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ASTM E2056-04

(Practice)

Standard Practice for Qualifying Spectrometers and Spectrophotometers for Use in Multivariate Analyses, Calibrated Using Surrogate Mixtures

Standard Practice for Qualifying Spectrometers and Spectrophotometers for Use in Multivariate Analyses, Calibrated Using Surrogate Mixtures

SIGNIFICANCE AND USE
This practice should be used by the developer of standard test methods that employ surrogate calibrations.
5.1.1 This practice assists the test method developer in setting and documenting requirements for the spectrometer/spectrophotometers that can perform the test method.
5.1.2 This practice assists the test method developer in setting and documenting spectral data collection and computation parameters for the test method.
5.1.3 This practice assists the test method developer in selecting among possible multivariate analysis procedures that could be used to establish the surrogate calibration. The practice describes statistical tests that should be performed to ensure that all multivariate analysis procedures that are allowed within the scope of the test method produce statistically indistinguishable results.
5.1.4 This practice describes statistical calculations that the test method developer should perform on the calibration and qualification data that should be collected as part of the ILS that establishes the test method precision. These calculations establish the level of performance that spectrometers/spectrophotometers must meet in order to perform the test method.
This practice describes how the person who calibrates a spectrometer/spectrophotometer can test the performance of said spectrometer/spectrophotometer to determine if the performance is adequate to conduct the test method.
This practice describes how the user of a spectrometer/spectrophotometer can qualify the spectrometer/spectrophotometer to conduct the test method.
SCOPE
1.1 This practice relates to the multivariate calibration of spectrometers and spectrophotometers used in determining the physical and chemical characteristics of materials. A detailed description of general multivariate analysis is given in Practice E1655. This standard refers only to those instances where surrogate mixtures can be used to establish a suitable calibration matrix. This practice specifies calibration and qualification data set requirements for interlaboratory studies (ILSs), that is, round robins, of standard test methods employing surrogate calibration techniques that do not conform exactly to Practices E1655.
Note 1--For some multivariate spectroscopic analyses, interferences and matrix effects are sufficiently small that it is possible to calibrate using mixtures that contain substantially fewer chemical components than the samples that will ultimately be analyzed. While these surrogate methods generally make use of the multivariate mathematics described in Practices E1655, they do not conform to procedures described therein, specifically with respect to the handling of outliers.
1.2 This practice specifies how the ILS data is treated to establish spectrometer/spectrophotometer performance qualification requirements to be incorporated into standard test methods.
Note 2--Spectrometer/spectrophotometer qualification procedures are intended to allow the user to determine if the performance of a specific spectrometer/spectrophotometer is adequate to conduct the analysis so as to obtain results consistent with the published test method precision.
1.2.1 The spectroscopies used in the surrogate test methods would include but not be limited to mid- and near-infrared, ultraviolet/visible, fluorescence and Raman spectroscopies.
1.2.2 The surrogate calibrations covered in this practice are: multilinear regression (MLR), principal components regression (PCR) or partial least squares (PLS) mathematics. These calibration procedures are described in detail in Practices E1655.
1.3 For surrogate test methods, this practice recommends limitations that should be placed on calibration options that are allowed in the test method. Specifically, this practice recommends that the test method developer demonstrate that all calibrations that are allowed in the test method produce statistically indistinguishable results.
1.4 For surrogate te...

General Information

Status
Historical
Publication Date
31-Oct-2004
ICS
71.040.50 - Physicochemical methods of analysis
Technical Committee
E13 - Molecular Spectroscopy and Separation Science
Drafting Committee
E13.11 - Multivariate Analysis
Current Stage
Ref Project

Relations

Replaces
ASTM E2056-00 - Standard Practice for Qualifying Spectrometers and Spectrophotometers for Use in Multivariate Analyses, Calibrated Using Surrogate Mixtures
Effective Date
01-Nov-2004
Replaced By
ASTM E2056-04(2010) - Standard Practice for Qualifying Spectrometers and Spectrophotometers for Use in Multivariate Analyses, Calibrated Using Surrogate Mixtures
Effective Date
01-Mar-2010
Referred By
ASTM E2898-20a - Standard Guide for Risk-Based Validation of Analytical Methods for PAT Applications
Effective Date
01-Nov-2004
Referred By
ASTM D7806-20 - Standard Test Method for Determination of Biodiesel (Fatty Acid Methyl Ester) and Triglyceride Content in Diesel Fuel Oil Using Mid-Infrared Spectroscopy (FTIR Transmission Method)
Effective Date
01-Nov-2004
Referred By
ASTM D8321-22 - Standard Practice for Development and Validation of Multivariate Analyses for Use in Predicting Properties of Petroleum Products, Liquid Fuels, and Lubricants based on Spectroscopic Measurements
Effective Date
01-Nov-2004
Referred By
ASTM D7371-14(2022) - Standard Test Method for Determination of Biodiesel (Fatty Acid Methyl Esters) Content in Diesel Fuel Oil Using Mid Infrared Spectroscopy (FTIR-ATR-PLS Method)
Effective Date
01-Nov-2004
Referred By
ASTM D6277-07(2022) - Standard Test Method for Determination of Benzene in Spark-Ignition Engine Fuels Using Mid Infrared Spectroscopy
Effective Date
01-Nov-2004
Referred By
ASTM D6756-17 - Standard Test Method for Determination of the Red Dye Concentration and Estimation of the ASTM Color of Diesel Fuel and Heating Oil Using a Portable Visible Spectrophotometer
Effective Date
01-Nov-2004
Referred By
ASTM D7058-19 - Standard Test Method for Determination of the Red Dye Concentration and Estimation of Saybolt Color of Aviation Turbine Fuels and Kerosine Using a Portable Visible Spectrophotometer
Effective Date
01-Nov-2004

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ASTM E2056-04 - Standard Practice for Qualifying Spectrometers and Spectrophotometers for Use in Multivariate Analyses, Calibrated Using Surrogate MixturesASTM E2056-04 - Standard Practice for Qualifying Spectrometers and Spectrophotometers for Use in Multivariate Analyses, Calibrated Using Surrogate Mixtures
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ASTM E2056-04 - Standard Practice for Qualifying Spectrometers and Spectrophotometers for Use in Multivariate Analyses, Calibrated Using Surrogate Mixtures
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Standards Content (Sample)

NOTICE: This standard has either been superseded and replaced by a new version or withdrawn.
Contact ASTM International (www.astm.org) for the latest information.
Designation: E2056 – 04
Standard Practice for
Qualifying Spectrometers and Spectrophotometers for Use
in Multivariate Analyses, Calibrated Using Surrogate
1
Mixtures
This standard is issued under the fixed designation E2056; the number immediately following the designation indicates the year of
original adoption or, in the case of revision, the year of last revision. A number in parentheses indicates the year of last reapproval. A
superscript epsilon (´) indicates an editorial change since the last revision or reapproval.
1. Scope 1.3 For surrogate test methods, this practice recommends
limitations that should be placed on calibration options that are
1.1 This practice relates to the multivariate calibration of
allowed in the test method. Specifically, this practice recom-
spectrometers and spectrophotometers used in determining the
mends that the test method developer demonstrate that all
physical and chemical characteristics of materials. A detailed
calibrations that are allowed in the test method produce
description of general multivariate analysis is given in Practice
statistically indistinguishable results.
E1655. This standard refers only to those instances where
1.4 For surrogate test methods that reference spectrometer/
surrogate mixtures can be used to establish a suitable calibra-
spectrophotometer performance practices, such as Practices
tion matrix.This practice specifies calibration and qualification
E275, E387, E388, E579, E925, E932, E958, E1421, E1683,
data set requirements for interlaboratory studies (ILSs), that is,
E1866 or E1944, this practice recommends that instrument
round robins, of standard test methods employing surrogate
performancedatabecollectedaspartoftheILStoestablishthe
calibration techniques that do not conform exactly to Practices
relationship between spectrometer/spectrophotometer perfor-
E1655.
mance and test method precision.
NOTE 1—For some multivariate spectroscopic analyses, interferences
andmatrixeffectsaresufficientlysmallthatitispossibletocalibrateusing
2. Referenced Documents
mixtures that contain substantially fewer chemical components than the
2
2.1 ASTM Standards:
samples that will ultimately be analyzed. While these surrogate methods
D6277 TestMethodforDeterminationofBenzeneinSpark-
generally make use of the multivariate mathematics described in Practices
Ignition Engine Fuels Using Mid Infrared Spectroscopy
E1655, they do not conform to procedures described therein, specifically
with respect to the handling of outliers. D6300 Practice for Determination of Precision and Bias
Data for Use in Test Methods for Petroleum Products and
1.2 This practice specifies how the ILS data is treated to
Lubricants
establish spectrometer/spectrophotometer performance qualifi-
E131 Terminology Relating to Molecular Spectroscopy
cation requirements to be incorporated into standard test
E275 Practice for Describing and Measuring Performance
methods.
of Ultraviolet and Visible Spectrophotometers
NOTE 2—Spectrometer/spectrophotometer qualification procedures are
E387 Test Method for Estimating Stray Radiant Power
intended to allow the user to determine if the performance of a specific
Ratio of Dispersive Spectrophotometers by the Opaque
spectrometer/spectrophotometer is adequate to conduct the analysis so as
Filter Method
to obtain results consistent with the published test method precision.
E388 Test Method for Wavelength Accuracy of Spectral
1.2.1 The spectroscopies used in the surrogate test methods
Bandwidth of Fluorescence Spectrometers
would include but not be limited to mid- and near-infrared,
E579 TestMethodforLimitofDetectionofFluorescenceof
ultraviolet/visible, fluorescence and Raman spectroscopies.
Quinine Sulfate in Solution
1.2.2 The surrogate calibrations covered in this practice are:
E691 Practice for Conducting an Interlaboratory Study to
multilinearregression(MLR),principalcomponentsregression
Determine the Precision of a Test Method
(PCR) or partial least squares (PLS) mathematics. These
E925 PracticeforMonitoringtheCalibrationofUltraviolet-
calibration procedures are described in detail in Practices
Visible Spectrophotometers whose Spectral Slit Width
E1655.
does not Exceed 2 nm
E932 Practice for Describing and Measuring Performance
1
This practice is under the jurisdiction of ASTM Committee E13 on Molecular
Spectroscopy and is the direct responsibility of Subcommittee E13.11 on Chemo-
2
metrics. For referenced ASTM standards, visit the ASTM website, www.astm.org, or
Current edition approved Nov. 1, 2004. Published December 2004. Originally contact ASTM Customer Service at service@astm.org. For Annual Book of ASTM
approved in 1999. Last previous edition approved in 2000 as E2056 – 00. DOI: Standards volume information, refer to the standard’s Document Summary page on
10.1520/E2056-04. the ASTM website.
Copyright
...

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