Analyse

MGRefsMaster
Reference Calibrations
Version 2006
Copyright © 2006 by MKS Instruments, Inc.
All rights reserved. No part of this work may be reproduced or transmitted in any form or by any
means, electronic or mechanical, including photocopying and recording, or by any information
storage or retrieval system, except as may be expressly permitted in writing by MKS Instruments,
Inc.
ii
Chapter One: Installation Table of Contents
Table of Contents
Table of Contents............................................................................................................1
List of Figures.................................................................................................................4
List of Tables ..................................................................................................................5
Chapter One: Installation .............................................................................................................6

Requirements ..................................................................................................................6
Important ! ......................................................................................................................6
Installation ......................................................................................................................6
Method (Recipe) Creation...............................................................................................7
Implications for Pre-Existing Customer Methods and Recipes ......................................7
Updated Calibrations from previous MGRefsMaster release (2001) .............................8
Chapter Two: General Information..............................................................................................9

Introduction.....................................................................................................................9
Definition of Traceability ...............................................................................................9
Definition of Accuracy and Uncertainty.........................................................................9
Total Uncertainty Calculation.........................................................................................10
General Law of Propagation of Uncertainties ...................................................10
Uncertainty for gas measurements.....................................................................10
Uncertainty for liquids measurements (Syringe Pump).....................................11
Uncertainty for other calibrations ......................................................................12
Calibration Interpolation General Guidelines .................................................................12
Broad absorbers (linewidth > 5 cm-1, which is ~ 10 times the resolution) ........12
Narrow / mix absorbers (linewidth < 5 cm-1 somewhere in analysis
region)................................................................................................................12
Calibration Settings General Guidelines............................................................13
Possible Causes for High Concentration Residuals ...........................................13
Shape of Calibration Curve................................................................................13
Chapter Three: Reference Calibrations List.................................................................................14

References Calibrations List ...........................................................................................14
Embedded Information ...................................................................................................14
1
Table of Contents Chapter One: Installation
Comparison with Previous MGRefsMaster Release.......................................................15

List of Calibrations Setups..............................................................................................15
Key..................................................................................................................................16
Detailed List....................................................................................................................16
Appendix A: Combustion Calibrations (150oC) ..........................................................................37

General Information........................................................................................................37
Equipment Used..............................................................................................................37
General Measurement Conditions...................................................................................38
Gaseous Standards Procedure .........................................................................................38
Water Calibration Procedure...........................................................................................41
Jet Fuel A Calibration Procedure ....................................................................................42
Infrared Analysis Standards............................................................................................42
Appendix B: Gas Calibrations (M supplier) ...............................................................................44

Equipment Used..............................................................................................................44
Static Standards Preparation Procedure ..........................................................................45
Dilution System ..............................................................................................................45
Calculation of Uncertainty..............................................................................................46
Traceability .....................................................................................................................46
Appendix C: Liquids Calibrations (Syringe Pump) .....................................................................47

Equipment Used..............................................................................................................47
Measurement Conditions ................................................................................................47
Traceability .....................................................................................................................48
Appendix D: Liquids Calibrations (Vacuum Rack).....................................................................49

Equipment Used..............................................................................................................49
Measurement Conditions ................................................................................................49
Traceability .....................................................................................................................50
Appendix E: Theoretical Calibrations (HITRAN).......................................................................51

Program Used .................................................................................................................51
Simulation Conditions ....................................................................................................51
2
Chapter One: Installation Table of Contents
Uncertainty......................................................................................................................51
Appendix F: “Gasmate” Calibrations ..........................................................................................52

Traceability .....................................................................................................................52
Appendix G: Third-Party Calibrations.........................................................................................53

General Information........................................................................................................53
Specific Calibrations Information...................................................................................53
Appendix H: Gas Calibrations (S supplier) .................................................................................54

Equipment Used..............................................................................................................54
Traceability .....................................................................................................................54
3
List of Figures Chapter One: Installation
List of Figures
Figure 1: Information available for a specific calibration............................................................14

Figure A-1: Experimental setup for the dilution and measurement of calibration gases
contained in cylinders. All transfer lines are stainless steel. ...................................39
Figure A-2: Experimental setup for the dilution and measurement of water. The water
bath is stirred constantly and temperature controlled..............................................41
Figure A-3. Experimental setup for the measurement of jet fuel. All sample lines and
valves feeding the instrument are maintained at 180 °C to maintain complete
vaporization of the sample. .....................................................................................42
Figure B-1. Dilution system. Rc=restrictor span gas (sample gas). Rz=restrictor zero gas
(purified nitrogen). ..................................................................................................45
Figure C-1. Experimental setup for the liquid calibrations using a syringe pump.......................48
Figure D-1. Experimental setup for the liquid calibrations using a glass vacuum rack...............50
4
Chapter One: Installation List of Tables
List of Tables
Table 1. Possible shapes of calibration curves.............................................................................. 13

Table 2. Reference calibrations List. ............................................................................................. 35
Table A-1. Combustion compounds and cylinders used to generate calibrations. ........................ 40
5
Requirements Chapter One: Installation
Chapter One: Installation
This chapter indicates how to install the reference calibrations library, and is divided into the
following sections:
• Requirements
• Important!
• Installation
• Method (Recipe) Creation
• Implications for Pre-Existing Customer Methods and Recipes
• Updated calibrations from previous MGRefsMaster release (2001)
Requirements
• 1.1 Gb of free disk space

• MG2000 Software Version 6.0 and newer
Important !
Note Calibrations and actual spectra that were present in the previous
release of the MGRefsMaster library might have been slightly
modified in the present release. Refer to page 7 for implications.
Installation
Note If the installation is an upgrade, ensure that you remove (and backup)
all the files in your old C:\OLT\MGRefsMaster folder, or rename the
whole folder (such as for example C:\OLT\MGRefsMaster 2001).
To install the reference calibrations library, insert the MGRefsMaster setup CD and follow the
instructions of the installer. You will be prompted to select the folder (default is C:\OLT) in
which to save the library. It is highly recommended to keep the default path (the library will then
be saved under C:\OLT\MGRefsMaster), as otherwise calibrations will ask for file paths when
edited. The installation will take several minutes to complete.
6
Chapter One: Installation Method (Recipe) Creation
Within the MGRefsMaster library folder, the directory tree is structured so that each compound
has its own folder, with calibration files (*.LRF) and reference spectra (*.LAB) for each
temperature stored in separate sub-folders. The LRF and LAB files have the read-only attribute in
order to prevent accidental data corruption.
Note
The LRF and LAB files have the read-only attribute in order to
prevent accidental data corruption.
Method (Recipe) Creation
It is important not to overwrite reference calibrations. The Method Builder Utility from the
MG2000 Software can be used to select gases and copy the corresponding references (LRFs) to a
new location for use by the MG2000 software. After creating a method with the Method Builder
(see MG2000 Software Manual), the read-only attribute is cleared for the copied references so
modifications can be made using the Create Gas Calibration Utility (see MG2000 Software
Manual).
Implications for Pre-Existing Customer Methods and Recipes
The installation will have no influence on calibrations currently used in methods or recipes, as
long as the calibrations are not resaved in the calibration editor of MG2000. If calibrations are
resaved, results might differ slightly because the lab files used (located in MGRefsMaster) might
have been slightly modified (e.g., baseline corrected for better results). It is recommended that
calibrations be resaved for best results.
Note Calibrations used in existing methods or recipes will not be changed

unless they are resaved. If they are resaved, results might be slightly
different. It is recommended that calibrations be resaved for best
results.
If calibrations from the new 2006 library are being used to replace calibrations in customer
methods or recipes, concentration results might differ slightly because the calibrations might have
different analysis regions, “picket fencing”, etc. Also, the calibration interpolation method might
have been updated.
Note If calibrations from the new 2006 library are being used to replace
calibrations in customer methods or recipes, concentration results
might differ slightly because the calibrations might have different
analysis regions, “picket fencing”, interpolation method, etc…
7
Updated Calibrations from previous MGRefsMaster Chapter One: Installation
For best results, it is recommended to always use the most updated methods or recipes made
available by MKS, as calibrations have been “tuned” to work together, and account for possible
compound interferences. Calibrations (e.g. LRF files) from MGRefsMaster should be only
considered as a “starting point”. Typical methods are included in the directory C:\OLT\Methods
2006.
Note For best results, it is recommended to always use methods or recipes

made available or reviewed by MKS Applications Personnel instead
of the calibrations directly from MGRefsMaster. Typical methods
are included in the directory C:\OLT\Methods 2006.
Updated Calibrations from previous MGRefsMaster release

(2001)
Note that it is possible that spectra LAB files (used in a calibration from a customer method for
example) were present in the previous release of the library, but are not present in the new library.
This case will arise if the calibration was redone, and new, more accurate spectra are now used in
MGRefsMaster (such calibrations include formaldehyde, acetone, etc…). In that case, it is
recommended to open the Calibration Editor from the MG2000 Software, load the original
calibration without the original spectra by selecting “Cancel” when prompted to locate the path of
LAB files, then select “OK” on the “Load calibration without LAB files” dialog box, load the
new spectra from the MGRefsMaster 2006 library, and resave the calibration.
Note If LAB files that were used in an existing calibration are not present
in the new 2006 library, it is recommended to resave the calibration
with the new spectra from MGRefsMaster 2006.
Compound Comments
Acetone New calibrations read ~12% lower.
Formaldehyde New calibrations read lower (note that formaldehyde can polymerizes in gas
cylinders, which can induce calibrations errors).
Isopropanol New calibrations read ~15% lower.
Methanol New calibrations read ~15% lower.
Table 1. Updated calibrations from previous MGRefsMaster release (2001).
8
Chapter Two: General Information Introduction
Chapter Two: General Information
This chapter provides general information about the reference calibrations, and is divided into the
following sections:
• Introduction
• Definition of Traceability
• Definition of Accuracy and Uncertainty
• Total Uncertainty Calculation
• Calibrations Interpolation Guidelines
Introduction
Various experimental setups were used to develop the reference calibrations, and are described in
the Appendices. The general concepts described below are used for all the calibrations.
Definition of Traceability
Traceability requires the establishment of an unbroken chain of comparisons to stated references.

Some calibrations in this library are NIST-traceable, while others are traceable to a gas supplier
standard, and others are not traceable altogether.
There are two types of Traceability:
• Direct Traceability: The development of a calibration using a NIST SRM, NTRM or NMI
Standard.
• Indirect Traceability: The development of a calibration using another calibration that is
directly traceable to NIST SRM, NTRM or NMI Standard.
See “Chapter Three: Reference Calibrations List” for specific information for each calibration.
Definition of Accuracy and Uncertainty
The terms “Accuracy” and “Uncertainty” are used interchangeably, and are defined as follows:
the accuracy is the expanded relative uncertainty (as defined by NIST, at the 95% confidence
level)i , and is reported in ±U, where U is in %.
i http://physics.nist.gov/cuu/Uncertainty/basic.html
9
Total Uncertainty Calculation Chapter Two: General Information
Total Uncertainty Calculation
The total uncertainty is estimated using the law of propagation of uncertainties. Depending on
whether a standard is directly measurable or not, the uncertainty is calculated as described below.
General Law of Propagation of Uncertainties

For a quantity M which is the product/division of several parameters (A, B, C), such as, for
example:
M=(A×B)/C
The total relative uncertainty UM can be calculated as:
U M = U A2 + U B2 + U C2 (1)
Where UA, UB and UC are the expanded relative uncertainties of parameters A, B and C.
Uncertainty for gas measurements

For gas measurements where an independent Gas Standard (i.e., a different cylinder than the one
used to create the calibration) can be directly measured into the instrument, the calibration
uncertainty Ucal is calculated as follows:
U cal = U s2 + U gscr
2
+ U p2 + U PT
2
(2)
Us = Uncertainty from the Gas Standard (i.e., the cylinder used to create the calibration curve)
Ugscr = Independent Gas Standard Calibration Residual (defined as the difference between the
measured Gas Standard and its interpolated prediction). This uncertainty is due to the calibration
curve (representing uncertainties in dilution, etc). If no independent gas standard data are
available, the maximum calibration residual from the curve is sometimes used.
Up = Uncertainty from the compound measurement precision (related to the FTIR instrument
measurement noise only, as the gas standard is directly fed into the instrument).
UPT = Uncertainty from pressure and temperature measurements within the instrument used to
create the calibration.
Calibration with no independent gas standard - For a standard calibration where no independent
gas standard is available, typical values for these parameters are:
Us =2%, Ugscr ≤ 4%, Up =1%, UPT =1%, which yields UT=4.7%
Note that the value of 4% for Ugscr is a conservative estimate.
Note When no independent gas standard data was available to calculate the
exact uncertainty for a specific gas calibration, the uncertainty is
reported to be ± 5%.
10
Chapter Two: General Information Total Uncertainty Calculation
Calibration with independent gas standard - For a calibration where an independent gas standard
was available, typical values for these parameters are:
Us =2%, Ugscr ≤ 2%, Up =1%, UPT =1%, which yields UT=3.2%
Note When an independent gas standard was available and Ugscr is found to
be less than 2%, the uncertainty is reported to be ± 3%. If Ugscr is
larger than 2% but less than 4%, the uncertainty is reported to be ±
5%.
Uncertainty for liquids measurements (Syringe Pump)

The syringe pump apparatus was tested against certified cylinders from Scott’s Specialty Gases of
methanol, ethanol, toluene and benzene. The syringe pump calibrations read the certified
cylinders within the accuracy of the cylinders (±2%). As a result, the absolute accuracy of the
syringe pump setup was confirmed. The total uncertainty is calculated from the uncertainty of the
MFC (mass flow controller), the uncertainty due to the interpolation curve, the syringe pump
setup reproducibility and the pressure/temperature uncertainty. Calibrations developed using the
syringe pump method are indirectly traceable to Scott’s Specialty Gases certified cylinders.
U cal = U MFC
2
+ U cr2 + U reprod
2
+ U PT
2
(3)
UMFC = Uncertainty from MFC.

Ucr = Uncertainty from calibration curve residuals.
Ureprod = Uncertainty due to the reproducibility of the whole setup (syringe, flow, instrument
etc…). Calculated as the uncertainty of repeat concentration measurements, divided by the
square root of the number of points in the linear curve. The uncertainty of repeat measurements
was found experimentally to be ~ 4%. The number of points in the curve is usually 4 and more,
which brings Ureprod = 4/√4 = 2%.
UPT = Uncertainty from pressure and temperature measurements within the instrument used to
create the calibration.
Typical values for these parameters are:
UMFC =2%, Ucr ≤ 3%, Ureprod = 2%, UPT =1% which yields UT=4.2%
Note For calibrations created using the syringe pump, the uncertainty is
reported to be ± 5%.
11
Calibration Interpolation General Guidelines Chapter Two: General Information
Uncertainty for other calibrations
Note When no data were available to calculate the exact uncertainty for a
specific calibration, the uncertainty is reported to be ~ ± 5%. In
some cases, the uncertainty was increased because of discrepancies
with measured data.
Calibration Interpolation General Guidelines
The following paragraph describes the general methodology to determine the type of interpolation
chosen for the calibration curves in this library. The type and degree of interpolation depend on
the shape of the absorbance peaks. While a linear interpolation is most often used, different
interpolation methods are sometimes needed for narrow absorbers. The general guidelines that
were followed to determine the calibration interpolation for the calibrations in the MGRefsMaster
library are provided below.
Broad absorbers (linewidth > 5 cm-1, which is ~ 10 times the resolution)

• If the Absorbance is less than 0.5 A.U., a linear interpolation is always used.
• If the Absorbance is larger than 0.5 A.U., and a linear interpolation gives high
concentration residuals values (typically higher than 3%), a check using another broad
absorption region (with absorbance less than 0.5 A.U.) is performed. If a linear
interpolation gives low concentration residuals (i.e., less than 3%), this means that the
concentration data are reliable, but the spectra at high absorbance levels might not be (the
problem might be detector non-linearity, which comes from a range of absorbance level
that is too wide). In that case, a spline interpolation might be used to reduce the
concentration residuals, or a different analysis region might be selected. Alternatively, if
high concentration residuals are still present when using a low absorbance level analysis
region, this means that there are concentration outliers. In that case, the linear
interpolation is kept, and the concentration outliers are, if possible, removed.
Narrow / mix absorbers (linewidth < 5 cm-1 somewhere in analysis region)

For these compounds, a polynomial order larger than linear might be used, although the default is
still a linear interpolation (especially if only a few narrow linewidths are present over a broader
absorbance).
• The polynomial order is typically increased in order to reduce the maximum
concentration residual as much as possible. To keep the order as low as possible and to
avoid over-fitting, the last order which gives a significant improvement in the
concentration residuals from the previous order is being selected. In all cases,
polynomial orders greater than the number of concentration data points minus one are
never used. For example, if three concentrations are used to create the calibration, such
as 10 ppm, 20 ppm and 30 ppm, the maximum polynomial order used is 2 (quadratic).
• If there are still high concentration residuals with a quartic polynomial, but the data seem
sound (e.g., linear interpolation with other analysis region), a spline interpolation is used.
12
Chapter Two: General Information Calibration Interpolation General
This may mean that the concentration range for the calibration is too large for a
polynomial interpolation. Creating two separate calibrations with two independent
analysis regions may be appropriate.
Calibration Settings General Guidelines

Baseline Correct – No default. The setting which minimizes the maximum concentration
residual should be chosen.
Force Through Zero – Default is ON, unless looking at a high concentration calibration only,
where the (0,0) point might induce errors.
Excludes zero conc – Default is OFF unless looking at a high concentration calibration only,
where the (0,0) point might induce errors.
Min % residuals – Default is OFF if dilution was used, in which case the highest concentrations
are probably more accurate. Value should be ON if all the concentrations have the same absolute
(in %) accuracy.
Quant w/ highest – Default is OFF, but setting can be ON for broad absorbers, where the
Absorbance for the highest concentration is less than 1.5 A.U.
Possible Causes for High Concentration Residuals

Possible reasons for high concentration residuals values are: detector non-linearity, dilution
inaccuracy, condensation, and the presence of contaminants. When dealing with detector non-
linearity and dilution inaccuracy, it is recommended to reduce the concentration range in the
calibration (or create multiple calibrations). When dealing with condensation and presence of
contaminants, it is recommended to use only the higher concentration levels to determine the
calibration curve.
Shape of Calibration Curve

Calibrations curve cannot have an upward slope (see below) with increasing concentration, but
can display a downward slope for narrow absorbers. For broad absorbers, the calibration curve
should always be linear.
Upward slope. Not Downward slope Linear slope (all broad

physically sound. (saturation). Common, absorbers).
especially for narrow
absorbers.
Table 1. Possible shapes of calibration curves.
13
References Calibrations List Chapter Three: Reference Calibrations List
Chapter Three: Reference Calibrations List
This chapter is divided into the following sections:
• Reference Calibrations List

• Embedded Information
• Comparison with previous MGRefsMaster release
• List of Calibrations Setups
• Key
• Detailed list
References Calibrations List
The calibrations list is provided in the table on the following pages, and includes the compound
name, formula, CAS #, calibrations temperatures and comments, accuracy (in terms of 95%
confidence limit), reference to the Appendix describing the calibration setup, lowest
concentration and highest concentration points in the calibration, and traceability.
Embedded Information
Complete information about each calibration is embedded in the LRF calibration file, and is
accessible using a version of the MG2000 software 06.30 or higher. In order to access this
information, the user needs to click on “INFO” in the Calibration Editor. Information about
accuracy, traceability, etc. is stored in that field (see example of info screen below).
Figure 1: Information available for a specific calibration.
14
Chapter Three: Reference Calibrations List Comparison with Previous
Comparison with Previous MGRefsMaster Release
The present library contains 205 compounds, while the previous release of MGRefsMaster (2001)
contains 84.
List of Calibrations Setups
Various setups were used to create calibrations, and are described in the Appendices.
Appendix A – Combustion Calibrations (150C)
Appendix B – Gas Calibrations (M supplier)
Appendix C – Liquids Calibrations (Syringe Pump)
Appendix D – Liquids Calibrations (Vacuum Rack)
Appendix E – Theoretical Calibrations (Hitran)
Appendix F – “GasMate” calibrations
Appendix G – Third-Party Calibrations
Appendix H – Gas Calibrations (S supplier)
15
Key Chapter Three: Reference Calibrations List
Key
CAS = CAS registry number from the American Chemical Society.

Info = Temperature and in some cases concentration range (e.g., “low”, “high”) information
Accuracy = Expanded (“2σ”) relative uncertainty (95% confidence limit).
± 5% = Calculated accuracy, obtained without independent standard available or with an
independent standard which is within 2 to 4% of its interpolated value.
± 3% = Calculated accuracy, obtained with an independent standard available and the
independent standard is within 2% of its interpolated value.
~ ± 5% = Estimated accuracy, obtained without accuracy calculation.
Appendix = Reference to the Appendix describing the apparatus on which the calibration was
created.
Pathlength = Pathlength used to create the calibration.
Lowest Concentration Point = Lowest concentration point using the pathlength indicated.
Note The lowest concentration point is not equivalent to the detection

limit. The detection limit is usually much lower than the lowest
concentration point. Data points at very low concentration (i.e.,
below the “lowest concentration point”) are not necessary because
calibrations are essentially linear in that region.
Highest Concentration Point = Highest concentration point using the pathlength indicated. In
order to determine the corresponding concentration on a system with a different pathlength, use
the following equation:
concentration 1× pathlength1 = concentration 2 × pathlength 2
For example, if the pathlength used to create a calibration was 5.6 m for a maximum
concentration level of 1000 ppm, the corresponding maximum concentration at a pathlength of
5.11m is 1096 ppm.
Scott (I) = Scott’s Specialty Gases Indirect Traceability
Scott ref = Scott’s Specialty Gases certified cylinder
Matheson = Matheson Tri-Gas Inc certified cylinder
Detailed List
16
Chapter Three: Reference Calibrations List Detailed List
Concentration
Concentration
Compound
Pathlength
Traceability
Appendix
Accuracy
Formula
Highest
Lowest
Name
Point
Point
CAS
Info
1,1,1-TRICHLOROETHANE C2H3CL3 71-55-6 150C ~ ±5% App. D 5.6 m 64 ppm 5113 ppm Scott ref
1,3 BUTADIENE C4H6 106-99-0 191C ±3% App. G 5.11 m 17 ppm 83 ppm Scott ref
1-1-1-2-
C2H2F4 811-97-2 150C ~ ±5% App. F 5.6 m 50 ppm 1000 ppm Scott ref
TETRAFLUOROETHANE
35C ~ ±5% App. F 5.6 m 50 ppm 1000 ppm Scott ref
1-CHLORO-2-
C4H9CL 513-36-0 150C ±5% App. C 5.11 m 100 ppm 1000 ppm Scott (I)
METHYLPROPANE
1-CHLOROBUTANE C4H9CL 109-69-3 150C ±5% App. C 5.11 m 100 ppm 1000 ppm Scott (I)
202
1-HEPTALDEHYDE C7H14O 111-71-7 150C ~ ±5% App. D - 1662 ppm*m
ppm*m
2,4-TOLUENE DIISOCYANATE C9H6N2O2 584-84-9 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
2,6-DIMETHYL-4-HEPTANONE C9H18O 108-83-8 30C ~ ±5% App. D 5.6 m 26 ppm 134 ppm
2-CHLORO-2-
C4H9CL 507-20-0 150C ±5% App. C 5.11 m 100 ppm 1000 ppm Scott (I)
METHYLPROPANE
2-HEPTANONE C7H14O 110-43-0 150C ~ ±5% 5.6 m 245 ppm 3871 ppm
35C ±5% App. C 5.11 m 19 ppm 932 ppm Scott (I)
150C
±5% App. C 5.11 m 19 ppm 932 ppm Scott (I)
LOW
2-PENTANONE C5H10O 107-87-9 150C ±5% App. C 5.11 m 19 ppm 932 ppm Scott (I)
3-AMINOPROPYL
C6H17NO3SI 13822-56-5 150C ±5% App. C 5.11 m 19 ppm 932 ppm Scott (I)
TRIMETHOXYSILANE
17
Detailed List Chapter Three: Reference Calibrations List
ACETALDEHYDE C2H4O 75-07-0 150C ±5% App. C 5.11 m 47 ppm 932 ppm Scott (I)
ACETIC ACID C2H4O2 64-19-7 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
ACETONE C2H4O 67-64-1 191C ±5% App. C 5.11 m 186 ppm 932 ppm Scott (I)
~
150C App. D 5.6 m 84 ppm 3533 ppm
±15%
35C ~ ±5% App. D 5.6 m 101 ppm 101 ppm
ACETONITRILE C2H3N 75-05-8 150C ~ ±5% App. D 5.6 m 141 ppm 4696 ppm Scott ref
ACETOPHENONE C8H8O 98-86-2 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
ACETYLENE C2H2 74-86-2 150C ~ ±5% - 5.6 m 20 ppm 991 ppm
191C ±3% App. H 5.11 m 102 ppm 1016 ppm Scott ref
35C ~ ±5% - 5.6 m 20 ppm 991 ppm
ACROLEIN C3H4O 107-02-8 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
ACRYLIC ACID C3H4O2 79-10-7 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
ACRYLONITRILE C3H3N 107-13-1 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
ALLYL CHLORIDE C3H5CL 107-05-1 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
AMINOPROPYLAMINO
ETHYLTRIMETHOXY C8H22N2O3 5.11 m
1760-24-3 150C ±5% App. C 93 ppm 932 ppm Scott (I)
SILANE SI
18
AMINOPROPYLTRIETHOXY
C9H23NO3SI 919-30-2 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
SILANE
AMMONIA NH3 7664-41-7 150C ±5% App. A 5.11 m 3 ppm 1042 ppm
191C ±5% App. G 5.11 m 13 ppm 2995 ppm
150C
±5% App. A 5.11 m 208 ppm 10425 ppm
HIGH
35C
~ ±5% 1m 50 ppm 10000 ppm
HIGH
150C
±5% App. A 5.11 m 3 ppm 625 ppm
LOW
35C LOW ~ ±5% 1m 50 ppm 10000 ppm
ANISOLE C7H8O 100-66-3 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
ARSINE ASH3 7784-42-1 35C ~ ±5% App. B 5.6 m 5 ppm 105 ppm
BENZALDEHYDE C7H6O 100-52-7 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
BENZENE C6H6 71-43-2 191C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
BORON TRICHLORIDE BCL3 10294-34-5 35C ~ ±5% App. B 5.6 m 50 ppm 1000 ppm
BORON TRIFLUORIDE BF3 7637-07-2 150C ~ ±5% App. B 5.6 m 50 ppm 1000 ppm
35C ~ ±5% App. B 5.6 m 50 ppm 600 ppm
BROMOFORM CHBR3 75-25-2 150C ±5% App. C 5.11 m 19 ppm 932 ppm Scott (I)
BTBAS 186598-40-3 150C ±5% App. C 5.11 m 19 ppm 5590 ppm Scott (I)
19
~
BUTANE C4H10 106-97-8 150C App. G 5.11 m 9 ppm 4500 ppm
±10%
100
25C ~ ±5% - - 100 ppm*m
ppm*m
BUTYL ACETATE C6H12O2 123-86-4 150C ±5% App. C 5.11 m 19 ppm 932 ppm Scott (I)
BUTYRALDEHYDE C4H8O 123-72-8 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
150C
CARBON DIOXIDE CO2 124-38-9 ~ ±5% App. A 5.11 m 14 ppm 413 ppm NIST
CO2 PPM
35C PPM ~ ±5% 5.6 m 13 ppm 377 ppm NIST
50C PPM ~ ±5% 5.6 m 25 ppm 377 ppm NIST
150C
~ ±5% App. A 5.11 m 0% 20% NIST
CO2%
191C
±5% App. H 5.11 m 0% 23% Scott ref
CO2%
35C
~ ±5% 5.6 m 0% 18% NIST
CO2%
50C
~ ±5% 5.6 m 0% 18% NIST
CO2%
CARBON DISULFIDE CS2 75-15-0 150C ±5% App. C 5.11 m 932 ppm 7454 ppm Scott (I)
CARBON MONOXIDE CO 630-08-0 150C ~ ±5% App. A 5.11 m 3984 ppm 199200 ppm
150C
~ ±5% App. A 5.11 m 5 ppm 3984 ppm
(PPM)
35C CO
- App. E 1m 50 ppm 100000 ppm
(PPM)
150C CO
MID ~ ±5% App. A 5.11 m 200 ppm 19920 ppm
(PPM)
35C CO
MID - App. E 1m 50 ppm 100000 ppm
(PPM)
20
150C
CO% ~ ±5% App. A 5.11 m 0% 20%
HIGH
191C
±5% App. H 5.11 m 0% 8% Scott ref
CO%
191C CO
±5% App. H 5.11 m 4.8 ppm 5010 ppm Scott Ref
ppm
35C CO%
- App. E 1m 7500 ppm 100000 ppm
HIGH
CARBON TETRACHLORIDE CCL4 56-23-5 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
150C
CARBON TETRAFLUORIDE CF4 75-73-0 ~ ±5% 5.6 m 1 ppm 200 ppm Matheson
LOW
150C CF4 ~ ±5% App. B 5.6 m 105 ppm 10280 ppm
35C CF4 ~ ±5% App. B 5.6 m 89 ppm 10280 ppm
CARBONYL FLUORIDE COF2 353-50-4 150C - App. E 1m 50 ppm 5000 ppm
25C - App. E 5.11 m 20 ppm 20 ppm
35C - App. E 1m 80 ppm 5000 ppm
CARBONYL SULFIDE COS 463-58-1 150C - App. E 1m 1 ppm 10000 ppm
10000
191C - App. E - 1 ppm*m
ppm*m
CHLOROBENZENE C6H5CL 108-90-7 150C ~ ±5% App. D - 71 ppm*m 2303 ppm*m
CHLORODIFLUORO
CF2CL 75-45-6 150C - - 5.6 m 50 ppm 1004 ppm Scott ref
METHANE
CHLORODIMETHYL
C4H9CLSI 1719-58-0 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
VINYLSILANE
CHLOROFORM CHCL3 67-66-3 150C ±5% App. C 5.11 m 19 ppm 932 ppm Scott (I)
CHLOROPROPYL C9H21CLO3
5089-70-3 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
TRIETHOXYSILANE SI
CHLOROPROPYLTRI C6H15CLO3
METHOXYSILANE SI
21
CHLOROTRIFLUORO
CCLF3 75-72-9 150C ~ ±5% App. B 5.6 m 100 ppm 10000 ppm Matheson
METHANE
35C ~ ±5% App. B 5.6 m 100 ppm 10000 ppm Matheson
CHLOROTRIMETHYL
C3H9CLSI 75-77-4 150C ±5% App. C 5.11 m 47 ppm 932 ppm Scott (I)
SILANE
CROTONALDEHYDE C4H6O 4170-30-3 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
CYCLOHEXANE C6H12 110-82-7 150C ±5% App. C 5.11 m 19 ppm 932 ppm Scott (I)
DECAMETHYLCYCLO C10H30O5
PENTASILOXANE SI5
DECAMETHYLTETRA C10H30O3
SILOXANE SI4
DESFLURANE C3H2F6O 57041-67-5 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
DIBORANE B2H6 19287-45-7 35C ~ ±5% App. B 5.6 m 1 ppm 75 ppm
DICHLORODIMETHYL
C2H6CL2SI 75-78-5 150C ±5% App. C 5.11 m 19 ppm 932 ppm Scott (I)
SILANE
35C ~ ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
DICHLORODIPHENYL C12H10CL2
SILANE SI
DICHLOROETHYL
METHYLSILANE
DICHLOROMETHYL
PHENYLSILANE
22
DICHLOROMETHYL
CH4CL2SI 75-54-7 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
SILANE
DICHLOROMETHYL
VINYLSILANE
DICHLOROSILANE H2SICL2 4109-96-0 150C ~ ±5% 5.11 m 100 ppm 1000 ppm
35C ~ ±5% 5.11 m 219 ppm 1096 ppm
DIESEL 191C ~ ±5% App. G 5.11 m 29 ppm 4500 ppm
DIETHYLAMINE C4H11N 109-89-7 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
DIFLUOROMETHANE CF2H2 75-10-5 150C ~ ±5% App. F 5.11 m 5 ppm 110 ppm Praxair
35C ~ ±5% App. F 5.11 m 1 ppm 110 ppm Praxair
DIISOPROPYL ETHER C6H14O 108-20-3 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
DIMETHYL HYDRAZINE C2H8N2 57-14-7 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
DIMETHYL
C3H9O3P 756-79-6 150C ±5% App. C 5.11 m 19 ppm 932 ppm Scott (I)
METHYLPHOSPHONATE
DIMETHYL SULFOXIDE C2H6OS 67-68-5 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
DODECANE C12H26 112-40-3 150C ~±10% App. D - 626 ppm*m 5007 ppm*m
191C ~±10% App. C 5.11 m 20 ppm 1000 ppm Scott (I)
ENFLURANE C3H2CLF5O 13838-16-9 150C ±5% App. C 5.11 m 186 ppm 932 ppm Scott (I)
ETHANE C2H6 74-84-0 150C ~ ±5% App. F 5.11 m 50 ppm 50 ppm
191C ±5% App. H 5.11 m 100 ppm 1004 ppm Scott ref
23
ETHANOL C2H6O 64-17-5 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
150C ~
5.11 m 251 ppm 2039 ppm
high ±10%
ETHYL 3-
C7H14O3 763-69-9 150C ~ ±5% App. D 5.11 m 138 ppm 138 ppm
ETHOXYPROPIONATE
30C ~ ±5% App. D 5.11 m 51 ppm 105 ppm
ETHYL ACETATE C4H8O2 141-78-6 150C ±5% App. C 5.11 m 19 ppm 932 ppm Scott (I)
ETHYL BENZENE C8H10 100-41-4 191C ±5% App. C 5.11 m 186 ppm 932 ppm Scott (I)
150C ~ ±5% App. D 5.6 m 130 ppm 3970 ppm
30C ~ ±5% App. D 5.11 m 83 ppm 210 ppm
ETHYL ETHER C4H10O 60-29-7 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
ETHYL LACTATE C5H10O3 687-47-8 150C ±5% App. C 5.11 m 19 ppm 932 ppm Scott (I)
185C ~ ±5% 5.6 m 31 ppm 31 ppm
ETHYLENE C2H4 74-85-1 150C ~ ±5% App. A 5.11 m 17 ppm 504 ppm
191C ±3% App. G 5.11 m 7 ppm 100 ppm
35C ~ ±5% 5.11 m 22 ppm 110 ppm
35C ~ ±5% 5.11 m 2 ppm 110 ppm
ETHYLENE OXIDE C2H4O 75-21-8 150C ~ ±5% App. B 5.6 m 100 ppm 10400 ppm Matheson
35C ~ ±5% App. B 5.6 m 100 ppm 10400 ppm Matheson

ETHYLTRIACETOXY
C8H14O6SI 17689-77-9 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
SILANE
FORMALDEHYDE CH2O 50-00-0 150C ~ ±5% App. H 5.11 m 14 ppm 69 ppm Scott ref
24
191C ~ ±5% App. H 5.11 m 4 ppm 69 ppm Scott ref

FORMIC ACID CH2O2 64-18-6 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
GERMANE GEH4 7782-65-2 35C ~ ±5% App. B 5.6 m 5 ppm 100 ppm
GLYCIDOXYPROPYLTRIMET
HOXYSILANE
HALOTHANE C2HBRCLF3 151-67-7 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
HEPTANE C7H16 142-82-5 150C ±5% App. C 5.11 m 19 ppm 932 ppm Scott (I)
HEXAFLUOROETHANE C2F6 76-16-4 150C ~ ±5% App. F 5.6 m 80 ppm 999 ppm Scott ref
HEXAFLUORO
C3F6 116-15-4 150C ~ ±5% App. F 5.6 m 50 ppm 1010 ppm Scott ref
PROPYLENE
HEXAMETHYLCYCLOTRISIL
OXANE 5.11 m
C6H18O3SI3 541-05-9 150C ±5% App. C 54 ppm 1686 ppm Scott (I)
HEXANALDEHYDE C6H12O 66-25-1 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
HEXANE C6H14 110-54-3 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
HMDS C6H19NSI2 999-97-3 150C ~ ±5% App. D 5.6 m 54 ppm 1645 ppm
25
HMDSO C6H18OSI2 107-46-0 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
HYDROBROMIC ACID HBR 10035-10-6 150C - App. E 5.6 m 1 ppm 357 ppm
35C - App. E 1m 50 ppm 10000 ppm
HYDROCHLORIC ACID HCL 7647-01-0 150C - App. E 5.6 m 2 ppm 286 ppm
180C - App. E 5.6 m 1 ppm 893 ppm
191C - App. E - 1 ppm*m 2000 ppm*m
35C - App. E 1m 50 ppm 10000 ppm
50C - App. E 5.6 m 2 ppm 89 ppm
HYDROFLUORIC ACID HF 7664-39-3 150C - App. E 5.6 m 0 ppm 357 ppm
35C - App. E 1m 50 ppm 10000 ppm
50C - App. E 5.6 m 1 ppm 89 ppm
191C - App. E - 1 ppm*m 2000 ppm*m
HYDROGEN CYANIDE HCN 74-90-8 150C ~ ±5% App. F 5.6 m 58 ppm 967 ppm Scott ref
191C ~ ±5% App. G 5.11 m 12 ppm 20 ppm
5000 50000
HYDROGEN SULFIDE H2S 7783-06-4 150C - App. E - ppm*m ppm*m
5000 50000
191C - App. E - ppm*m ppm*m
ISO-OCTANE C8H18 540-84-1 150C ~ ±5% App. D 5.11 m 50 ppm 302 ppm
ISOBUTANE C4H10 75-28-5 150C ~ ±5% App. G 5.11 m 11 ppm 5000 ppm
ISOBUTANOL C4H10O 78-83-1 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
ISOBUTYL ACETATE C6H12O2 110-19-0 30C ~ ±5% App. D 5.11 m 37 ppm 193 ppm
ISOBUTYL KETONE C9H18O 108-83-8 30C ~ ±5% App. D 5.11 m 58 ppm 146 ppm
26
~
ISOCYANIC ACID HNCO 75-13-8 191C App. C 5.11 m 14 ppm 394 ppm -
±20%
ISOFLURANE C3H2CLF5O 26675-46-7 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
~
ISOPROPANOL C3H8O 67-63-0 150C App. D 5.6 m 107 ppm 3312 ppm
±15%
~
35C App. D 5.6 m 190 ppm 190 ppm
±15%
1100
JET FUEL (A) 150C - App. A - 1100 ppm*m
ppm*m
M-PYROL C5H9NO 872-50-4 150C ~ ±5% App. D 5.6 m 70 ppm 150 ppm
M-XYLENE C8H10 108-38-3 191C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
~
150C App. D 5.6 m 117 ppm 3961 ppm
±15%
~
30C App. D 5.11 m 84 ppm 211 ppm
±15%
METHACRYLOXYPROPYLTRI
METHOXYSILANE C10H20O5SI 2530-85-0 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
150C
METHANE CH4 74-82-8 ~ ±5% App. A 5.6 m 234 ppm 46452 ppm
HIGH
191C
HIGH ~ ±3% App. G 5.11 m 210 ppm 3143 ppm
35C
~ ±5% App. E 1m 50 ppm 100000 ppm
HIGH
150C
~ ±5% App. A 5.6 m 16 ppm 947 ppm
LOW
191C
±5% App. H 5.11 m 20 ppm 100 ppm Scott ref
LOW
35C LOW - App. E 1m 50 ppm 100000 ppm
METHANOL CH4O 67-56-1 191C ±5% App. C 5.11 m 19 ppm 932 ppm Scott (I)
150C ±5% App.C&D 5.11 m 19 ppm 564 ppm
35C ~ 15% App. D 5.6 m 117 ppm 117 ppm
27
METHYL ACETATE C3H6O2 79-20-9 150C ±5% App. C 5.11 m 19 ppm 932 ppm Scott (I)
METHYL ACRYLATE C4H6O2 96-33-3 150C ±5% App. C 5.11 m 19 ppm 932 ppm Scott (I)
METHYL CELLOSOLVE C3H8O2 109-86-4 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
METHYL CELLOSOLVE
C5H10O3 110-49-6 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
ACETATE
METHYL CHLORIDE CH3CL 74-87-3 35C ~ ±5% App. H 5.11 m 10 ppm 50 ppm Scott ref
METHYL ETHYL KETONE C4H8O 78-93-3 150C ~ ±5% App. D 5.6 m 59 ppm 3946 ppm
30C ~ ±5% App. D 5.11 m 114 ppm 288 ppm
METHYL FLUORIDE CH3F 593-53-3 150C ~ ±5% App. F 5.6 m 211 ppm 1055 ppm Scott ref
METHYL METHACRYLATE C5H8O2 80-62-6 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
METHYLENE CHLORIDE CH2CL2 75-09-2 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
METHYLTRIACETOXY
SILANE
METHYLTRICHLORO
CH3CL3SI 75-79-6 150C ±10% App. C 5.11 m 19 ppm 932 ppm Scott (I)
SILANE
METHYLTRIMETHOXY
SILANE
28

MIBK C6H12O 108-10-1 150C ~ ±5% App. D 5.6 m 12 ppm 3889 ppm
MOLYBDENUM 213
MOF6 7783-77-9 35C - App. C - 213 ppm*m Scott (I)
HEXAFLUORIDE ppm*m
N,N DIMETHYL FORMAMIDE C3H7NO 68-12-2 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
N-BUTANOL C4H10O 71-36-3 30C ~ ±5% App. D 5.11 m 55 ppm 280 ppm
N-BUTYL ACETATE C6H12O2 123-86-4 150C ~ ±5% App. D 5.6 m 26 ppm 2013 ppm
N-NITROSODIBUTYL
C8H18N2O 924-16-3 180C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
AMINE
N-NITROSODIETHYLAMINE
N-NITROSODIMETHYL
AMINE
N-NITROSODIPROPYL
AMINE
N-NITROSOMORPHOLINE C4H8N2O2 59-89-2 180C ±5% App. C 5.11 m 70 ppm 1827 ppm Scott (I)
N-NITROSOPIPERIDINE C5H10N2O 100-75-4 180C ±5% App. C 5.11 m 19 ppm 932 ppm Scott (I)
N-NITROSOPYRROLIDINE C4H8N2O 930-55-2 180C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
N-PROPANOL C3H8O 71-23-8 150C ±5% App. C 5.11 m 19 ppm 932 ppm Scott (I)
~
NITRIC ACID NHO3 7697-37-2 25C App. A 5.6 m 25 ppm 25 ppm
±10%
NITRIC OXIDE NO 10102-43-9 150C ~ ±5% App. A 5.11 m 10 ppm 2370 ppm Scott ref
35C - App. E 1m 50 ppm 10000 ppm -
NIST/
NITROGEN DIOXIDE NO2 10102-44-0 150C ~ ±5% App. A 5.11 m 7 ppm 410 ppm
SRS
191C low ±3% App. G 5.11 m 33 ppm 488 ppm
29
191C high ±3% App. G 5.11 m 33 ppm 1939 ppm

35C - App. E - 0 ppm*m 750 ppm*m -
NITROGEN TRIFLUORIDE NF3 7783-54-2 150C ~ ±5% App. B 5.6 m 5 ppm 150 ppm
35C ~ ±5% App. B 5.6 m 2 ppm 100 ppm
~
NITROUS ACID HNO2 7782-77-6 25C App. A 5.11 m 2 ppm 2 ppm
±10%
NITROUS OXIDE N2O 10024-97-2 150C ~ ±5% App. A 5.11 m 20 ppm 299 ppm
191C ~ ±5% App. G 5.11 m 13 ppm 200 ppm
500000
35C ~ ±5% App. C - 5 ppm*m Scott (I)
ppm*m
O-XYLENE C8H10 95-47-6 191C ±5% App. C 5.11 m 19 ppm 932 ppm Scott (I)
~
150C App. D 5.6 m 16 ppm 3849 ppm
±15%
~
30C App. D 5.11 m 84 ppm 211 ppm
±15%
OCTAFLUOROCYCLO
C4F8 115-25-3 150C ~ ±5% App. F 5.11 m 5 ppm 110 ppm
BUTANE
35C ~ ±5% App. F 5.11 m 1 ppm 110 ppm
OCTAMETHYLTRI
C8H24O2SI3 107-51-7 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
SILOXANE
OCTANE C8H18 111-65-9 150C ~ ±5% App. D 5.11 m 42 ppm 293 ppm
OMCTS C8H24O4SI4 556-67-2 150C ±5% App. C 5.11 m 93 ppm 7454 ppm Scott (I)
OXYGEN DIFLUORIDE OF2 7783-41-7 150C ~ ±5% App. G 5.6 m 312 ppm 2500 ppm BOC
OZONE O3 10028-15-6 150C - App. E 1m 80 ppm 5000 ppm
25C - 5.6 m 42 ppm 42 ppm
35C - App. E 1m 80 ppm 5000 ppm
P-XYLENE C8H10 106-42-3 150C ~ ±5% App. D 5.6 m 13 ppm 3684 ppm
30
30C ~ ±5% App. D 5.11 m 83 ppm 210 ppm

PENTAFLUOROETHANE C2F5H 354-33-6 25C ~ ±5% App. F 5.11 m 20 ppm 20 ppm Scott ref
PENTANE C5H12 109-66-0 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
PERFLUOROBUTANE C4F10 355-25-9 25C ~ ±5% App. F 5.11 m 20 ppm 20 ppm Scott ref
PERFLUOROPENTANE C5F12 678-26-2 25C ~ ±5% App. F 5.11 m 20 ppm 20 ppm Scott ref
PERFLUOROPROPANE C3F8 76-19-7 150C ~ ±5% App. F 5.11 m 42 ppm 1241 ppm Scott ref
PGME C4H10O2 107-98-2 150C ~ ±5% App. D 5.11 m 16 ppm 4280 ppm
PGMEA C6H12O3 108-65-6 150C ~ ±5% App. D 5.6 m 13 ppm 3693 ppm
30C ~ ±5% App. D 5.11 m 105 ppm 264 ppm
PHENOL C6H6O 108-95-2 150C ±5% App. C 5.11 m 114 ppm 1304 ppm Scott (I)
PHENYLTRICHLORO
SILANE
PHENYLTRIMETHOXY
SILANE
PHOSGENE CCL2O 75-44-5 150C ~ ±5% App. B 5.6 m 26 ppm 1000 ppm Scott ref
35C ~ ±5% App. B 5.6 m 89 ppm 1000 ppm Scott ref
PHOSPHINE PH3 7803-51-2 35C ~ ±5% App. B 5.11 m 11 ppm 548 ppm
PROPANAL C3H6O 123-38-6 191C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
PROPANE C3H8 74-98-6 150C ~ ±5% App. A 5.11 m 10 ppm 1011 ppm
102 25427
191C ~ ±5% App. H - Scott ref
ppm*m ppm*m
31
35C ~ ±3% App. G 5.11 m 10 ppm 2467 ppm NIST

23C ~ ±5% 5.6 m 101 ppm 101 ppm
~
PROPYLENE C3H6 115-07-1 150C App. A 5.11 m 33 ppm 124 ppm
±10%
~
191C App. G 5.11 m 26 ppm 194 ppm
±10%
25C ~ ±5% 5.6 m 101 ppm 101 ppm
150C ~
App. G 5.11 m 543 ppm 50000 ppm
HIGH ±10%
PROPYLENE OXIDE C3H6O 75-56-9 150C ±20% App. C 5.11 m 93 ppm 466 ppm Scott (I)
PROPYLTRICHLORO
SILANE
SEC-BUTYL ALCOHOL C4H10O 78-92-2 150C ~ ±5% App. D 5.6 m 211 ppm 211 ppm
30C ~ ±5% App. C 5.6 m 58 ppm 298 ppm Scott (I)
SEVOFLURANE C4H3F7O 28523-86-6 150C ±5% App. C 5.11 m 186 ppm 932 ppm Scott (I)
SILANE SIH4 7803-62-5 35C ~ ±5% App. B 5.6 m 3 ppm 75 ppm
SILICON TETRAFLUORIDE SIF4 7783-61-1 150C ~ ±5% App. F 5.6 m 25 ppm 200 ppm Scott ref
25C ~ ±5% 5.6 m 2 ppm 2 ppm
35C ~ ±5% App. F 5.6 m 10 ppm 200 ppm
STYRENE C8H8 100-42-5 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
SULFUR DIOXIDE SO2 7446-09-5 150C ~ ±5% App. A 5.11 m 101 ppm 1019 ppm
32

150C
SULFUR HEXAFLUORIDE SF6 2551-62-4 ~ ±5% App. G 5.11 m 1023 ppm 6823 ppm
HIGH
150C ~ ±5% App. F 5.11 m 11 ppm 55 ppm
25C ~ ±5% App. F 5.11 m 2 ppm 2 ppm
SULFUR TRIOXIDE SO3 7446-11-9 150C ~ ±5% App. G 5.6 m 250 ppm 250 ppm
SULFURIC ACID H2SO4 7664-93-9 150C ~ ±5% App. G 5.6 m 29 ppm 29 ppm
SULFURYL FLUORIDE SO2F2 2699-79-8 150C ~ ±5% App. B 5.6 m 107 ppm 10420 ppm
35C ~ ±5% App. B 5.6 m 106 ppm 10420 ppm
TCE C2HCL3 79-01-6 150C ~ ±5% App. D 5.6 m 135 ppm 4717 ppm
TEOS C8H20O4SI 78-10-4 150C ±5% App. C 5.11 m 19 ppm 932 ppm Scott (I)
TETRACHLORO
C2CL4 127-18-4 150C ±5% App. C 5.11 m 19 ppm 932 ppm Scott (I)
ETHYLENE
TETRACHLOROSILANE SICL4 10026-04-7 150C ~ ±5% App. D 5.11 m 50 ppm 1001 ppm
35C ~ ±5% App. D 5.6 m 100 ppm 1001 ppm
TETRAFLUORO
C2F4 116-14-3 35C ~ ±5% App. F - 28 ppm*m 336 ppm*m
ETHYLENE
TETRAHYDROFURAN C4H8O 109-99-9 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
TETRAMETHOXYSILANE C4H12O4SI 681-84-5 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
TETRAMETHYL SILANE C4H12SI 75-76-3 150C ±5% App. C 5.11 m 186 ppm 7454 ppm Scott (I)
THIONYL FLUORIDE SOF2 7783-42-8 150C ~ ±5% App. B 5.6 m 280 ppm 11030 ppm Matheson
33
35C ~ ±5% App. B 5.6 m 50 ppm 11030 ppm

TOLUENE C7H8 108-88-3 191C ±5% App. C 5.11 m 186 ppm 932 ppm Scott (I)
TRICHLOROMONOFLUOROM
CCL3F 75-69-4 150C ~ ±5% App. B 5.6 m 18 ppm 1813 ppm Matheson
ETHANE
35C ~ ±5% App. B 5.6 m 18 ppm 1813 ppm
TRICHLOROSILANE HSICL3 10025-78-2 150C ~ ±5% 5.6 m 18 ppm 918 ppm
35C ~ ±5% 5.6 m 50 ppm 1006 ppm
TRICHLOROVINYL
SILANE
TRIETHOXYSILANE C6H16O3SI 998-30-1 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
TRIETHYL PHOSPHATE C6H15O4P 78-40-0 150C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)
TRIETHYLBORANE C6H15B 97-94-9 25C - - 8 ppm*m 8 ppm*m
TRIFLUOROETHANE C2H3F3 27987-06-0 25C ~ ±5% App. F 5.6 m 18 ppm 18 ppm Scott ref
TRIFLUOROMETHANE CHF3 75-46-7 150C ~ ±5% App. F 5.6 m 30 ppm 999 ppm Scott ref
TRIMETHOXYSILANE C3H10O3SI 2487-90-3 150C ±5% App. C 5.11 m 19 ppm 932 ppm Scott (I)
TRIS(2
METHOXYETHOXY) C11H24O6SI 1067-53-4 150C ±5% App. C 5.11 m 19 ppm 466 ppm Scott (I)
VINYLSILANE
TUNGSTEN HEXAFLUORIDE WF6 7783-82-6 150C ~ ±5% App. F 5.6 m 41 ppm 471 ppm Scott ref
34
VINYL ACETATE
C4H6O2 108-05-4 150C ~ ±5% App. D 5.6 m 72 ppm 3045 ppm
VINYLTRIMETHOXY
SILANE
WATER H2O 7732-18-5 150C (%) ~ ±5% App. A 5.11 m 1% 54%
35C ~ ±5% App. A 5.11 m 1% 3%
50C ~ ±5% App. A 5.11 m 1% 3%
150C
~ ±5% App. A 5.11 m 5650 ppm 11951 ppm
(PPM)
191C ±5% App. G 5.11 m 2% 21%
Table 2. Reference calibrations List.
35
Detailed List
This page intentionally left blank.
36
Appendix A: Combustion Calibrations (150oC) General Information
Appendix A: Combustion Calibrations (150oC)
This chapter describes how the 150oCcombustion calibrations were obtained. The following items
are described in this chapter:
• General Information
• Equipment Used
• General Measurement Conditions
• Gaseous Standards Procedure
• Water Calibration Procedure
• Jet Fuel A Calibration Procedure
• Infrared Standards Analysis Standards
General Information
The general procedures outlined in the document follow, whenever possible, the EPA reference
“Protocol For The Use of Extractive Fourier Transform Infrared (FTIR) Spectrometry For the
Analyses of Gaseous Emissions From Stationary Sources”i. In addition, we have also followed
the ASTM proposed method “Standard Test Method for Determination of Gaseous Compounds
by Extractive Direct Interface Fourier Transform Infrared (FTIR) Spectroscopy.” ii
Equipment Used
Gas Analyzer: MKS MG-2010 (S/N MG-04-008)

Gas Cell: MKS 20/20TM 5.11 Meter/ 230 cm3 fixed pathlength heated cell (150°C)
Detector: Infrared Analysis 0.25 mm LN2 cooled MCT (S/N B-0098), digitally linearized
Pressure Transducer: OMEGA PX213-030A5V (SN l081883) ± 0.7% effective uncertainty
(Dominated by digitization of the signal by the instrument)
Gas Dilution System: OLT Gasmate (S/N 0001)
Mass Flow Controller Data: The mass flow controllers used were Millipore model FC-280
AKZ (± 1% Full Scale). The zero points on the MFC’s were checked daily and adjusted as
necessary.
i http://www.epa.gov/ttn/emc/ftir.html
ii ASTM Designation D 6348-Revision #1
37
General Measurement Conditions Appendix A: Combustion Calibrations (150oC)
Gasmate MFC # Range Serial Number Calibration date

1 (Cal Gas 1) 0-5 SLM N2 AW910325 02/22/2000
2 (Cal Gas 2) 0-1 SLM N2 AW9106406 02/22/2000
3 (Dilution) 0-5 SLM N2 AW9007187 02/22/2000
General Measurement Conditions
All reference spectra were obtained at a gas cell temperature of 150 oC and ambient pressure. The
instrument automatically recorded the pressure at the outlet of the cell and was stored along with
the spectra.
All spectra were obtained using an MKS 230cc/5.11 meter fixed pathlength gas cell. The reported
pathlength was validated using a 201 ppm CO sample that was compared to an identical
concentration sample generated from Hitran92 and deresolved to a 0.5 cm-1 nominal resolution.
Measurement of band areas confirmed the pathlength to within the uncertainty of the calibration
gas (±2%).
All spectra were obtained and stored as a single sided 0.5cm-1 interferogram, and a total of 200
scans (200 forward + 200 backwards) were collected for both the sample and background. All
data was processed using Medium Norton-Beer apodization.
At the start of each day, and periodically throughout the day, the mass flow controller zeros were
checked and adjusted if necessary. The procedure followed the recommended practices supplied
with the controllers.
Gaseous Standards Procedure
Gaseous reference spectra were obtained over a range of concentrations by diluting the calibrated
gas standard with high purity nitrogen using the Gasmate dilution system. Figure A-1 is a
schematic of the calibration system, while Table A-I lists the compounds and cylinders measured
for the combustion references using this setup. The Gasmate contains three mass flow controllers
(MFC) that are controlled automatically by computer. Two MFC’s are used for the gas standard
while the third is set to run the nitrogen diluent. The software requires a table of user defined
MFC set points that are used to set the flow rates during the automated collection of reference
spectra. In the case of calibration gases that have a different calibration factor than nitrogen, these
factors are applied to the reported flow rate in order to obtain accurate dilution factors. During
collection, the flow rates are stabilized, and a total of 10 gas cell volumes are allowed to flow
through the gas cell to insure a representative sample is contained within the cell. The MFC
setpoints, reported flows, calibration gas concentration, cell temperature and pressure, as well as
the instrument diagnostics are all recorded and stored with each spectra to provide an audit trail.
The instrument diagnostics contains all information on the performance and operating state of the
spectrometer, including the instrument operating resolution, number of scans, and detector
linearizer values. Prior to connecting a regulator to a gas cylinder, the regulator and transfer line
are purged with nitrogen for 15 to 30 minutes in order to flush the regulator of contaminants
(primarily water). The regulator is then connected to the gas cylinder while nitrogen is flowing
38
Appendix A: Combustion Calibrations (150oC) Gaseous Standards Procedure
through it to minimize contaminants. For those gases that are extremely susceptible to
degradation, the calibration gas is allowed to flow through the system for 30 minutes in order to
passivate the transfer lines. In order to confirm the stability of the system, multiple spectra are
recorded at each dilution level. Lastly, in order to insure the correct dilution and operation of the
calibration gas MFC’s, samples were recorded at the same flow rate (1 slpm typically) using the
two controllers. In all cases, the results were within the stated uncertainty of the controllers.
Figure A-1: Experimental setup for the dilution and measurement of calibration gases contained
in cylinders. All transfer lines are stainless steel.
39
Gaseous Standards Procedure Appendix A: Combustion Calibrations (150oC)
Compound Cylinder Concentration Expiration Traceability Date

Serial Number Calibration
(uncertainty) Date
Taken
CO2 ALM066489 20% ± 1% 11/30/2000 NIST 03/08/2000
CO2 1A015334 413 ppm ± 2% 04/06/2000 NIST 03/09/2000
CO - 100% - - 04/05/2000
CO ALM009774 1000 ppm ± 2% 03/02/2002 NIST 04/05/2000
CO ALM056262 2530 ppm ± 2% 07/25/2001 NIST 04/05/2000
CO BLM001024 201 ppm ± 2% 02/09/2001 NIST 04/05/2000
CO ALM064643 50.5 ppm ± 2% 07/25/2001 NIST 04/05/2000
NO ALM024244 2506 ppm ± 2% 07/27/2001 Scott Ref 03/03/2000
NO ALM037678 395 ppm ± 2% 12/02/2001 Scott Ref 03/17/2000
NO ALM015716 20.5 ppm ± 2% 07/22/2001 Scott Ref 03/08/2000
NO2 ALM055490 407 ppm ± 2% 04/01/2000 NIST/SRS 03/08/2000
NO2 ALM015485 196 ppm ± 2% 11/29/2001 Scott Ref 03/17/2000
N2O 1A014288 1001 ppm ± 2% 06/10/2001 Scott Ref 03/09/2000

SO2 ALM002872 2020 ppm ± 2% 06/10/2001 Scott Ref 03/17/2000
SO2 AAL15513 404 ppm ± 2% 03/29/2000 NIST/SRS 03/17/2000
CH4 1C3415 4.99 % ± 1% 03/24/2001 NIST 03/08/2000
CH4 ALM028234 5064 ppm ± 2% 03/02/2002 NIST 03/20/2000
CH4 1A0113539 499 ppm ± 2% 03/25/2001 NIST 02/25/2000
Ethylene 1A023364 498 ppm ± 2% 03/30/2000 NIST 03/06/2000
Acetaldehyde ALM065853 101 ppm ±2% 02/12/2001 Scott Ref 03/15/2000
NH3 ALM033075 10300 ppm ± 2% 06/13/2001 Scott Ref 03/10/2000
NH3 ALM060696 103 ppm ± 2% 12/20/2001 Scott Ref 03/10/2000
Table A-1. Combustion compounds and cylinders used to generate calibrations.
40
Appendix A: Combustion Calibrations (150oC) Water Calibration Procedure
Water Calibration Procedure
Figure 3 displays the experimental setup used to obtain the water calibrations. As indicated, high
purity nitrogen was passed through a bubbler containing deionized water at various temperatures.
The aluminum water bubbler was suspended in an aluminum pot filled with deionized water.
Heat rope was wrapped around the aluminum pot to control the temperature of the bath. Ice was
used to obtain temperatures below room temperature. The carrier gas was flowed through several
feet of copper tubing to the bubbler in order to preheat the gas. A shutoff valve is located after the
bubbler to prevent water interference during collection of the background spectrum. A second
length of copper tubing was used to preheat the diluent flow prior to mixing with the bubbler
stream to prevent condensation. The flow rate through the bubbler was fixed at 1 slpm to insure
complete saturation of the carrier gas stream with water. The water concentration was varied at
each temperature by changing the diluent flow alone. Spectra were obtained at temperatures of 6
o
C, 21 oC, 40 oC, 60 oC, and 82 oC. Background spectra were obtained by closing the shutoff valve
after the bubbler and flowing diluent alone.
Figure A-2: Experimental setup for the dilution and measurement of water. The water bath is
stirred constantly and temperature controlled.
When the water references were checked vs. known water concentrations from a prior field test
they were found to be approximately 5% high. The best explanation for this was that the
temperature controller in the water bath was inaccurate. A 1 °C error in temperature translates to
a 5% error in vapor pressure due to the strong dependence of the vapor pressure of water with
temperature. All of the water references had their concentrations multiplied by 1.05 to account for
this. Although these corrected water concentrations can be related to NIST traceable
measurements, the link is not strong enough to consider this water data NIST traceable.
41
Jet Fuel A Calibration Procedure Appendix A: Combustion Calibrations (150oC)
Jet Fuel A Calibration Procedure
The Jet Fuel A calibration was obtained by injecting a known volume of sample into the
evacuated gas cell (known volume), and then back filling with high purity nitrogen to
atmospheric pressure. Figure 4 displays the setup. All stainless steel tubing and valves used were
wrapped with heat tape and maintained at 180 °C to insure vaporization of the fuel. After
evacuation, a 5µl sample was injected through a plenum into the gas cell inlet line. Immediately
following this high purity nitrogen was added to bring the contents back to atmospheric pressure.
The system was then allowed to equilibrate for a few minutes before the sample spectrum was
obtained. The concentration was estimated based on the molecular weight and room temperature
density of the liquid. This calibration method is not NIST traceable.
Figure A-3. Experimental setup for the measurement of jet fuel. All sample lines and valves
feeding the instrument are maintained at 180 °C to maintain complete vaporization of the sample.
Infrared Analysis Standards
The calibration at 25°C for propylene was not directly obtained on the instrument. This standard
was obtained from “Gas Analysis Manual for Analytical Chemists, Vol. 2: Quantitative
Reference Spectra for Gas Analysis,” (Infrared Analysis, Inc., Anaheim, CA). This was measured
at 25°C, and errors in the concentrations calculated with this reference are estimated to be
approximately 15%, and are not NIST traceable. The calibration for this compound at 150°C has
been measured using the MultiGas, and has a lower uncertainty of 5%.
42
Appendix A: Combustion Calibrations (150oC) Infrared Analysis Standards
The following compounds:

Nitrous Acid, HNO2
Nitric Acid, HNO3
were measured directly at 150°C on the MultiGas, but were calibrated relative to the above
library by comparing band areas and normalizing for temperature (i.e. number density effects).
The errors are estimated to be approximately 10%, and are not NIST traceable.
43
Equipment Used Appendix B: Gas Calibrations (M supplier)
Appendix B: Gas Calibrations (M supplier)
This experimental setup uses one or several prepared or purchased standards, subsequently
diluted with a dynamic blender using pressure and restrictors. This Appendix includes:
• Equipment Used
• Static Standards Preparation Procedure
• Dilution System
• Calculation of Uncertainty
• Traceability
Equipment Used
Gas Analyzer: MKS MG-2010 (S/N MG-04-016).

Gas Cell: MKS 5.6 Meter fixed pathlength heated cell.
Detector: Infrared Analysis 0.25 mm LN2 cooled MCT, digitally linearized.
Pressure Transducer: ± 1% uncertainty.
Gas Dilution System: Using restrictors (see below).
The measurements was taken using one or several prepared or purchased static standards,
subsequently diluted with a dynamic blender using pressure and restrictors.
All reference spectra were obtained at ambient pressure. The instrument automatically recorded
the pressure at the outlet of the cell and was stored along with the spectra.
All spectra were obtained using an MKS 5.6 meter fixed pathlength gas cell. Prior to acquiring
calibration data, the FTIR instrument was tested with a CTS (standard) gas, in general methane or
ethylene. Agreement to better than ~±2% was typically obtained, confirming the reported
pathlength.
All spectra were obtained and stored as a single sided 0.5 cm-1 interferogram. All data was
processed using Medium Norton-Beer apodization.
44
Appendix B: Gas Calibrations (M supplier) Static Standards Preparation
Static Standards Preparation Procedure
Static standards are made by dilution in an evacuated cylinder and filling with nitrogen by using
partial pressures. The exact concentration value is determined by calibrating the new mix against
a known gas standard using GC-AED (gas chromatography - atomic emission detector). The GC-
AED measurement (which can be set to measure almost any element e.g. carbon, chlorine,
fluorine, etc) provides the concentration of an element present in both the new mix and the known
gas standard. The uncertainty of the GC-AED is ± 2% (estimated). The gas standard used was
Matheson Tri-Gas 1000ppm CH4, which had an estimated uncertainty ± 2%. From those two
uncertainties, the Static Standard total uncertainty is calculated (using the law of propagation of
uncertainties, as described on page 10) to be ± 2.8%.
Dilution System
The standards (static or purchased) are diluted using a dynamic blender using pressure and
restrictors. The flows are monitored against a traceable BIOS piston flow meter. The uncertainty
of the restrictors is typically ± 2%.
Span gas
Rs
Span gas vent
Fs
Zero gas
Rc Fc
Blend gas vent
Rz Fxb
Zero gas Purifier
Fz
Blend gas to analyzer

Fb
Figure B-1. Dilution system. Rc=restrictor span gas (sample gas). Rz=restrictor zero gas (purified
nitrogen).
45
Calculation of Uncertainty Appendix B: Gas Calibrations (M supplier)
Calculation of Uncertainty
The uncertainty was determined at the Static Standard data point using Equation (2) on page 10,
and is of the order of ± 5%.
Traceability
The calibrations obtained with this method are indirectly traceable to the gas standard used, in
this case Matheson Tri-Gas 1000ppm CH4 or Scott’s 100 ppm Ethylene.
46
Appendix C: Liquids Calibrations (Syringe Pump) Equipment Used
Appendix C: Liquids Calibrations (Syringe Pump)
This Appendix describes a setup to determine liquid calibrations using a syringe pump system.
• Equipment Used
• Measurement Conditions
• Traceability
Equipment Used
Gas Analyzer: MKS MG-2030 (S/N MG-04-016).

Detector: Infrared Analysis 0.25 mm LN2 cooled MCT, digitally linearized
Pressure Transducer: MKS Baratron 5000 sccm ± 1% uncertainty (FS).
MFC: 1479 MKS
Syringe Pump: Univentor 802 Syringe pump, with a typical syringe size of 25 µL.
The syringe pump apparatus was tested against certified cylinders from Scott’s Specialty Gases of
methanol, ethanol, toluene and benzene. The syringe pump calibrations read the certified
cylinders within the accuracy of the cylinders (2%). As a result, the absolute accuracy of the
syringe pump setup was confirmed.
Measurement Conditions
The experimental setup is shown in Figure C-1. The measurements were taken using a variable
injection speed (of the order of 0.4-5 µL/min) and MFC flow rate (1-4 L/min). During collection,
the flow rates are stabilized, and a total of 10 gas cell volumes are allowed to flow through the
gas cell to insure a representative sample is contained within the cell. The gas cell temperature
and pressure, as well as the instrument diagnostics are recorded and stored with each spectrum.
The instrument diagnostics contains all information on the performance and operating state of the
spectrometer, including the instrument operating resolution, number of scans, and detector
linearizer values.
Prior to connecting a regulator to a gas cylinder, the regulator and transfer line are purged with
nitrogen for 15 to 30 minutes in order to flush the regulator of contaminants (primarily water).
The regulator is then connected to the gas cylinder while nitrogen is flowing through it to
minimize contaminants.
All reference spectra were obtained at ambient pressure, and using a 5.11 meter fixed pathlength
gas cell. Prior to acquiring calibration data, the FTIR instrument was tested with an ethylene
47
Calculation of Uncertainty Appendix C: Liquids Calibrations (Syringe Pump)
CTS (standard) gas. Agreement to similar or better than the reported CTS accuracy was found,
confirming the reported cell pathlength.
All spectra were obtained and stored as a single-sided 0.5 cm-1 interferogram. All data was
ultra MFC FTIR gas cell

pure Exhaust
N2
Syringe
Pump
System
Figure C-1. Experimental setup for the liquid calibrations using a syringe pump.
The uncertainty was determined using Equation (3) on page 11, and is of the order of ± 5%.
Traceability
The calibrations obtained with the syringe pump setup are indirectly Scott’s Specialty Gases -
traceable.
48
Appendix D: Liquids Calibrations (Vacuum Rack) Equipment Used
Appendix D: Liquids Calibrations (Vacuum Rack)
This Appendix describes a setup to determine liquid calibrations using a glass vacuum rack.
• Equipment Used
• Measurement Conditions
• Traceability
Equipment Used
Gas Analyzer: MKS MG-2010.

Detector: Infrared Analysis 0.25 mm LN2 cooled MCT, digitally linearized
Pressure Transducer: MKS Baratron ± 1% uncertainty.
Vacuum Rack: see below.
Measurement Conditions
A volume of ~1 mL of sample was placed in the sample compartment. The next step was to
remove the air from the sample compartment, using a “freeze, pump, thaw” technique, where the
head space is progressively vacuated down to 10-3 Torr. This ensures that there is no air (N2, O2,
CO2, Ar) in the sample compartment. Three “freeze, pump, thaw” cycles were used. The next
step is to pull the whole system (including the FTIR gas cell) under vacuum, close the main stop
cock, and check for leaks by measuring the pressure using the Baratron. If the pressure increased
by more than 0.03 Torr, more vacuum was applied, or a leak check was performed. Once there is
no increase in pressure, the valve to the liquid sample was opened, and 0.1 to 10 Torr of pressure
from the liquid was allowed to fill the glass rack and the gas cell. The difference in Baratron
pressure (from before and after the vaporized liquid was added) was measured in order to
determine exactly how much liquid was vaporized. Then the FTIR was sealed and the backfill
valve on the inlet was opened to backfill with N2 up to 760 Torr. The FTIR measurements were
monitored for stability for 1 mn.
49
Calculation of Uncertainty Appendix D: Liquids Calibrations (Vacuum Rack)
Main
stop cock Baratron
To vacuum
pump
manifold
LN2 Liquid
trap sample
LN2
Freeze
FTIR FTIR seal valve
Backfill
with N2
Figure D-1. Experimental setup for the liquid calibrations using a glass vacuum rack.
The uncertainty was determined using Equation (4) on page 11, and is of the order of ~ ± 5%.
Traceability
Not available.
50
Appendix E: Theoretical Calibrations (HITRAN) Program Used
Appendix E: Theoretical Calibrations (HITRAN)
This Appendix provides general information on theoretical calibrations obtained from the
HITRAN database program. For specific information, please contact MKS.
• Program Used
• Simulation Conditions
• Uncertainty
Program Used
HITRANi is an acronym for high-resolution transmission molecular absorption database.

HITRAN is a compilation of spectroscopic parameters which a variety of computer codes use to
predict and simulate the transmission and emission of light in the atmosphere. The database is a
long-running project started by the Air Force Cambridge Research Laboratories (AFCRL) in the
late 1960's in response to the need for detailed knowledge of the infrared properties of the
atmosphere. The HITRAN compilation is now being developed at the Atomic and Molecular
Physics Division, Harvard-Smithsonian Center for Astrophysics under the continued direction of
Dr. Laurence S. Rothman.
The HITRAN database (versions 96 and 92) was used to create some calibrations at very high
resolution (point spacing 0.01 cm-1). The theoretical very high resolution spectra were
subsequently deresolved using an internal MKS software package to the 0.5 cm-1 (or specified)
resolution.
Simulation Conditions
The gas temperature and pressure were specified during the HITRAN modeling. The Voigt
profile was used for lineshape. Continuum calculation was set to off.
Uncertainty
The uncertainty level for theoretical calibrations is not known. Also note that the theoretical
shape of the absorbance peaks might differ from the experimental shape measured on an actual
instrument.
i www.hitran.com
51
General Measurement Conditions Appendix F: “Gasmate” Calibrations
Appendix F: “Gasmate” Calibrations
This chapter describes how calibrations were obtained on an-house dilution setup called
“Gasmate”. The following items are described in this chapter:

• Traceability
The measurements were taken using purchased standards, subsequently diluted with the Gasmate
setup (see Figure A-1).
All reference spectra were obtained at ambient pressure. The instrument automatically recorded
the pressure at the outlet of the cell and was stored along with the spectra.
Spectra were obtained using an MKS 5.6 or 5.11 meter fixed pathlength gas cell. Prior to
acquiring calibration data, the Gasmate setup was tested with a CTS (standard) gas, in general
ethylene.
All spectra were obtained and stored as a single sided 0.5 cm-1 interferogram. All data was
The uncertainty was determined using Equation (3) on page 11, and is of the order of ± 5%.
Traceability
Not available.
52
Appendix G: Third-Party Calibrations General Information
Appendix G: Third-Party Calibrations
This chapter lists the calibrations that have been developed at customer’s sites, but few details
about the calibration setup are available. The following items are described in this chapter:
• General Information
• Specific Calibrations
General Information
Measurements conditions vary depending on the calibration. Generally, gas standards have been
used but information about it has not been recorded. The uncertainty given in Table 1 was
determined using Equation (2) on page 10, and is of the order of ± 5%. Refer to Table 1 for
specific traceability information for each calibration, if available. Information for some
calibrations is available and is given below.
Specific Calibrations Information
Propane : The calibration at 35°C for propane was obtained from a third party NIST-traceable
standard, and was directly obtained on a MG 2030 instrument. This calibration is consistent
within 2% with the 150°C calibration determined at MKS. The uncertainty is estimated to be ±
3%.
53
Equipment Used Appendix H: Gas Calibrations (S supplier)
Appendix H: Gas Calibrations (S supplier)
This experimental setup uses certified Scott’s Specialty Gases cylinders, subsequently diluted
with computer-controlled actuator valves. This Appendix includes:
• Equipment Used
• Traceability
Equipment Used
Gas Analyzer: MKS MG-2030

Detector: Infrared Analysis 0.25 mm LN2 cooled MCT, digitally linearized.
Pressure Transducer: ± 1% uncertainty.
Gas Dilution System: The dilution system involves a series of computer-controlled actuator
valves which selects and directs the high pressure standard gas through a manifold. The high
pressure gas is regulated down in pressure within a low-pressure manifold and sent into a
computer-controlled precision gas divider.
The measurements were taken using 1% or 2% certified gas standards from Scott’s Specialty
Gases. All reference spectra were obtained at ambient pressure. All spectra were obtained and
stored as a single sided 0.5 cm-1 interferogram. All data was processed using Medium Norton-
Beer apodization.
The uncertainty was determined using Equation (2) on page 10, and is of the order of ± 3% to
±5%.
Traceability
Traceable to Scott’s Specialty Gases 1% or 2% gas standards.
54

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MGRefsMaster

Chapter One: Installation .............................................................................................................6

Chapter Two: General Information..............................................................................................9

Chapter Three: Reference Calibrations List.................................................................................14

Comparison with Previous MGRefsMaster Release.......................................................15

Appendix A: Combustion Calibrations (150oC) ..........................................................................37

Appendix B: Gas Calibrations (M supplier) ...............................................................................44

Appendix C: Liquids Calibrations (Syringe Pump) .....................................................................47

Appendix D: Liquids Calibrations (Vacuum Rack).....................................................................49

Appendix E: Theoretical Calibrations (HITRAN).......................................................................51

Appendix F: “Gasmate” Calibrations ..........................................................................................52

Appendix G: Third-Party Calibrations.........................................................................................53

Appendix H: Gas Calibrations (S supplier) .................................................................................54

Figure 1: Information available for a specific calibration............................................................14

Table 1. Possible shapes of calibration curves.............................................................................. 13

Chapter One: Installation

• 1.1 Gb of free disk space

Method (Recipe) Creation

Implications for Pre-Existing Customer Methods and Recipes

Note Calibrations used in existing methods or recipes will not be changed

Note For best results, it is recommended to always use methods or recipes

Updated Calibrations from previous MGRefsMaster release

Table 1. Updated calibrations from previous MGRefsMaster release (2001).

Chapter Two: General Information

Traceability requires the establishment of an unbroken chain of comparisons to stated references.

Definition of Accuracy and Uncertainty

Total Uncertainty Calculation

General Law of Propagation of Uncertainties

Uncertainty for gas measurements

Uncertainty for liquids measurements (Syringe Pump)

UMFC = Uncertainty from MFC.

Uncertainty for other calibrations

Calibration Interpolation General Guidelines

Broad absorbers (linewidth > 5 cm-1, which is ~ 10 times the resolution)

Narrow / mix absorbers (linewidth < 5 cm-1 somewhere in analysis region)

Calibration Settings General Guidelines

Possible Causes for High Concentration Residuals

Shape of Calibration Curve

Upward slope. Not Downward slope Linear slope (all broad

Table 1. Possible shapes of calibration curves.

Chapter Three: Reference Calibrations List

This chapter is divided into the following sections:

• Reference Calibrations List

References Calibrations List

Figure 1: Information available for a specific calibration.

Comparison with Previous MGRefsMaster Release

List of Calibrations Setups

CAS = CAS registry number from the American Chemical Society.

Note The lowest concentration point is not equivalent to the detection

35C ~ ±5% App. B 5.6 m 100 ppm 10000 ppm Matheson

35C ~ ±5% App. B 5.6 m 100 ppm 10400 ppm Matheson

191C ~ ±5% App. H 5.11 m 4 ppm 69 ppm Scott ref

35C ±5% App. C 5.11 m 19 ppm 932 ppm Scott (I)

191C high ±3% App. G 5.11 m 33 ppm 1939 ppm

30C ~ ±5% App. D 5.11 m 83 ppm 210 ppm

35C ~ ±3% App. G 5.11 m 10 ppm 2467 ppm NIST

35C ±5% App. C 5.11 m 93 ppm 932 ppm Scott (I)

191C ~ ±5% App. H 5.11 m 20 ppm 964 ppm Scott ref

35C ~ ±5% App. B 5.6 m 50 ppm 11030 ppm

35C ±5% App. C 5.11 m 19 ppm 932 ppm Scott (I)