CHemStation Reporting020409

ChemStation E-Seminars
ChemStation E-Seminar
Page 1
Feb, 2009
ChemStation E-Seminar Agenda
Schedule Short description Agilent
Speaker
15. Oct. 2008 ChemStation Data Storage Concept Steven Brown

Ortrud Emde
12. Nov. 2008 ChemStation Navigation Table Steven Brown
How to improve Review and Reprocess
Ortrud Emde
10. Dec. 2008 Integrating My Results in ChemStation Steven Brown
Ortrud Emde
14. Jan. 2009 How to set up a calibration table in ChemStation Steven Brown
04. Feb. 2009 Various Reporting in Chemstation Steven Brown

Ortrud Emde
18. Feb. 2009 Updated Compliance 21 CFR Part 11 solution with Steven Brown
Agilent ChemStation & OpenLAB ECM
Ortrud Emde
Page 2
Feb, 2009
Seminar 5:Various Reporting
Topics
ChemStation Reports in Data Analysis
General Reports (Single Runs/Sequence Summary)
System Suitability and Noise Caclucations
Spectra Library and Purity Reports
ChemStation Reports in Report Layout (Custom Reports)
Other Reporting Solutions
Agilent New Reporting Solution: OpenLAB Intelligence Reporter
Page 3
Feb, 2009
General Reports (Single Runs/Sequence Summary)
Page 4
Feb, 2009
Report Tools
Identify Peaks, Calculate

Specify Report
& Preview Results
Print Report
Current
Report Style
Page 5
Feb, 2009
ChemStation (since B.03.01 SR1)
Page 6
Feb, 2009
ChemStation Report Styles
Styles
None GLP + Detail Performance
Short Short + Spectrum Performance + Noise
Detail Detail + Spectrum Performance + Lib Search
Header + Short Full Extended Performance
GLP + Short Library Search
Page 7
Feb, 2009
Save the Report Parameters with the Method
Page 8
Feb, 2009
Print Report
Print Report
Use right
mouse
button to
access
this menu
Page 9
Feb, 2009
Sequence Summary Report
The Sequence Summary Report

reports easy statistic information.
For more complex calculations,

you can use ChemStore, Excel or
the OpenLAB Intelligence
Reporter.
Page 10
Feb, 2009
System Suitability and Noise Caclucations
Page 11
Feb, 2009
System Suitability
System Suitability Report
9Check the performance of

your analysis system.
Page 12
Feb, 2009
System Suitability - Noise Determination
Baseline noise and drift can be

measured automatically.
Page 13
Feb, 2009
Noise Calculation - ASTM Method
1. Long-term noise - determined when the selected time range exceeds one hour.
dt is 10 minutes.
2. Short-term noise - determined when the selected time range is
between 10 and 60 minutes. dt is one minute.
3. Very short-term noise - selected time range is from 1 to 10 minutes.
dt is 0.1 minute.
Page 14
Feb, 2009
Noise Calculation
Six times the standard deviation of the linear regression

of the drift.
linear
regression
noise = slope = drift

6xSD
Noise as maximum peak to minimum peak distance
noise =
max. peak - min. peak
Page 15
Feb, 2009
System Suitability - Edit Performance Limits
Page 16
Feb, 2009
System Suitability Report Styles
Performance Performance + Noise

Produces a report according to limits specified in Combines Performance report style with Noise
the Edit Performance Limits dialog box. calculations for the noise ranges defined in the
Edit Noise Range dialog box.

retention time true half-height peak width
Calculates signal/noise ratios.
peak area capacity factor ( k)
peak height efficiency
Extended Performance
symmetry resolution
Produces an Extended report with all parameters
from the peak performance calculations and
Performance + Lib Search individual plots of each peak. This report style
Combines the Performance and Library Search styles. includes only calibrated peaks.
Page 17
Feb, 2009
Column Identification Module for System
Suitability Reporting
Before the data is acquired, specify void time or

volume. It is not possible to add this information
later on.
mL
Min
%
Page 18
Feb, 2009
Spectra Library and Purity Reports
Page 19
Feb, 2009
Automated Library Search
Page 20
Feb, 2009
Library Search Report Styles
Meas. Library CalTbl Sig Area Purity # Library Name
RetTime Rettime Rettime % Factor Match
[min] [min] [min]
1.396 1.571 - 1 0.36218 734 d 1 166 x Biphenyl

4.654 4.647 - 1 1.51302 1000 u 1 47 x Acenaphthylene
4.654 4.727 - 1 1.51302 - 1 1000 ? Triphenylene
4.654 4.727 - 1 1.51302 1000 d 1 1000 Triphenylene
5.344 5.211 - 1 1.48835 1000 1 999 Cyclopenta[c,d]pyrene
5.607 5.632 - 1 3.30697 1000 1 994 Benz[a]anthracene
5.915 5.821 - 1 1.46908 1000 u 1 996 Chrysene
5.915 6.226 - 1 1.46908 1000 d 1 43 x Anthracene
5.915 5.821 - 1 1.46908 - 1 996 ? Chrysene
6.454 6.321 - 1 2.73481 1000 1 997 Benzo[b]naphtho[2,1-cd]thiophene
6.974 6.795 - 1 3.70405 968 u 1 866 x Benzo[j]fluoranthene
6.974 6.732 - 1 3.70405 968 d 1 999 Benzo[e]pyrene
7.215 7.198 - 1 1.39044 999 1 999 Benzo[b]fluoranthene
7.794 7.702 - 1 5.02372 953 u 1 999 Dibenz[a,c]anthracene
7.794 7.901 - 1 5.02372 953 d 1 441 x Benzo[k]fluoranthene
8.312 8.221 - 1 3.13615 1000 u 1 993 Benzo[a]pyrene
8.312 8.562 - 1 3.13615 1000 d 1 13 x Pyrene
8.312 8.221 - 1 3.13615 - 1 992 ? Benzo[a]pyrene
u - compound identified at the upslope, Purity factor exceeds threshold.

d - compound identified at the downslope, Purity factor exceeds threshold.
x - the value is below the defined threshold
? - this is a second proposal for the compound in the line above
Page 21
Feb, 2009
Automated Peak Purity Analysis
Short + Spectrum
Instrument Conditions Peak Purity Plots

Chromatogram Quantitative Results
Detail + Spectrum
Header RPTHEAD.TXT Quantitative Results

Instrument Conditions Calibration Curves
Chromatogram Peak Purity Plots
Full
GLP + Detail + Spectrum
Page 22
Feb, 2009
Using Batch for Reporting
Using the combination CTRL+C und CTRL+V it is possible to directly

copy/paste the Batch Table into Excel.
Using the Batch Output, the resulting report (Batch summary report with
some statistics) is extracted to an Excel file. The ChemStation exports the
Dezimal Point, not the comma so depending on your localizate Excel
version a modification is mandatory.
Page 23
Feb, 2009
ChemStation Reports in Report Layout (Custom Reports)
Page 24
Feb, 2009
Report Layout
New section have to be added here.
To activate, click on the Triangle.

The blue color changes to red.
Page 25
Feb, 2009
Open a section in the Report Layout
Identify the position of each section by moving the lower border

Header and Footer are sections repeating on each report page.
Page 26
Feb, 2009
Layout Tools
Use report designer tools to edit the report template. You can activate
any of the tools by clicking on the icon in the tool bar.
Pointer Graphic Table Text Number Page

Tool Tool Tool Tool Tool Break
Tool
Page 27
Feb, 2009
Graphic Tool
To insert elements:
Create enough white space to

insert the graphic, e.g chromatogram.
Select the graphic tool.
Click and drag a placeholder box.
Select the desired graphic from the
list of elements.
Page 28
Feb, 2009
Table Tool
Page 29
Feb, 2009
Table Tool
Page 30
Feb, 2009
Text and Number Tools
Page 31
Feb, 2009
Adding Calculations and Macros
Page 32
Feb, 2009
Adding Calculations and Macros
One Macro file is already present:

Shortutl.mac
The report macro is placed as well in
the directory \chem32\repstyle
Page 33
Feb, 2009
Add the Custom Report Style to the Existing
Report Styles
First Save the Template, and than

add it to the report styles. This new
report style is then present in the
Specifiy Report in the Data Analysis
View for selection.
Page 34
Feb, 2009
Other Custom Reporting Solutions
Page 35
Feb, 2009
Using Excel within ChemStation
Multiple workflows with Excel/csv Files are implemented:
Export of analytic data to *.csv or *.xls
Macro Solution
Control Charts
Macro Solution Excel Reports
Page 36
Feb, 2009
The ChemStation Treasure Chest Part 3
ChemStation
Partner
Solution
Add-on
Chem2XL
www.Chem2XL.com
The ChemStation Treasure Chest Part 3: Microsoft Excel reporting for ChemStation with Add-on software Chem2XL
http://www.chem.agilent.com/en-US/Search/Library/_layouts/Agilent/PublicationSummary.aspx?whid=53699&liid=409
Publication Number: 5989-7152EN (or Agilent literature search for ChemStation Treasure Chest)
Page 37
Feb, 2009
General ChemStation Rev. B.04.01 Internal CE
Training
Steve Brown
Agilent Technologies
ChemStation B.04.01 Family of products
ChemStation B.04.01 with :

a) OpenLAB ECM
b) OpenLAB Intelligence Reporter
c) ChemLaunch
Page 39
Feb, 2009
New! - ChemStation B.04.01 and OpenLAB
General Functionality (New) Regulatory Compliance (OpenLAB)

Save manual integration in data files File Security, versioning and audit trail
Signal overlay (incl. ECM data) Mandatory log-in/connection to ECM
Partial acquisition sequence Session Lock (time out)
Improved ECM workflow Granular ChemStation user roles and

privileges
Advanced Reporting Method audit trail functionality

(OpenLAB Intelligence Reporter) Results audit trail
Custom fields
Summary reports Infrastructure
Statistics and custom calculations New Installation
Trend charts Windows Vista Windows XP SP3
Best control of Agilent Instruments ChemLaunch (Citrix Terminal Server)

Over 200,000 licenses sold
Page 40
Feb, 2009
From the Lab Bench to the Desktop
Lab Office
Store all data/reports centrally Reprocess from anywhere

Security, versions, audit trail Easily find data and results
unifies data, information and Create custom reports
regulatory compliance Collaborate Word, Excel, PDF
ChemStations LC, GC, CE, A/D, LCMS, GCMS, ICPMS*, UV-Vis*

Page 41
OpenLAB Intelligence Reporter
Reports from any Instrument*

Dynamic report templates
Database reporting
Automatic report generation
Simple to advanced calculations with control charts
Easily export results to Excel, PDF, or other formats
Reports and templates managed securely in ECM
Report templates work across different analysis/sites
Page 42 *Support for ChemStation, ChemStore, ICM result data
Page 43
Feb, 2009
OpenLAB Intelligence Reporter A.01.01
Search-based reporting
Simple and advanced calculations
Trend charts
Support for Agilent ChemStation, ChemStore and OpenLAB
ICM result data
Integrated into Agilent ChemStation and OpenLAB ICM
Scalable reporting infrastructure based on ECM
Database-based reporting for ECM systems with Oracle or MS
SQL Server
Manage report templates and filter definitions in ECM
Page 44
Feb, 2009
Typical Reporting Workflows
Single Sequence OpenLAB Summary Report

A single sequence acquired on a ChemStation or Agilent OpenLAB ICM, is
reviewed in the CDS first. The OpenLAB summary report is created for this
single sequence only.
Multiple Sequence Summary Report

Multiple sequences are acquired over time (days to weeks). A user
searches for these sequences and creates a summary report from them.
Study/Project Summary Report

A large number of sequences (10s to 100s) are acquired over time (weeks
to months). A user searches for ALL data for these sequences and creates
a complex study summary report based on these data.
Page 45
Feb, 2009
Possible OpenLAB Intelligence Reports
Some Example Report Solutions to view, click

on the report
Single Sequence Report Directly in ChemStation:

Sequence overview, marking of manual integration, statisitc
calculation per calibration level / per compound
Diagnostic Report (Cross Sequence):

Based on diagnostic data (pressure), sequence overview
about pressure drops during a sequence series
Instrument Maintance Report (Cross Sequence):

Colum Usage Report, per column, per Instrument over the
time
Cross-Sequence Trend Charts (Cross Sequence):
cross sequence report for statistic calculations on various
compounds, per level
Page 46
Feb, 2009
Report Templates
A report template defines

Which data, results and information are
reported on
How the data are sorted, filtered and
grouped
How additional values and results are
calculated
How results are presented (tables,
trend-charts, etc.)
Formatting / Layout
Page attributes like size and orientation
Page header and footer content
Page 47
Feb, 2009
Interactive Reporting
Fields to enter or select

report parameter within the
final report
Dropdown lists for displaying

details within the final report.
First get an overview
second dig into the details Instrument_2

Instrument_3
Increase efficiency of data review

For demo videos please visit: http://www.agilent.com/chem/ol , Intelligence Reporter
Page 48
Feb, 2009
One Example Single Sequence OpenLAB IR
Report header with company logo
Sequence information
Sequence table
Results for calibration standards

per Level
Statistical calculations
Results for quality control samples,

grouped by sample name
Page 49
Feb, 2009
OpenLAB Intelligence Reporter in ChemStation
Two new icons present in the Data

Analysis View
Corresponding menu item in the
ECM Menu (Full Menu)
OLIR icons/menu only present, if
option installed within OpenLAB
ECM
Page 50
Feb, 2009
ChemStation OpenLAB Option with OpenLAB IR
Main Data flow for Single Sequence Reports
ChemStation User Actions ECM DB + Storage
1. Select report template for reporting
2. Store data in ECM

(ssizip)
3. Report preview / print
Publish report
templates on
reporting server
*Reporting DB and services may run on ECM servers
Page 51
Feb, 2009
Step 1: Set up Report Template for OpenLAB IR
Save the Report
template *.rdl with the
sequence.s file, as
part of the sequence
output dialog
After acquiring or
reprocessing the
sequence data, the
report can be created
in Data Analysis view
Report Templates are

under version control
Page 52
Feb, 2009
Step 3: Generate an OpenLAB Intelligence Reporter
In Data Analysis use menu or icon

to generate OpenLAB IR
The data need to be present in the

Navigation Table
OLIR icons/menu only present, if

option installed within OpenLAB
ECM
Note: it is yet not possible to

generate the OpenLAB IR
automatically at the end of a
sequence. User Action is required.
Page 53
Feb, 2009
Information on ChemStation
Documentation can be found on the Agilent website
http://www.chem.agilent.com/Scripts/PDS.asp?lPage=61233
Product Datasheet
Specification
Application Notes
Manuals

http://www.chem.agilent.com/Scripts/PDS.asp?lPage=61233
Manuals can be found your ChemStation Installation DVD

Getting Started with New ChemStation Workflow
PartNo.G2170-90042
Understanding your ChemStation
PartNo. G2070-91125
OpenLAB Option
PartNo.G2170-90233
Software Status Bulletin

http://www.chem.agilent.com/en-US/Support/Downloads/Patches/Pages/default.aspx
Customer Trainings (NorthAmerica)
http://www.chem.agilent.com/cag/training/northam/index.asp
Page 54
March,
Feb, 2008
2009
Who to contact for more information about
OpenLAB and Agilent software products
1. Agilent Account Managers (sales)
2. Agilent Informatics Product Specialists
Eastern US - Marc Mandelbaum 302-683-7149
Pacific Coast (CA, WA, OR) - Spencer Tse 408-553-3655
Midwest and South - Johnathon McSayles 847-944-6019
Midwest /West/Latin America Stephen Brown 847-944-6461
Page 55
Feb, 2009
Learning Products North America Course
Catalog
Users needing to increase productivity in the lab by utilizing both standard and
advanced features available in the Agilent GC/LC ChemStation may want to
attend one of the following courses:
H2606A - ChemStation for GC Data Analysis and Reporting (2 days)
H5928A - Agilent HPLC (2D) Data Analysis and Reporting (2 days)
Course Features
Data acquisition and method creation

Data analysis including integration and calibration
Sequencing
Reporting
For more information concerning course content, dates and locations, please visit:
http://www.chem.agilent.com/en-US/education/en-us/classroomtraining/Pages/Courselisting.aspx
Page 56
Feb, 2009
Learning Products European Course Catalog
Users needing to increase productivity in the lab by utilizing both standard and
advanced features available in the Agilent GC/LC ChemStation may want to
attend one of the following courses:
H4033A Agilent HPLC (3D) Method&Run Control, Data Analysis and Reporting (4 days)
H5928A Advanced User Training, Quantification and Result Reporting (2 days)
Course Features
Data acquisition and method creation

Data analysis including integration and calibration
Sequencing
Reporting
For more information concerning course content, dates and locations, please visit:
http://www.chem.agilent.com/en-US/education/pages/homepage.aspx
Page 57
Feb, 2009
QUESTIONS?
Page 58
Feb, 2009

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ChemStation E-Seminars

15. Oct. 2008 ChemStation Data Storage Concept Steven Brown

04. Feb. 2009 Various Reporting in Chemstation Steven Brown

ChemStation Reports in Data Analysis

General Reports (Single Runs/Sequence Summary)

System Suitability and Noise Caclucations

Spectra Library and Purity Reports

ChemStation Reports in Report Layout (Custom Reports)

Other Reporting Solutions

Agilent New Reporting Solution: OpenLAB Intelligence Reporter

Identify Peaks, Calculate

The Sequence Summary Report

For more complex calculations,

System Suitability Report

9Check the performance of

Baseline noise and drift can be

Six times the standard deviation of the linear regression

noise = slope = drift

Noise as maximum peak to minimum peak distance

Performance Performance + Noise

Edit Noise Range dialog box.

Before the data is acquired, specify void time or

1.396 1.571 - 1 0.36218 734 d 1 166 x Biphenyl

u - compound identified at the upslope, Purity factor exceeds threshold.

Instrument Conditions Peak Purity Plots

Header RPTHEAD.TXT Quantitative Results

GLP + Detail + Spectrum

Using the combination CTRL+C und CTRL+V it is possible to directly

New section have to be added here.

To activate, click on the Triangle.

Identify the position of each section by moving the lower border

Pointer Graphic Table Text Number Page

Create enough white space to

One Macro file is already present:

First Save the Template, and than

Export of analytic data to *.csv or *.xls

Macro Solution Excel Reports

ChemStation B.04.01 with :

General Functionality (New) Regulatory Compliance (OpenLAB)

Signal overlay (incl. ECM data) Mandatory log-in/connection to ECM

Partial acquisition sequence Session Lock (time out)

Improved ECM workflow Granular ChemStation user roles and

Advanced Reporting Method audit trail functionality

Best control of Agilent Instruments ChemLaunch (Citrix Terminal Server)

Store all data/reports centrally Reprocess from anywhere

ChemStations LC, GC, CE, A/D, LCMS, GCMS, ICPMS*, UV-Vis*

Reports from any Instrument*

Single Sequence OpenLAB Summary Report

Multiple Sequence Summary Report

Study/Project Summary Report

Some Example Report Solutions to view, click

Single Sequence Report Directly in ChemStation:

Diagnostic Report (Cross Sequence):

Instrument Maintance Report (Cross Sequence):

A report template defines

Fields to enter or select

Dropdown lists for displaying

First get an overview

Export of analytic data to .csv or .xls

ChemStations LC, GC, CE, A/D, LCMS, GCMS, ICPMS, UV-Vis