will be created
automatically, and will contain any selected sample(s) from your AquaChem active
samples list.
6.4.1 Calculate Saturation Indices and Activities

When you select this item from the Tools > Modeling menu, PHREEQC will run for
each selected sample, and calculate saturation indices and activities for all modeled
parameters which are defined in the current database structure. The results of the
simulation will be automatically written back to the database for each selected sample,
provided that the fields exist in the database. For example, to read back the calcite
saturation index calculation, you need a field SI_Calcite specified in the Database
Options, Modeled Parameters section.
If you would like to calculate Saturation Indices (SI) or activities for one sample in
your database, simply load the appropriate Sample Details window, then click on the
Modeled Parameters tab. Once you have done this, click on the button,
which is located in the lower left corner of this window (as circled below):
Modeling 349
PHREEQC will then run in the background, and the modeled results will be saved
automatically back to your database. There is no need to create and define input files.
If you would like to quickly calculate Saturation Indices (SI) or activities for multiple
samples in your database, then you should use the Calculate Sat. Indices and
Activities menu option.
To add additional modeled parameters to your database structure, you must load the
Database options, under File > Database > Parameters. Then, select the Modeled
Parameters from the combo box, and add the desired Saturation Indices and Activities
to your database (as shown in the dialogue below).

An example of how to Calculate Saturation Indices and Activities is provided
below:
Example
To model a sample from the Demo.AQC database:
Select any sample from your Active Samples List.
Calculate Saturation Indices and Activities from the Tools > Modeling
menu.
You will then see a PHREEQC DOS window run in the background. Once this is
finished, load the Sample Details window for this sample, then
Modeled Parameters tab
In this window, you will see the modeled values for the available parameters. An
example is shown in the figure below:
Modeling 351
You may now do further processing and analysis with these parameter values, such as
plotting, reporting, and querying.
Note: In addition to using the Tools > Modeling > Calculate Sat. Indices option, you
can also use the Tools > Modeling > PHREEQC Basic option to calculate saturation
indices for multiple samples. From the PHREEQC Basic window, click on the
Solutions branch of the tree (left side), then select the samples of interest and ADD
them to your solutions list using the "Green Plus button". Then, click on the Simulation
branch of the tree (left side), and click the Selected Output tab. Choose the equilibrium
phases (minerals) you are interested in, then RUN the PHREEQC program. Once the
run is finished, click on the Spreadsheet Tab, and you can find the Saturation Indices.
These can be saved from PHREEQC basic, or simply Copied and Pasted into another
program
6.4.2 Calculate pH
This tool can be used to estimate a missing pH value for an individual sample. The pH
is calculated, based on the assumption that the groundwater comes from a carbonaceous
aquifer and is in equilibrium with calcite. Usually a saturation index (SI) of 0 is thus
specified. If a different SI is known to be typical for samples in the region, a different
value can be specified.
Alternately, if a pH value was measured, and again the groundwater is assumed to be in
close equilibrium with calcite, this tool can be used to validate the measured pH value.
If the estimated theoretical pH is close to the measured pH, the pH measurement is
probably true.

An example is provided below.
Example
To model the pH for a sample from the Demo.AQC database:
Select any sample from your Active Samples List.
Calculate pH from the Tools > Modeling menu.
You will then see the following dialogue:
The Sample and Measured pH will be filled in automatically.

Select a Mineral from the combo box, usually calcite or dolomite.
Enter a value for the Saturation Index for this Mineral. This may be from
a previous simulation, or other known values.
[Calculate]
You will then see a PHREEQC DOS window run in the background. Once this is
finished, a calculated pH value will appear in the Result field.
To accept this calculated pH value,
[Save]
Otherwise,
[Close] to return to the main window.
6.4.3 Calculate Eh
In some cases, it may be very difficult to obtain meaningful Eh values by direct
measurements. Several authors have recommended to calculate the Eh by means of the
Modeling 353
redox speciation with the Nernst Equation. Each Redox couple, e.g. Fe2+/Fe3+, Mn2+/
Mn3+ gives an individual Eh value, which in cases of equilibrium conditions, should be
reasonable. The Calculate Eh menu item launches PHREEQC to search the selected
sample for available redox couples and to calculate pe and Eh values for each couple. A
sample of the dialog is shown below:
The calculated Eh value may be compared to your measured Eh value.

In order to use this modeling utility, you must have data entered for a minimum of 1
redox couple (ex. Fe2+ / Fe3+), in the sample details window, Measured parameters
tab.
6.4.4 Equilibrate with Minerals

This option allows you to evaporate a solution while staying in equilibrium with one or
several minerals.
For additional information on this option please see Modeling on page 347 and
Equilibrate with Minerals on page 133.
When this option is selected, the following dialog will load:

This dialog consists of three tabs: Sample, Minerals and Results. Each is described
below.
Sample
Sample information is shown in the top grid, i.e., station, sample date, sample_id etc.
and its corresponding parameter information is shown below, in the left grid. In the
adjacent right grid, you can enter values for Evaporate (%), Pumprate (m3/h) and
Duration (days).
If the evaporation value is 0, the calculator will predict the mass of the precipitated
minerals, based on the pumping rate and duration.
Minerals
This tab allows you to specify the minerals to equilibrate the solution with.
Simply click the green button to add a new record in the minerals table. Click in the
mineral field (highlighted in the image above) and then select the desired mineral from
the combobox.
Click the [Calculate] button to generated the output values. These can be viewed in the
Results tab.
Modeling 355
Results
This tab displays the output results which include the chemistry of the remaining
sample as well as the amount of mineral that was precipitated or dissolved (Prec/Diss).
If a pumping rate and duration was specified in the Sample tab, the results are also
expressed as total prec/diss during the pumping interval.
If you specified multiple minerals in the Mineral tab, you can recalculate the output
with respect to different mineral by selecting the mineral from the Mineral combobox
and clicking [Calculate].
6.4.5 PHREEQC (Basic)

This option loads the PHREEQC (Basic) Input file dialogue as shown below.

This graphical environment facilitates rapid development of simple PHREEQC
simulations. Only the basic features of PHREEQC are supported; to take advantage of
the more advanced features (Inverse Modeling, Transport, and Kinetics), you may
utilize one of the USGSs PHREEQC versions, as explained below.
AquaChem provides direct access to your AquaChem project database samples for
selecting solutions and building the input files. New solutions can be easily defined as
needed, or existing solutions from previous simulations can be conveniently selected.
AquaChem also supports the use of flexible units for the various chemicals in solution.
Several simulations can be defined in one input file and processed in a single run.
Reactions such as heating, evaporating, dissolving, or precipitating minerals can be
conveniently simulated in step wise simulations, with all model parameters calculated
for each step.
Once the PHREEQC input files have been prepared, the simulation can be launched
directly from AquaChem. When the PHREEQC simulation is completed, you can copy
the results from the spreadsheet view, and paste these into the Sample Details window
for each individual sample. This will allow you to do further processing and analysis,
such as plotting, reporting, and querying.
NOTE: Before using PHREEQC, you must ensure that you have defined the location
of the PHREEQC.exe (executable), and PHREEQC.dat files. This can be done in the
PHREEQC Preferences dialogue, available in the File menu.
For more details on designing a PHREEQC input file, please refer to Chapter 7:
Geochemical Modeling with PHREEQC (Basic).
6.4.6 PHREEQC (Advanced)

This option allows you to run advanced PHREEQC simulations, using either
PHREEQC-Interactive or PHREEQC for Windows. The PHREEQC version that is
loaded will be dependent upon the .exe file which is specifed in the Preferences
dialogue, as shown below:
Modeling 357
In the third line under Files and Folders, you will see a field where you can specify the
location of the PHREEQC executable file. If you are using PHREEQC-I, the file is
called phreeqci.exe. If you are using PHREEQC for Windows, the file is called
phreeqc.exe. Please point this to the appropriate folder on your system where the
respective installation resides.
PHREEQC-Interactive
When you select the PHREEQC (Advanced) option from the Tools > Modeling menu,
this will load the USGSs PHREEQC- Interactive Windows Interface, provided that this
component was successfully installed during your AquaChem installation. An example
of the PHREEQC-I window is shown below:
You may select individual or multiple samples in your active samples list. Any
sample(s) which is (are) selected will be used as initial solution(s) when you load the
PHREEQC-I program. You may then use the full features that PHREEQC-I has to offer.
Once a PHREEQC-I simulation is completed, you must manually insert the results back
into AquaChem by copy-and-paste, or by manually typing in the values.
NOTE: Before using PHREEQC-I, you must ensure that you have defined the location
of the PHREEQCI.exe (executable). This can be done in the Preferences>PHREEQC
dialogue, available in the File menu. If you did not install PHREEQC during your
AquaChem installation, you may install this using the installation files located in the

PHREEQC folder of your AquaChem CD-ROM. The installation file is named:
Phreeqc-2.12.1-669.exe.
For more details on PHREEQC-I, please refer to the users manual manual.pdf which
can be found in the Doc folder, in your PHREEQC-I installation directory. Or, you
may access the PHREEQC-I On-Line help, from within PHREEQC-I (in the Help
menu).
PHREEQC for Windows
PHREEQC for Windows is a 32-bit Windows version of the geochemical model
PHREEQC. PHREEQC for Windows contains the full functionality of PHREEQC v.2.
The input files for the program are backward compatible with the normal version of
PHREEQC. This means that you can use any file created with the normal version in
PHREEQC for Windows. However, some options that are available in PHREEQC for
Windows are not available in the standard version. The PHREEQC for Windows is
developed by Vincent E.A. Post.
PHREEQC for Windows is not included with the AquaChem installation. If you would
like to install this program, you may use the installation files which can be found on
your AquaChem CD-ROM, in the PHREEQC folder. The installation file is named
psetup21204.exe. PHREEQC for Windows is a public domain product, and may be
downloaded from the web site below:
http://www.geo.vu.nl/users/posv/phreeqc/index.html
Once you have installed PHREEQC for Windows, you must define the location of the
PHREEQC.exe (executable), in the PHREEQC Preferences dialogue, available in the
File menu. Then, this executable will be launched when you select PHREEQC
(Advanced) from the Tools > Modeling menu option.
An example of the input window for PHREEQC for Windows is shown below:
Modeling 359
Similar to the PHREEQC-I, any sample(s) which is (are) selected in your active list will
be used as initial solutions when you load the PHREEQC for Windows program. You
may select individual or multiple samples in your active samples list. You may then use
the full features that PHREEQC for Windows has to offer. Once a simulation is
completed, you must manually insert the results back into AquaChem by copy-and-
paste, or by manually typing in the values.
For more details on PHREEQC for Windows, please refer to the users manual
ManualW.pdf, which can be found in your PHREEQC for Windows installation
folder. Or, you may access the On-Line help, from within PHREEQC for Windows (in
the Help menu).
6.4.7 Generate PHT3D Input

AquaChem v.5.1 can produce PHT3D input files for use with PHT3D in Visual
MODFLOW versions 4.2 or higher.
Visual MODFLOW v.4.2 incorporates the reactive multi-component engine PHT3D.
PHT3D couples the transport simulator MT3DMS and the geochemical package
PHREEQC-2. Through the flexible, generic nature of PHREEQC-2, PHT3D can

handle a broad range of equilibrium and kinetic reactive processes, including aqueous
complexation, mineral precipitation/dissolution and (multi-site) ion exchange. In the
current version 4.2, Visual MODFLOW data entry is based on the same user interface
used for the transport engines such as MT3DMS and RT3D. This has the following
drawbacks: typically when using PHT3D, your model will be comprised of many more
species than was the case with the former transport engines. Also, PHT3D only accepts
special units, and solutions require special conditions such as perfect ion balance, total
inorganic carbon entry instead of alkalinity, etc. Therefore laboratory results have to be
transformed before the data may be used in PHT3D. To facilitate an efficient workflow,
Visual MODFLOW includes an import feature, which allows the user to import
solutions, minerals, gas composition and exchanger composition into a selected set of
cells. AquaChem, in turn, allows for export of the information stored in its database
into the format that can be imported into Visual MODFLOW.
Typically a PHT3D model is comprised of the following elements:
initial composition of water in the aquifer
composition of inflowing, infiltrating or injected water
properties of the aquifer: mineralogical composition, amount and initial
composition of exchanger places and gas composition
The operations described below are required to transform laboratory results into
PHT3D ready input.
Solutions
All units must be expressed in mol/l, plus there must be a perfect ion balance between
anions and cations. This is achieved by first running a PHREEQC simulation and
allowing an automatic charge adjustment, typically on an element which is sufficiently
abundant to achieve a balance and which is not considered important for the type of
reactions studied through this model. In many cases chloride is a good candidate.
Further, PHT3D requires total inorganic carbon as input as opposed to alkalinity which
is usually reported in lab results. Again, this requires that the original solution is run
and total inorganic carbon is read back from the simulation output file.
Minerals
Typically, the laboratory results are provided in ppm or percentage mineral related to
1kg of aquifer material. PHT3D requires the number of mols of mineral related to the
mass of aquifer material in contact with 1 liter of pore water. This requires knowledge
about the porosity and density of the aquifer material. For example, an aquifer having
porosity of 20% and density of 2.7 g/cm3 will have a volume of 4 liter of rock around
every liter of pore water resulting in a mass of 10.8 kg of rock material. If this rock
comprises 10% of calcite, the mols of calcite is calculated as 10.8 * 0.1 * FMW(calcite,
0.1 kg) 10.08 mols. This calculation needs to be repeated for each mineral.
Modeling 361
Exchangers
PHT3D requires the amount of exchange places and the initial occupation of these
places with various available ions, e.g. NaX, CaX2, MgX2, KX, etc. As in the previous
case, the concentrations refer to 1 liter of pore water, though in reality, these values are
rarely available. Values provided by the laboratory normally include the CEC (cation
exchange capacity, which may be transformed into exchange places per liter of pore
water in a similar way as discussed for the minerals. More often, the CEC itself has to
be estimated based on the amount and type of clay minerals and presence of organic
material. A formula that is often applied in this respect is given by Appelo and Postma,
1993:
CEC = 3.7 * %clay + 3.5 * % organic C
If the type of the dominant clay material is known, then the CEC can also be estimated
by multiplying the average CEC of this clay material with the percentage reported in
the studied aquifer material.
All above methods only provide the places available for ion exchange, but do not
indicate the initial occupation of these places. If an exchanger material assumed to be in
equilibrium with a given solution, e.g. fresh water or sea water, then PHREEQC allows
calculating this initial composition using the so-called implicit option for the exchange
simulation. As for the solution, the PHREEQC output can then be used as input for
PHT3D.
Create Input Files

For models comprised of many species, data entry and associated conversion and
transformation may turn out to be very tedious. AquaChem, therefore, includes an
option to facilitate this data entry as explained below.
Requirements:
A VMOD project must exist, since AquaChem reads information from the
*.vmf file.
A VMOD installation must exist on the local computer or network, since
AquaChem needs to have access to the vmod.xml file in order to find the
thermodynamic database.
To create a PHT3D input file:
Generate PHT3D Input from the Tools > Modeling menu, and the screen
depicted in figure below will appear.

Each tab is described in detail below:
General Tab
The VMOD Program Folder field allows you to select the VMOD installation folder
(where the vmod.xml file is located).
Click the button beside the VMOD Program Folder field, in the top right corner and
navigate to the VMOD installation folder. Select the folder and click [OK].
The VMOD Project field allows the user to specify the folders where the project .VMF
file is located. AquaChem reads all required information from the XML file and
displays it in the grid.
Click the button beside the VMOD project field and navigate to the VMOD
installation folder. Select the file and click [OK].
The remaining tabs, i.e., solution, aquifer and preview, provide an interface to define
the composition that will be importable in PHT3D (solutions, minerals, gas
composition, exchanger composition).
The first tab allows you to format the entry for one or several solutions. The solutions
must have been previously entered in AquaChem using standard units. Another
important precondition for assigning AquaChem concentrations to PHREEQC master
species is that the master species are matched to AquaChem database parameters in the
currently active thermodynamic database.
Modeling 363
Solutions tab
The Solutions tab allows converting AquaChem solutions into PHT3D importable
solutions including charge balance calculations and conversions to mol/L. When this
tab is displayed, the grid below is shown. It lists all master species of the current
thermodynamic database for the active VMOD project variant. The active compounds
are marked in the third column by the internal concentration name, i.e., conc0001,
conc0002, etc.
Click the [Select] button to open the Station List dialog (shown below).
Select a sample from the station list, and click the [Assign] button and then [Close].
All available concentrations from the selected sample will be copied to the Conc
column in their original format.
The Charge Balance combo box allows you to select an element that will be used for
calculating the charge balance. Please note that only the active PHT3D components will
be used for the PHREEQC simulation. Therefore an AquaChem sample, that is
perfectly balanced, but includes species which are not active in PHT3D, still needs to
be balanced.
All available active PHT3D species will be written to a PHREEQC input file and the
charge balance is calculated as well as redox species, e.g., Fe(2), Fe(3) from total Fe.
All results are read back in mols/L column in the grid immediately (shown below). You
may edit the concentration column manually however you will need to click the [Run]
button to launch the PHREEQC simulation manually. When changing the element used
to calculate the ion balance, the simulation is launched automatically.
Use the format combo box to specify the appropriate format for the generated input file.
You can choose from initial concentration or recharge concentration.
For more information on recharge concentration format, see Preview Tab on
page 369
Aquifer tab
The Aquifer tab allows you to define the mineral composition of the aquifer. Note that
PHT3D uses concentrations per liter of bulk aquifer material rather than per liter of
porewater used by PHREEQC.
First, define the bulk density by entering the value in the Bulk Density text field. This
value can be calculated based on the porosity and the density of grains. Most rock
Modeling 365
forming minerals have a density of 2.6-2.75 g/cc. Porosity can vary more widely from a
few percent up to 60% for clays.
Click the button to access the AquaChem bulk density calculator (shown below).
Enter a Porosity and Density value and then click the [Calculate] button to generate
the Bulk Density value. Click [Close] and enter the generated value into the Bulk
Density text field in the Aquifer tab.
Minerals
In the Phase Assembly (Minerals) frame, enter the estimated or measured percentages
for each listed mineral in the % column. The respective mols/L of aquifer bulk material
will be calculated in the last column (shown below).
Exchanger Sites
The definition of an exchanger assemblage requires two basic inputs: the amount of
total available sites and the initial distribution of these sites among the active PHT3D
exchanger components. Because these values are not always directly measured, you can
use the AquaChem calculator to generate estimated values.
The first step of calculating an exchanger composition consists of estimating the
amount of exchanger sites in the aquifer material that is in contact with 1 liter for pore-
water. Click the button and the screen shown below will be shown.

Under the General tab, calculate the Bulk Density by entering grain density and
porosity values or simply enter the bulk density if the value is already known.
Next click on the Exchange Capacity tab.
For this example the exchange places are to be estimated based on a known percentage
of 10% clay and 5% organic matter. Enter these percentage values in the first two text
boxes. Click the CEC estimated radio button. Once the [Calculate] button is clicked,
the CEC in meq/100g soil will be calculated and multiplied by the mass of grains
calculated on the first tab.
Copy the calculated value to the clipboard (highlight value, right-click and select copy)
and then paste the value into the Exchanger sites field of the Minerals tab.
There are two ways of entering the distribution of sites among Exchanger species:
Explicit requires that you distribute the sites manually among the species, based on
laboratory results or estimation. The Implicit method allows selecting a solution,
Modeling 367
equilibrates the exchanger assemblage with this solution, and then reads the results
back to the grid. Both methods are described in more detail in the following sections.
Explicit
If the distribution of specific exchange places (CaX2, NaX, KX, etc.) is known, enter
the percent values manually in the grid below for each exchanger.
Implicit
Alternatively you may assume that the exchanger is in equilibrium with a solution.
Typically for exchange reaction simulations, the aquifer including its exchangers is in
equilibrium with an initial solution. This system is then flushed with a solution of a
different composition (e.g. saltwater if the initial solution was freshwater or vice versa).
The first solution can be used to calculate the distribution of individual exchange
species (CaX2, NaX, KX, etc.).
Select the Implicit option, then press the button and select the required sample from
the Station List dialog (shown below).
Once selected, click the [Assign] button.

This will automatically generate a PHREEQC simulation, equilibrating an exchanger
having the specified number of exchange places with this solution. The calculated

exchange species are then extracted from the PHREEQC output file and inserted into
the grid.
Preview Tab
The preview tab provides a summary of the prepared data for PHT3D import. Three
different entries are created: initial concentration, mineral composition and exchanger
composition. Each grid contains a [Save] button which allows you to export the grid
data to an importable text file (indicated in the image below).
Exchanger and mineral composition can only be defined under the initial
concentrations format. The respective datafiles are time independent. Solutions may
also be bound to time dependant boundary conditions such as recharge and point
sources. Among those, only the creation of recharge concentrations is supported for the
time being.
To create recharge concentrations, simply select Recharge concentrations from the
Format combo box in the General tab.
Modeling 369
The preview grid for solutions will now be filled with multiple records (shown below).
The number of time steps and the simulation duration is read directly from the
project.vmf file and is also displayed in the project setting grid on the General tab. For
the time being, the composition of every step is kept constant. This grid is editable; you
may add or delete rows and change the start/stop values for every row. For example, if
the solution includes a parameter for temperature, you can manually change this value
for every time step, while the composition of the water remains constant.
Once the grid data has been saved in imported text files, they can be imported into
VMOD/PHT3D.

7
Geochemical Modeling with PHREEQC (Basic)
This chapter presents an overview of the modeling capabilities of PHREEQC and an

introduction on how to create PHREEQC Input files using the basic version of
PHREEQC included within the AquaChem interface.
Here you will find an introduction to the AquaChem Interface to PHREEQC,
PHREEQC Window Layout, Creating PHREEQC Input Files, and Running PHREEQC
Simulation.
AquaChem uses the batch version of PHREEQC, which allows to integrate this model
seamlessly into AquaChem. For details on the Graphical User Interfaces PHREEQC-I,
or PHREEQC for Windows, please refer to the Users Manuals included with these
programs. Or, for a basic description, please refer to PHREEQC (Basic) section in
Chapter 6.
7.1 AquaChem Interface to PHREEQC

PHREEQC is a computer program for speciation, batch-reaction, one-dimensional
transport, inverse geochemical calculations, and much more. For more than twenty
years, the USGSs PHREEQC has been the proven standard for aqueous geochemical
modeling. PHREEQC is derived from the FORTRAN program PHREEQE. As the
name implies, the original FORTRAN code has been entirely rewritten in the C
programming language and this new version has eliminated many of the deficiencies
and limitations of earlier version of PHREEQE, while adding many new powerful
analytical capabilities.
In the past years the authors of PHREEQC have not only added many more powerful
features to the program, they have also implemented two very easy-to-use interfaces for
writing input files and analyzing output files for the PHREEQC program. The
respective programs PHREEQC-I and PHREEQC for Windows are included with your
AquaChem installation CD; you may link your AquaChem samples in your database to
either one of these programs, provided that these programs are installed, and linked in
the File > Preferences dialogue. These interfaces may be called from within
AquaChem Interface to PHREEQC 371

AquaChem, and this will allow you to run advanced PHREEQC simulations using your
AquaChem samples. For more details, please refer to Chapter 6.
The PHREEQC (Basic) option provides a GUI to the basic features of PHREEQC. You
may run simple simulations based on analysis stored in the AquaChem database; this
option also allows you to create PHREEQC input files, can be later opened with more
sophisticated graphical user interfaces such as PHREEQCI or PHREEQC for Windows
versions of PHREEQC.
Although this chapter describes how to create PHREEQC input files with the
PHREEQC (Basic) version, the concept of hydrochemical modeling and the
PHREEQC program will not be discussed in detail. It is recommended that you read the
PHREEQC users manual before performing any complex hydrochemical simulations.
For your reference, the PHREEQC users manual and source code may be downloaded
from the following web site:
http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc/.
In addition, the PHREEQC users manual is available on the AquaChem installation
CD-ROM, and in your AquaChem installation folder.
7.1.1 Preferences for PHREEQC

The instructions in this chapter will be based on the assumption that you are using the
PHREEQC executable file (PHREEQC.exe - PHREEQC version 2.8) included with
AquaChem. By default, the PHREEQC batch executable file and the PHREEQC
thermodynamic database files are automatically installed in the default folder,
C:\Program Files\AquaChem. If you have installed AquaChem in a directory other than
the default installation directory, or if aquachem is not yet linked to PHREEQC, the
Tools/Modeling/PHREEQC (Advanced) option will be inactive (greyed out) on your
computer, and you will need to manually set up the link between AquaChem and the
PHREEQC thermodynamic database and executable files.
To do so, select File from the main menu and then select Preferences. The following
Preferences dialogue will appear. In this dialogue, select the PHREEQC tab.
Under the Files and Folders frame, press button beside the Thermodynamic
Database field and select the path and filename from the PHREEQC Thermodynamic
372 Chapter 7: GeoChemical Modeling with PHREEQC

Database dialogue. From this dialogue, select either phreeqc.dat, Wateq4f.dat or
Minteq.dat. In addition, in the PHREEQC Executable field select the path and
filename for the phreeqc.exe file. Finally, specify the path and filename for the USGS
PHREEQC Executable file (which is used in the PHREEQC (Advanced) option).
If the default path and filename are incorrect, you can browse the directory by clicking
on the button and select the filename.
By default, all PHREEQC input and output files will be saved in your AquaChem
installation folder (default is C:\Program Files\AquaChem).
Once you are finished, click [Save] then [Close]. You are now ready to run
PHREEQC.
7.1.2 The PHREEQC Thermodynamic Database Link

One of the biggest advantages of the AquaChem PHREEQC interface is the direct link
between the two databases of these programs. The link allows you to use samples from
the AquaChem database and read them into the PHREEQC input data file.
In order to let AquaChem know which database parameter matches which PHREEQC
element, some minor modifications have been made to each of the thermodynamic
databases included with AquaChem. The link between AquaChem and the
thermodynamic databases is established by adding the AquaChem parameter name as a
comment for each matching parameter in the Masterspecies section of the database file.
Each comment is preceded by a # character to flag the AquaChem parameter
descriptor.
For example, the following lines are taken from the Masterspecies section of the
phreeqc.dat file:
Ca Ca+2 0.0 Ca 40.08 #CA

Mg Mg+2 0.0 Mg 24.312 #MG
Na Na+ 0.0 Na 22.9898 #NA
K K+ 0.0 K 39.102 #K
Fe Fe+2 0.0 Fe 55.847 #FE
Fe(+2) Fe+2 0.0 Fe
Fe(+3) Fe+3 -2.0 Fe
Mn Mn+2 0.0 Mn 54.938 #MN
AquaChem Interface to PHREEQC 373

These modifications have already been defined for each of the thermodynamic database
files provided with AquaChem. You have to redefine this only if you change the
thermodynamic database.
7.2 PHREEQC Window Layout

To access the PHREEQC input dialogue, select Tools from the main menu of
AquaChem and Modeling and then PHREEQC (Basic). This will load the PHREEQC
(Basic) Input dialogue as shown in the following figure.
Navigator
Tree
The PHREEQC Input dialogue consists of several options and settings that apply to the
entire PHREEQC simulation.
The left side of the dialogue includes a Navigator Tree, allowing you to quickly add
and modify the reaction options for the current simulation.
Along the lower part of the PHREEQC Input dialogue there are four tabs:
Simulation This allows you to define the simulation options (main input
dialogue).
Input File This provides a view of the PHREEQC input file, in text format.
Output File This provides a view of the complete PHREEQC output file, in text
format.

Spreadsheet This provides a spreadsheet preview of selected parameters from
the PHREEQC output file in a spreadsheet format.
The bottom of the PHREEQC Input dialogue contains several buttons:
The save button allows you to save the contents of the input or output file.
If the Input File tab is selected, the [Save] button will allow you to save
the input file as a .PQI file. If desired, this file may be loaded into
PHREEQC-I, and the simulation may be run using this version. If the Output File tab
is selected, the Save button will allow you to save the output file as a .PQO file.
The [Clear] button clears the contents of the input file, and allows you to
create a clean, new input file.
The [Calculator] button loads the Aquifer Properties Conversion
dialogue and allows you to calculate and convert various aquifer
properties you require for some of the PHREEQC simulations.
The [Run] button runs PHREEQC using the current simulation options.
This button loads the PHREEQC input file and executes the PHREEQC
simulation. The [Run] button should only be used after you have
specified all of the required run options and you are ready to start the PHREEQC
simulation. It is recommended that you verify the input file before running the
simulation.
The [Close] button closes the PHREEQC input dialogue.
There are four tabs associated with the [Calculator] button: General, Surface
Complexation, Exchange Capacity, and Mineral Assemblage. These are shown and
described below:
PHREEQC Window Layout 375

General
Since PHREEQC always assumes a solution volume of 1.0 liters, the General
calculator allows you to easily calculate the Volume of rock (liters) per liter of
porewater and Mass of grains (kg) per liter of porewater for the aquifer based on a
solution containing 1.0 liters of porewater. Simply enter the input parameters (Porosity,
Density), and press the [Calculate] button. This provides the necessary values for all
calculations shown below.
Surface Complexation
The moles of surface places (sites) depends on the content of hydrous ferric oxides in
the aquifer (Sites/mol ferrous iron). Fe is generally a measured parameter but you
must estimate the percentage of iron (Weight % Fe) that is in the form of hydrous iron
(% hydrous ferric oxides of total iron). Since PHREEQC always asks for mols, you
also need a formula weight value for your iron minerals. Hydrous iron is a mixture of
several minerals, so a suggested Gram formula weight for oxides is 89 which is used
as a default value.
Exchange Capacity
The Cation Exchange Capacity (CEC) is normally expressed as meq/100g of soil.
PHREEQC however uses meq/l of porewater. There are several ways of estimating the
number of exchangeable sites and express it in the unit used by PHREEQC.
If you know the CEC value you may directly enter it and calculate the exchange places
(Sites) within the given aquifer volume. Otherwise you need to estimate the CEC. The
first option lets you select a clay mineral from a list and will use an average CEC value.
Choose this option if you know the dominant clay mineral of your aquifer. If you know
only the percentage but not the mineralogy of your clay minerals you may use a
formula derived by Appelo (1993) to estimate the CEC:
CEC=0.7 * clay% +3.5 * org material%.

Mineral Assemblage
The Mineral Assemblage option lets you convert an analysis usually expressed as
weight percent to mol of mineral per liter of porewater. Simply select a mineral from
the combo box, and specify a Weight %. Press [Calculate] and the amount of mols will
be calculated.
There are three tabs associated with the Simulation tab which are shown and described
below:
General
The General tab contains a summary of the steps defined for the current simulation.

Reaction Temperature
This tab provides options to specify the reaction temperature, or step-wise changes in
the reaction temperature. The Reaction Temperature options can be seen in the
dialogue shown below.
The Reaction Temperature tab provides options for specifying the desired
temperature settings during a modeled reaction. Normally the temperature of the
selected sample stays Constant (default setting) during a reaction and it will use the
solution temperature as entered in the Solutions option selected from Navigator tree.
However, PHREEQC provides you the options to change the temperature linearly
(Linear change from...to...in...Steps) from a starting temperature to an ending
temperature in a specified number of steps or in steps during the course of a simulation.
The List of Steps option allows you to specify the exact temperature at specific steps
during the reaction and the temperatures will be applied in the order they are listed.
Output
The Output tab allows you to access the various output details to include in the
standard PHREEQC results output file (.PQO file extension) or to save simulations
directly back to the database. PHREEQC will generate an output file every time you
run a simulation. However, this file is very detailed and may contain more information
than you need to solve a particular problem. Its format is also not suited for plotting or
presenting simulated data. This tab lets you extract individual parameters from the
detailed output file and write them into a spreadsheet.
The options available under the Selected Output dialogue are shown in the figure
below:

Selected Output
With the selected output option, you may extract specified activities, saturation indices,
gas phases, etc. into a spreadsheet type file.
Simply choose the parameters you want to save to the tabular output file. By default the
parameters pH, pe, Temperature and Ionic Strength are included in the output.
Totals Total amount of a masterspecies, this value should be equal to the
entered concentrations
Activities Amount of aqueous species that is available for reactions.
Molalities Concentrations of aqueous species
Saturation indices Saturation state of minerals
Equilibrium phases:Amount of minerals present in the system
Gas phases: Amount of gas phases present in the system
When you have successfully run the simulation, AquaChem allows you to save the
output file. To do so, press the button, and enter a filename.

Prepare simulated output for storage in database
If the database is selected as the target output, then the simulated results for created
samples will be saved as new sample records. This option is only applicable if a
simulation creates a new solution, e.g. when mixing several existing samples, when
equilibrating an existing sample with minerals, or when adding chemicals. Since every
sample needs to have an assigned station, you should create one or several dummy
simulation stations, to which you may assign your simulated samples in order to easily
distinguish them from real samples. If the sample comment field exists and is identified
and mapped in the File>Database>Aliases section, then the type of simulation will be
written automatically to the sample.
Simulated samples do not necessarily belong to a station, e.g. when saving the mixture
between 2 samples, the saved simulated composition would belong to no specific
station. However, AquaChem needs a station to be assigned to every sample, therefore
the Save simulated solution output to database option requires you to define the
station for the new samples to be created. You may create a dummy station names, such
as PHREEQC Simulation that may be used for this purpose.
Save Options
The PHREEQC input and output files are saved by Aquachem under default filenames
which will be overwritten with every new PHREEQC run. Using the Save Solution
as option in the step frames, allows you to save the current simulation under a defined
name. You may afterwards use this file for your documentation or continue to model
with one of the USGS GUIs that provide more advanced coverage of the PHREEQC
features.
7.3 Creating PHREEQC Input Files
7.3.1 Simulation - Steps

A PHREEQC simulation may consist of several steps (e.g you may define and mix 2
samples in the first step and equilibrate the mixing result in a second step).
Under the General tab, you will see a list of Steps (if multiple steps have been
defined).
In order to add a simulation step you may right click on Simulation - the top item of the
Navigation tree - and select the Add Step. Or click the button below the Steps
frame.

You can enter a name for the Step in the Description field, and choose the step
properties. Click button under the Add and choose an item from the list, and press
the button.
After a new step has been added, double click on it or click on the Step in the
Navigator tree to produce the Step description dialogue:
This new item will now appear in the Navigator tree on the left side of your display.
To activate the properties for this item, expand the Navigator tree and click once on
this item.
To modify the Step properties, you have two options:
[1] Double click on the Step name from the main dialogue, OR
[2] Select Step from the Navigator tree on the left side of your display.
Options for the reaction steps can also be created and modified as needed. These
include:
Add Initial Conditions and
Forward Modeling
These options are described in detail in the following sections.
Creating PHREEQC Input Files 381

Add Initial Conditions
Add Equilibrium Phases
Add Exchange Assemblage
Add Gas Phase Assemblage
Add Solutions
Add Surface Assemblage
Forward Modeling
Add Mix Solutions
Add Reactions
7.3.2 Equilibrium Phases

Adding Equilibrium mineral phases is similar to adding reactions. With the Add
Reaction options (described below) you add a specified amount of a phase, but with
the Add Equilibrium Phase options the amount of mineral phase added is limited by a
specified saturation index.
To specify an equilibration of your solution with Mineral Phases, right click on the
Steps options and select Add Initial Conditions from the pop-up menu and then select
Add Equilibrium Phases.

Equilibrium Assemblage
Each mineral phase assemblage is identified by a unique Phase assemblage Number
and a Description. You may enter multiple phases by specifying a phase number from
# to # (ex. Number 1 to 2). The assemblage number is only important if you intend to
use the input file later for transport modeling using PHREEQCI or PHREEQC for
Windows.
Select Equilibrium Phases1 and an Equilibrium Phases dialogue will

appear as shown below.
For each mineral phase you choose, you can specify the following properties:
SI: This is the Saturation Index of the selected mineral phase (degree of saturation,
default value 0).
SI = log(IAP/KT)
where,
IAP = the ion activity product for the given material and
KT = the reaction constant at the given temperature
If SI > 0, then the solution is super-saturated with respect to the mineral phase;

If SI < 0, then the solution is below saturation of the specified mineral phase.
If SI = 0, then the solution is in equilibrium with the specified mineral phase.
For Gas phases the SI corresponds to the log of the partial pressure.
Mols: Mols describes the maximum amount of mineral phase that can be added or
dissolved to reach the specified saturation. The default value is 10 mols. The constraint
on available amount of mols is important if you want to translate measured
concentrations of minerals in an aquifer in a PHREEQC transport model. You may also
set the amount of available mols to 0, making sure that the respective mineral can only
be precipitated but not dissolved from the aquifer.
Alternative phase: The alternative phase is added or removed until the first mineral is
in equilibrium with specified saturation index. For example, gypsum may be added or
removed to the solution until an equilibrium with the primary mineral calcite is
reached. An amount must be specified for the alternative mineral phase (default amount
of the alternative phase is 10 moles as specified by PHREEQC). The solutions
equilibration with calcite will be terminated if the amount specified for the alternative
mineral phase is consumed prior to equilibration with calcite. It should be noted that if
the alternative phase is specified, the amount of the mineral phase is ignored. Otherwise
the system would be overdetermined.
Below the grid, select the solution with which the mineral phase will be equilibrated. If
you do not choose a solution, the specified assemblage is equilibrated with the first
solution defined in the current simulation.
The equilibration of a solution with minerals will result in a new composition of the
solution. The Save Solution as allows you to save this composition as a new solution.
These new elements can then be used as input data for subsequent PHREEQC
simulations. Each of these new elements must be identified by a unique number that is
not already in use. If you specify a number that is currently in use, the new element will
overwrite the old element.
7.3.3 Exchange Assemblage

Ion exchange involves the replacement of one chemical in the solution with another on
a solid surface. Intrusion of fresh water into marine sediments or seawater into coastal
fresh water aquifers are probably the best known examples for this mechanism. Fresh
water typically is dominated by Ca2+ and HCO3- ions due to the presence of dissolved
calcite, whereas in seawater, Na+ and Cl- are the dominant ions. Sediment in contact
with sea water will often have large concentrations of Na+.

When seawater intrudes in a coastal fresh water aquifer an exchange of cations takes
place:
2Na+ + Ca-X2 --> (2Na-X + Ca2+)
where X indicates the soil exchanger.
Sodium is taken up by the exchanger and Ca2+ is then released. The composition of the
solution and the exchanger is modified by this reaction.
A sample of the Exchange Assemblage options dialogue is seen below:
PHREEQC lets you define the initial composition of an Exchange Assemblage in two
ways:
[1] Explicitly by selecting the composition of the Exchange Assemblage. This
approach is chosen if the mineralogy and the exchange sites for these minerals are
well known.
[2] Implicitly by specifying that the Exchange Assemblage is in equilibrium with a
solution of a fixed composition. This approach is chosen if the type of water in the
aquifer is known. E.g. to model an aquifer in contact with seawater make sure that
your model contains a seawater sample and specify this sample within the
Exchange assemblage is defined to e in equilibrium with solution option.

Option 1
AquaChem provides a list of available exchanger ions to choose from and allows you to
easily add several ions to the Exchange Assemblage.
To add an ion(s) to the Exchange Assemblage:
Click to add a new line to the grid.
Under the Exchanger field, double-click in the first empty cell and a combo
box with a button will appear listing the available items.
Select the ion you need, and press <Enter> (on your keyboard). The ion will
appear in the grid.
Enter the Amount (in Mols) for each ion in the Exchanger column. In order to
estimate the amount of exchangeable cations, you may use the Aquifer
Properties Calculator described above.
To remove an ion from the Exchange Assemblage, click-on the ion you would like to
remove, and then press the button.
Option 2
You may specify that the Exchange assemblage is defined to be in equilibrium with a
solution. For example, if you consider that the exchange takes place on a marine clay,
define seawater as a solution and select this solution in the Implicit option as the water
the exchange material is in equilibrium with. Simply enter a solution number in the
appropriate field.
Once you have defined the Exchange Assemblage, you must select the solution with
which you wish to equilibrate. If you do not select a solution from the list, you can save
the Exchange Assemblage to equilibrate in a later simulation step (e.g. during a
transport problem).
Each Exchange Assemblage is identified by a unique Number and a Description so
they can be easily recognized in the Input / Output files, and reused in later simulations.
The Save Solution as field allows you to save the composition of a simulation by
creating a new exchange assemblage. These new elements can then be used as input
data for subsequent PHREEQC simulations. Each of these new elements must be
identified by a unique number that is not already in use. If you specify a number that is
currently in use, the new element will overwrite the old element.
7.3.4 Gas Phase Assemblage

The Gas Phase is used to equilibrate a solution with a finite volume of gas. This
simulation is not applicable if fixed partial pressures of the gas components are desired
(for this case use the Mineral Phase option instead and fix a gas with a partial pressure

that has an infinite volume of gas phase). An example of the Gas Phase Assemblage
dialogue is shown below:
The Gas Phase option will equlibriate the solution with only those gases which are
defined in the simulation. However, gases may be specified with a partial pressure
equal to zero at the start of the simulation. In this case, no moles of that component will
be present initially, but some gases may evolve during a reaction simulation such as
oxidation of organic material. As a result, the partial pressure of all gases included in
the gas phase stays constant and the excess gas is removed from the solution as the gas
bubbles.
Pressure calculations are computed using the ideal gas law,
PV = nRT
where,
P = defined pressure
V = volume
n = number of moles of the gas
R = universal gas constant
T = temperature

AquaChem provides a list of available gases to choose from and allows you to easily
add multiple gases to the Gas Phase Assemblage.
To add a gas phase assemblage to the simulation:

Under the Gas Phase field, double-click in the first empty cell and a combo
Select the gas you need, and press <Enter> (on your keyboard). The gas will
appear in the grid.
Enter a partial pressure value for each gas under the Part. Press column.
If you wish to add air to the solution, click on button and the major components
of air will be automatically added to the list, with their partial pressures at 1 bar.
To remove a gas from the Gas Phase Assemblage table, select the gas to remove and
then press the button.
The Critical Pressure, Initial Volume and Temperature information is required for
each Gas Phase assemblage in order to calculate the weights of each gas component.
The default values are:

Critical Pressure: 1.1 atm. This is equal to the pressure, at which the dissolved
gas will start to create bubbles
Initial Volume: 1.0 liters: amount of gas initially in the system
Temperature: 25C
Finally, you can select the solution with which you would like to equilibrate the gas
phase assemblage. If you do not select a solution from the list, you can save the gas
phase to equilibrate in a later simulation step. Each Gas Phase Assemblage is identified
by a unique number and can be reused in later simulations.
The Save Solution as allows you to save the composition of a simulation by creating a
new gas phase assemblage. These new elements can then be used as input data for
subsequent PHREEQC simulations. Each of these new elements must be identified by a

unique number that is not already in use. If you specify a number that is currently in
use, the new element will overwrite the old element.
7.3.5 Adding Solutions

In PHREEQC, a "solution" is a set of analyses for a single water sample. AquaChem
automatically creates a PHREEQC input file from the sample details pertaining to your
AquaChem database, or from a pure water sample.
To access the solutions options, expand the items in the Navigator tree by pressing the
+ beside Step. Then select Solutions and the solutions frame should appear, similar to
the one below.
You must specify at least one solution for every PHREEQC simulation file. AquaChem
allows you to select from two types of solutions:
Samples from your AquaChem database; OR

Pure Water
These options are described in detail in the following sections.

Using Samples from your AquaChem Database
To add a sample from your database as a solution, select the sample from the list at the
top, and press the button. The sample will then be added to the Solutions frame in
the lower half of the dialogue; in addition, the new solution will show up as a new line
in the Navigation tree, under Solutions.
To add multiple samples from your database, use the <Shift> and <Ctrl> keys with the
mouse to select the samples you need, then click the button. This is useful if you
want to speciate a large number of samples simultaneously. Each complete sample
should have pH, alkalinity, and temperature values specified.
The AquaChem database index Number for the selected sample will be used as the
Solution number. The Description field is used to identify the solutions. The solution
description will appear in the PHREEQC input file.
After you have added a solution, you can verify that it has been added to the PHREEQC
input file. To do so, click the Input File tab at the bottom of the screen and you should
see the added solution and any corresponding concentrations.
Adding Pure Water

To add pure water as a solution, press the button below the list of
AquaChem active solutions. For certain simulations it might be useful to have pure
water as a base solution. For example, you can simulate a groundwater by saturating
pure water with calcite and adding a specified CO2 pressure.
Solution Properties
Once you have added a solution, you may want to modify the Solution properties.
To do so, you have two options:
In the Solutions frame, double click on the appropriate solution from the main
dialogue, OR
Select the appropriate Solution #, from the Navigator tree on the left side of
your display.

The Solutions properties frame should appear as shown below.
The upper part of this dialogue lists the solution Description and Number. As
discussed above, the Number is AquaChem database index number for the selected
sample which will be used as the Solution number. The Description field is used to
identify the solutions.
The remaining options in this frame are separated into two tabs:
General, and
Concentrations
The options associated with these tabs are described in detail in the following section.
General
Under the General tab, you can specify options for pH and Redox during the
simulation.

You can choose a Constant during reaction value for these parameters, or allow the
values to be determined as a result of equilibration with a mineral phase (Determined
by equilibration with phase).
In addition, at the bottom of the frame, you can enter a default Temperature and
Density values for the solution. The sample density is only needed when concentration
values are entered in ppm or ppb.
Concentrations
This tab lists the concentrations of the dissolved elements in solution.
The first column of the grid contains the Element name, while the second column
describes the PHREEQC Masterspecies (M. Spec.) name.
The parameter values are read from the database; if necessary you may add or remove
concentrations (Conc.), or edit the existing values. You may also define a
concentration as controlled by a mineral solubility, or for gases, by a defined pressure.
For example, a calcium concentration is overridden in the simulation by a calculated
value that will result in a calcite equilibrium state (Saturation index = 0).
Once you have entered element values for the pure water solution, the Default Unit
may not be changed. However, you can change the unit individually for each entered

value by clicking button in the Unit column. Please note that it is not possible to
freely mix units (i.e. you may not enter some values as mg/L and others as mmol/l).
You may only mix units within a "unit family" such as g/L, mg/L ug/L.
Example
The following example will demonstrate how to use a sample from the Demo database,
as a solution in a PHREEQC simulation:
To add the MW-1-92 sample from the DEMO.AQC database to a PHREEQC input file,
proceed as follows:
Tools from the main menu, then select Modeling and then PHREEQC (Basic)
from the main menu.
Click + beside Step (in the Navigator tree) and you will see Solutions
Select Solutions
Select the MW-1-92 sample (ID = 1) at the top of the list of Active solutions
in database frame
Click button and the sample will now appear in the Solutions frame in the
bottom section of the dialogue.
To view the solution properties, double click on this Solutions, or expand the
Navigator tree, and select the Solution from here. This will load a Solution properties
dialogue.
Click on the Concentrations tab to confirm that the concentrations are identical to
those entered for that sample in the AquaChem database.
To verify that this data is saved to the PHREEQC input file, you can view the input file
by clicking the Input File tab at the bottom of the dialogue.
7.3.6 Surface Assemblage

While ions are exchanged during an exchange process, surface processes involve only
the absorption of material on mineral surfaces. This process typically can be observed
on hydroxides and is driven by electrostatic processes.
An example of the Surface options dialogue is seen below:

PHREEQC lets you define the initial composition of a Surface Assemblage in two
ways:
1. Explicitly by specifying the parameter values for Surface Assemblage; or

2. Implicitly by specifying that the Surface Assemblage is in equilibrium with a
solution of a fixed composition.
Option 1 (Explicit)
To define a Surface Assemblage:

Under the Binding Site field, double-click in the first empty cell and a combo
Select a Binding site, and press <Enter> (on your keyboard).
Overwrite the default values for Specific Area (600 m2) and Weight (89 g) if
required. Weight is defined as mass of solid for calculation of surface
area in grams. Surface area is mass times specific area per gram.
Specify the total number of Sites (in mols) for each binding and make any
appropriate changes to the default values for Specific Area and Weight.

Choose the appropriate diffuse layer model for the surface reaction (please see
the PHREEQC manual for information on selecting the appropriate Diffuse
Layer Options for your surface reactions).
To remove a binding site from the Surface Assemblage, select the Binding Site you
would like to remove and press the button.
Option 2 (Implicit)
You may specify that the Surface Assemblage is defined to be in equilibrium with a
solution. Simply enter a solution number in the appropriate field.
Once you have defined the Surface Assemblage, you must select the solution with
which you wish to equilibrate. Each Surface Assemblage is identified by a unique
Number and a Description so they can be easily recognized and reused in later
simulations.
new surface assemblage. These new elements can then be used as input data for
subsequent PHREEQC simulations. Each of these new elements must be identified by a
unique number that is not already in use. If you specify a number that is currently in
use, the new element will overwrite the old element.
7.3.7 Mix Solutions

The Mix Solutions allows you to simulate the mixing of multiple solutions together
with different proportions of each solution added to the mixture. An example of the Mix
options dialogue is seen below:

To simulate mixing multiple samples together, you must first specify at least two
solutions for the PHREEQC simulation.
To add a solution to the mixture:
Click to add a new line to the grid under the Solution header.
Type in a Solution number in the same cell.
Click-on the first line in the grid under the Part header and type the proportion
of the solution you would like to add to the mixture (e.g. 3 parts of Solution 1
and 4 parts of Solution 2)
The solutions will be automatically added to the input file. Note that if you want to
simulate several mixing proportions between two samples, each mix must be conducted
in a separate simulation step as otherwise only the first mix definition will be executed.
Each mixed solution has a unique Mix number and Description. To re-use the
simulated mixed sample in a later step, simply enter a solution number beside the Save
Solution as field.
7.3.8 Reactions
The Reactions simulation options are used to dissolve or precipitate a specified amount
of a mineral or formula. To access these options, you need to add a Reaction as a Step
and then access the Reactions options. Below is an example of the Reaction dialogue:

AquaChem provides a comprehensive list of available reactant species and phases to
choose from. To select from the list of available reactants:
Specify to show Phases or Species

Click to add a new Phase or Species. A new line will be added to the grid.
Under the Phase or Formula field, double-click in the first empty cell and a
combo box with a button will appear listing the available reactants.
Select the reactant you need, and press <Enter> (on your keyboard). The
reactant will appear in the grid.
Enter the stoichiometric factor in the Stoichio field beside the reactant. The
stoichiometric factor defines whether the reactants are added (SF>0) or
removed (SF<0) from the solution. The stoichometric factor is multiplied by
the Mols of reaction added in order to calculate the total amount of the
respective reactant added (default value is 1).
Type the number of Moles of reactant added, the Number of steps for the
reaction, and Add reaction to solution number. The reaction path is revealed
when you simulate the reaction in multiple steps. By default the reaction is
added to the first solution in the simulation. Note that you are not required to
add the reaction immediately to a solution if you only wish to use the reaction
in later simulation step(s).
To add additional reactions, you must add additional Reaction steps. To do
this, select Reactions from the Navigator tree. Then, under the Reactions
frame, click to add a new Reaction. A new line will be added to the
navigator tree. Select this new item, and the options will be loaded for this new
reaction.

new reaction. These new elements can then be used as input data for subsequent
PHREEQC simulations. Each of these new elements must be identified by a unique
number that is not already in use. If you specify a number that is currently in use, the
new element will overwrite the old element.
The reaction will be added automatically to the input file. To verify this, click the Input
File tab at the bottom of the dialogue.
NOTE: The add reaction option does not calculate an equilibrium status. It will only
dissolve the specified amount of chemicals in the given solution. Therefore you may
enter any valid chemical formula into the phase or formula grid
The following example demonstrates how to add a reaction.
Example
Follow the steps listed below to specify the following reaction:
Dissolve 0.1 moles Calcite and 2.0 moles Halite (NaCl) in pure water.
Select Tools from the main menu, then Modeling and then PHREEQC
(Basic) from the main menu.
The PHREEQC Input dialogue will appear, and the General tab will be active.
Click + beside Step (in the Navigator tree) and you will see Solutions
Select Solutions
Add pure water as a solution by clicking below the active
solutions frame
Click Step from the Navigator tree and right click on it
Select Add Forward Model and then select Add Reaction to add the First
Reaction step.
Reactions a new item Reaction1 will now appear in the Navigator tree.
Under the Reaction options (in the Navigator tree):

Select Reaction1 in the Navigator tree
Phases radio button, under the Reaction options frame
Select Calcite, overwrite the default value of 1.0 with 0.1. Press <Enter> on
your keyboard.
This reaction will be automatically added to the input file. To verify this, click the Input
File tab at the bottom of the dialogue.
To add a reaction for Halite:
Select Halite, and a default value of 1.0 will show. Press <Enter> on your
keyboard.
type: 1 in the Mols of reaction added field (located below the grid)
Select the field labeled Add reaction to solution.
Type 1 in this field.
Once you have added this reaction, your dialogue should appear similar to the one
shown below:
To verify the input file, click on the Input File tab at the bottom of this dialogue. The
contents of the input file should be similar to that shown in the figure below:

You may now run PHREEQC with these reaction and solution options.
7.4 Running PHREEQC Simulation

Once you have specified the necessary Solutions and Reaction Steps, you are ready to
run the simulation. Before doing so, it is recommended that you verify the contents of
the input file. Once this is finished, click the [Run] button to run the simulation.
The PHREEQC simulation will run in the background as a DOS application inside a
DOS window. Once the simulation is finished, you can verify the results by clicking the
Output File tab (at the bottom of the main PHREEQC dialogue) and scan this for any
error messages. The output from the PHREEQC run can be viewed by clicking on the
Output File tab, or on the Spreadsheet tab.

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Reservoir Engineering. In: L. Rybach & L. J. P. Muffler (Eds.), Geothermal Systems:
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geoindicators. Geochim Cosmochim. Acta, 52: pp. 2749-2765.
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Hounslow, A.W. 1995: Water Quality Data Analysis and Interpretation. CRC Press
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Publishers, 775 p.
Kharaka, Y. K., Gunter, W. D., Affarwall, P. K., Perkins, E. H., and De Braal, J. D.,
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McCulloh (Eds.), Thermal History of Sedimentary Basins; Methods and Case

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402 References
A Open 50
Active List Window Preferences 87
Options 107 Save Database 51
Aliases 154 Save Database Template 51
AquaChem Database 136 Filter Menu 109
Aliases 154 Invert Selection 110
Calculations 169 Open Selection 111
Compress 137 Save Selection 111
Create a new database 21, 48 Select Associate Samples or Stations 110
Look Up Tables 155 Find Missing Major Ion 128
Parameter Groups 148 Formula Weight Calculator 129
Parameters 138
Ranges 165 G
Thermometers 167 Generate PHT3D Input 360
Water Quality Standards 157 Geometric Markers 91
AquaChem Function 128 Geothermometers 167
AquaChem Tool Bar 18 Creating 169
C H
Calculate facies 129 Help
Calculations 169 Online Help 5
AquaChem Calculations 172
Calculators 128
AquaChem Function 324 I
Calculate facies 335 Import
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Find Missing Major Ion 328 Installing AquaChem 3
Formula Weight Calculator 329
Special Conversions 331
Species Converter 333
L
Unit Calculator 334 Link to HGA database 75
Volume Concentration Converter 330 LookUp Tables 155, 344
Censored data 93 Degradation Rates 345
Correlation Matrix 127 Links 347
Organic Compounds 347
Periodic Table 346
D PHREEQC Phases 345
Decay Calculator 128, 325 Preservation Methods 347
E N
Edit Normality, Tests for 127
Copy 95
Cut 95
Find 96
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Paste 95 ODBC 409
Replace 95 Open Database from V. 3.7 8
Export Outlier Tests 127
Data 69
Plot Image 67 P
Text File 66 Parameters
To ESRI Shapefile 67 Adding and Creating 144
Deleting Parameters 146
F Details 140
File Groups 148
Close 51 Mandatory Parameters 147
Database 136 PHREEQC
Export 66 Create Input File 356
Import 52 How to Create Input Files 371
New 47 Model pH 352
403
Model Samples 349 Rock Source Deduction 126, 269
PHREEQC for Windows 359 Sample Summary 303
PHREEQC-Interactive 358 Save 44
Preferences 372 Statistics 271
PHREEQC, connect to files 92 Correlation Matrix 127, 279
Plots 183 Outlier Tests 127, 291
Automatic Plot Title Preferences 91 Summary Statistics 126, 271
Box and Whisker 205 Tests for normality 127, 298
Configurations 122, 197 Trend Analysis 127, 281
Copy to Clipboard 200
User Defined 127
Create 122
Water Quality Standards 126, 264
Customize global options 90
Depth Profile 210
Dialogues S
Format 194 Sample
Labels 195 Assign Station 120
Legend 190 Assign Symbols 114
Line 191 Clone 113
Symbols 188 Create New 112
Title 186 Delete 114
Durov Plot 212 Edit 114
Geothermometer Plot 214 Representative 121
Giggenbach Triangle 216 Sample Details Window 12
Histogram 217 Options 108
Identify Plot Data 124, 199 Sample List
Ludwig-Langelier 219 Options 107
Map Plot 220 Save as Template 52
Options 109, 184 Special Conversions 129
Pie 230 Species Converter 129
Piper Diagram 233 Station
Printing 201 Create new 112
Radial Diagram 236 Delete 114
Save as Metafile 200 Edit 114
Scatter Plot 238 Station Details Window 15
Schoeller Plot 240 Summary Statistics 126
Show Sample Data 124 Symbols
Stiff Diagram 242 Assign 114
Ternary Plot 244 Automatically Generate 119
Time Series Plot 247 Create 118
Wilcox Diagram 252 Create new symbol group 116
Preferences Symbol Fonts 91
Active Graphs 90
PHREEQC 92 T
Plot Titles 91 Table View 102
Symbol Fonts 91 Create 102
Print Default 107
Plots 201 Options 109
Reports 258 Template Designer
Creating new templates 82
R Tools 128
Ranges 165 Calculators 128
Creating New 166 AquaChem Function 128, 324
Report Designer 305 Calculate facies 129, 335
Designing a New Report 307 Decay Calculator 128, 325
Reports 125 Find Missing Major Ion 128, 328
Compare Sample 126 Formula Weight Calculator 129, 329
Compare Samples 258 Special Conversions 129, 331
Mix Samples 126, 261 Species Converter 129, 333
Options 109, 255 Unit Calculator 129, 334
Print 45
404
Volume Concentration Converter 129, 330
Look Up Tables 131
Degradation Rates 131, 345
Links 131, 347
Organic Compounds 131, 347
Periodic Table 131, 346
PHREEQC Phases 131, 345
Preservation Methods 132, 347
Modeling 132, 347
Calculate Eh 132, 353
Calculate pH 132, 352
Calculate SIs and Activities 132, 349
PHREEQC (Advanced) 133, 357
PHREEQC (Basic) 133, 356
QA/QC 129, 339
Compare Duplicates 130, 341
Find Duplicates 130, 343
Highlight Duplicates 131, 344
Highlight Nondetects 130, 343
Highlight Outliers 131, 344
Reliability Check 129, 339
Trend Analysis 127
U
Unit Calculator 129
V
Volume Concentration Converter 129
W
Water Quality Standards 157
Create 160
Customize highlight colors 89
Preferences and Settings 89
405
406
Appendices
Appendix A: Troubleshooting and Frequently Asked

Questions
The following list provides answers to some of the most common problems
encountered by users of AquaChem. Please review this list of frequently asked
questions before contacting SWS Technical Support for assistance with your project.
Q 1: My sample symbols do not show up on the plot.

A1. Check that you have assigned symbols to that sample(s).
A2. Ensure the symbol group is active for the plots. This can be set in the Plots >
Define Symbol or Line dialogue.
A3. Ensure that you have entered data for each parameter required by that plot.
Q 2: My symbols show up on the plot colored in red, even though I have assigned
another color to this symbol.
A. The red colored symbols correspond to the samples which are selected in the
active list. This indicates you are using the Identify Samples option in the
Define Symbol or Line dialogue. Disable this option and the symbols will no
longer be identified.
Q 3. After I import data, the data does not appear correctly or does not appear at all.
A1. Check that you have a value for each sample for each parameter in your source
file.
A2. Ensure that you have selected the correct Delimiter during the import routine.
A3. Check your data source file to ensure that there are no extra spaces between
columns or rows of data.
Q 4: During data import, I get an error Column must be assigned to

CAS Registry #.
A1. Ensure that you have specified the correct import format. For this warning, you
should typically try the Samples as Rows in the Format field.
A2. If your data source file does not contain CAS Registry #s, ensure that this
option is disabled during the data import.
Q 5: During data import, I get error Column must be assigned to SampleID or

StationID.
A1. Ensure that you have specified the correct import format. For this warning,
you should typically try the Samples as Rows in the Format field.
A2. Ensure that you have mapped at least one of your text fields as the StationID
and SampleID.
407
Q 6: Some of my samples or stations no longer appear in the active list.
A. Since samples and stations are actively linked in the database, when you
temporarily omit a station, the corresponding samples will be removed from
the active list. Likewise, when you remove all samples assigned to a given
station, this station will be temporarily removed from the active list. To restore
all samples or stations press the Show all button in the active samples list
dialogue, or select Filter from the main menu and then Show all option.
Q 7: In the print options window, part of the plot is cut off by the print template.
A. Be sure to select the print template first, then load the plot on top of the template.
This will ensure the page margins are set correctly, and will not cut off sections of
the plot.
Q 8: After I enter a value for a measured parameter, the 0 after the decimal place is cut
off (for example, 7.20 in entered, however AquaChem displays this as 7.2).
A. This can be corrected by modifying the parameter format. Go to File > Database
> Parameters. Select the appropriate measured parameter, and modify the
format. Disable the Auto option, and increase the number of decimal places to
the desired value.
Q 7: Is it possible to create two unique Piper plots showing two different sample
groups?
A. AquaChem will not allow for multiple Piper plot windows showing two distinct
sample groups, at the same time. Since plots are created from information based
on the active samples list, any changes that are made in the active list will
immediately impact any open plot windows. The plots must be created
individually.
408 Appendix A
Appendix B: Configuring an ODBC Connection
To use the AquaChem - HGA linking feature, you must configure an ODBC
connection for your HGA SQL Server database. This can be done using Windows
native ODBC Data Source Administrator tool. The following describes the steps to
configure an ODBC connection:
Please note that the following may vary slightly between different operating systems.
The following steps are described for Windows XP.
1. Go to Start / Settings / Control Panel /Administrative Tools

2. Select Data Sources (ODBC). The following windows dialog will display:
From the User DSN tab, click the [Add] button.
3. From the Create New Data Source dialog, select SQL Server and then
click the [Finish] button
409
4. From the Create a New Data Source to SQL Server dialog, enter the fol-
lowing information, and then click [Next].
Name: Enter a name for the new data source
Description: Enter a description for the new data source (optional)
Server: Specify the server and instance that contains the HGA database. If the
database resides on your local machine, then you would specify your
computer name, instead of a server name.
5. In the next dialog, select the appropriate SQL Server authentication option.
In most cases, you can leave the default settings and then click the [Next]
button.
410 Appendix A
6. Choose your HGA database from the Change the default database to:
combobox and select [Next].
411
7. In the next dialog, leave the default settings, and select the [Finish] button.
8. Finally, click the [Test Data Source...] button to test your ODBC connec-
tion.
If successful, click [Ok] to finish. If the test failed, review the ODBC settings to ensure
that they are correctly defined.
412 Appendix A
Appendix C: Trend Analysis Tests
Linear Regression
The linear regression simply calculates a regression line on the time/value plot. A
positive slope of the regression line indicates a trend towards increasing values, a
negative slope a trend to decreasing values. However the result of this test should only
be used qualitatively and should be confirmed by more sophisticated tests such as Sens
and Mann-Kendall. The calculated line is drawn on the time series plot.
Sens Test
Sen (1968) developed a simple nonparametric estimator of trend which is particularly
useful for groundwater monitoring applications. The method is robust to outliers,
missing data and non-detects. To compute the Sens trend estimator S, the individual
slopes for any succeeding points are calculated. The trend estimator corresponds to the
median of all calculated slopes. To calculate the confidence limits, an estimate of the
variance of S is required which may be calculated using the following formula:
413
where q is the number of values for which there are ties and tp is the number of tied
measurements for a particular value. The lower and upper confidence limit M1 and M2
can be calculated as follows:
The calculated ranks M1 and M2 are projected on the ranked slope data. If the
respective interval contains the zero value, the Null Hypothesis of non trend is
accepted. The Output of Aquachem includes the Median slope, the variance S, M1, M2
as well as their respective slopes. Both Hypothesis, Increasing trend and Decreasing
trend are tested according to the specified probability and the result reported in the
result table shown below.
For more details on the Sens test please see the reference below:
Gibbons, R.D., 1995: Statistical Methods for Groundwater Monitoring. p.175.
414 Appendix A
Mann-Kendall Test
The Mann-Kendall test is a trend estimator that can be used to prove if contaminant
concentrations are significantly diminishing or rising over time. For this test, there are
no distributional assumptions, and missing data (non-detects) or irregularly spaced
measurement periods are allowed. Non-detects are assigned a value smaller than the
smallest measured value.
The version of the Mann-Kendall Test used in AquaChem can be applied for virtually
any groundwater parameter. The Mann Kendall test provides two values; S value and Z
value. The test procedure is as follows:
First, order the data by sampling date x1, x2, ....,xn where xi is the measured value on
occasion i.
Second, record the signs of each of the N possible differences xi -xi where i > i. For
example, let
sgn (xi -xi) = 1 if xi -xi > 0
= 0 if xi -xi = 0
= -1 if xi -xi < 0
The Mann-Kendall statistic (S) is then computed as:
n1
S = sgn x i x i
i=1 i'=k+1
which is the number of positive differences minus the number of negative differences.
If S = 0, then there is no increasing or decreasing trend in the data
If S < 0, then there is a decreasing trend, indicating concentration is decreasing over the
time interval.
If S > 0, then there is an increasing trend, indicating concentration is increasing over the
time interval.
A two-sided test (for either increasing or decreasing trend) can also be obtained, using
probability values. For n > 10, then the normal approximation (Z) is calculated as
follows:
415
If S > 0, then
S1
Z = ---------------------------
0.5
var S
If S = 0, then Z = 0
If S < 0, then
S+1
Z = ---------------------------
0.5
var S
Where var(S) is calculated according to the formula used for the Sens slope estimator.
The quantity Z can be compared to standard normal cumulative distribution
probabilities to test the null hypothesis of no trend.
In the Statistics Report window, the S value is displayed as S(M-K), and the Z value is
displayed as Z(M-K).
For more details on the Mann-Kendall test please see the reference below:
Gibbons, R.D., 1995: Statistical Methods for Groundwater Monitoring. p.178.
After you have selected a test to use in trend calculation, select the parameter for which
you wish to calculate the trend.
All stations will be displayed in the Data tab, sorted by date in ascending order. At this
point you can de-select any samples you do not wish to use in the analysis. Simply un-
check the box beside the sample to remove it from calculations.
416 Appendix A
Once you are satisfied with the data selection, move on to the Plot tab. This tab offers a
graphical representation of the selected data.
The graphical representation of the data is very helpful because it allows you to see if
there are any outliers that may potentially distort the analysis.
Once you are satisfied with the view click the [Calculate] button, and the trend will be
calculated and displayed in the result tab.
417
Depending on the chosen test, different results will be displayed, however one common
entry is the Result line at the bottom of the list of calculated parameters. The result can
be:
increasing trend accepted/rejected
decreasing trend accepted/rejected
To see the calculations for another method and/or parameter simply change these
options in their respective combo boxes and click [Calculate] again.
418 Appendix A

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3. AquaChem Menu Commands ................................................... 47

5. Reports ....................................................................................... 255

7. Geochemical Modeling with PHREEQC (Basic) ................... 371

2 Chapter 1: Introduction to AquaChem

1.1.1 System Requirements

PHREEQC for Windows Installation

4 Chapter 1: Introduction to AquaChem

1.3 On-Line Help

1.4.1 Opening Old Project Sets

6 Chapter 1: Introduction to AquaChem

Main Menu Bar Parent Window

8 Chapter 1: Introduction to AquaChem

AquaChem Interface Layout

1.5.1 Active Samples/Stations Window

10 Chapter 1: Introduction to AquaChem

In addition to the ID column, there will be columns containing sample or station

AquaChem Interface Layout

1.5.2 Sample Details Window

12 Chapter 1: Introduction to AquaChem

AquaChem Interface Layout

14 Chapter 1: Introduction to AquaChem

1.5.3 Station Details Window

AquaChem Interface Layout

1.5.4 Plots Window

16 Chapter 1: Introduction to AquaChem

1.5.5 Table View

1.5.6 Reports Window

AquaChem Interface Layout

1.5.8 PHREEQC Interface

1.6 AquaChem Toolbar

New button creates a new database (only available if no other database is

Open button opens a database (only available if no other database is open)

Save button saves the current database file

18 Chapter 1: Introduction to AquaChem

Copy button copies currently selected data, or copies a plot to the

Cut button cuts currently selected data

Paste button pastes currently copied (or cut) data

Edit button edits selected sample/station

Create button creates new sample/station

Delete button deletes selected sample/station

Find button finds samples/stations

Show all button shows all samples/stations in the active list

Omit all button hides all samples/stations in the active list

20 Chapter 1: Introduction to AquaChem

2.1 Creating a New Database

Creating a New Database 21

Browse to the appropriate folder

22 Chapter 2: Getting Started

NOTE: It is recommended that database filenames contain a combination of letters and

Creating a New Database 23