ASTM E2617-17
(Practice)Standard Practice for Validation of Empirically Derived Multivariate Calibrations
Standard Practice for Validation of Empirically Derived Multivariate Calibrations
SIGNIFICANCE AND USE
5.1 This practice outlines a universally applicable procedure to validate the performance of a quantitative or qualitative, empirically derived, multivariate calibration relative to an accepted reference method.
5.2 This practice provides procedures for evaluating the capability of a calibration to provide reliable estimations relative to an accepted reference method.
5.3 This practice provides purchasers of a measurement system that incorporates an empirically derived multivariate calibration with options for specifying validation requirements to ensure that the system is capable of providing estimations with an appropriate degree of agreement with an accepted reference method.
5.4 This practice provides the user of a measurement system that incorporates an empirically derived multivariate calibration with procedures capable of providing information that may be useful for ongoing quality assurance of the performance of the measurement system.
5.5 Validation information obtained in the application of this practice is applicable only to the material type and property range of the materials used to perform the validation and only for the individual measurement system on which the practice is completely applied. It is the user's responsibility to select the property levels and the compositional characteristics of the validation samples such that they are suitable to the application. This practice allows the user to write a comprehensive validation statement for the analyzer system including specific limits for the validated range of application and specific restrictions to the permitted uses of the measurement system. Users are cautioned against extrapolation of validation results beyond the material type(s) and property range(s) used to obtain these results.
5.6 Users are cautioned that a validated empirically derived multivariate calibration is applicable only to samples that fall within the subset population represented in the validation set. The esti...
SCOPE
1.1 This practice covers requirements for the validation of empirically derived calibrations (Note 1) such as calibrations derived by Multiple Linear Regression (MLR), Principal Component Regression (PCR), Partial Least Squares (PLS), Artificial Neural Networks (ANN), or any other empirical calibration technique whereby a relationship is postulated between a set of variables measured for a given sample under test and one or more physical, chemical, quality, or membership properties applicable to that sample.
Note 1: Empirically derived calibrations are sometimes referred to as “models” or “calibrations.” In the following text, for conciseness, the term “calibration” may be used instead of the full name of the procedure.
1.2 This practice does not cover procedures for establishing said postulated relationship.
1.3 This practice serves as an overview of techniques used to verify the applicability of an empirically derived multivariate calibration to the measurement of a sample under test and to verify equivalence between the properties calculated from the empirically derived multivariate calibration and the results of an accepted reference method of measurement to within control limits established for the prespecified statistical confidence level.
1.4 This standard does not purport to address all of the safety concerns, if any, associated with its use. It is the responsibility of the user of this standard to establish appropriate safety, health, and environmental practices and determine the applicability of regulatory limitations prior to use.
1.5 This international standard was developed in accordance with internationally recognized principles on standardization established in the Decision on Principles for the Development of International Standards, Guides and Recommendations issued by the World Trade Organization Technical Barriers to Trade (TBT) Committee.
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This international standard was developed in accordance with internationally recognized principles on standardization established in the Decision on Principles for the
Development of International Standards, Guides and Recommendations issued by the World Trade Organization Technical Barriers to Trade (TBT) Committee.
Designation: E2617 − 17
Standard Practice for
1
Validation of Empirically Derived Multivariate Calibrations
This standard is issued under the fixed designation E2617; the number immediately following the designation indicates the year of
original adoption or, in the case of revision, the year of last revision.Anumber in parentheses indicates the year of last reapproval.A
superscript epsilon (´) indicates an editorial change since the last revision or reapproval.
1. Scope 2. Referenced Documents
2
1.1 This practice covers requirements for the validation of
2.1 ASTM Standards:
empirically derived calibrations (Note 1) such as calibrations
E131Terminology Relating to Molecular Spectroscopy
derivedbyMultipleLinearRegression(MLR),PrincipalCom-
E1655 Practices for Infrared Multivariate Quantitative
ponent Regression (PCR), Partial Least Squares (PLS),Artifi-
Analysis
cial Neural Networks (ANN), or any other empirical calibra-
E1790Practice for Near Infrared Qualitative Analysis
tion technique whereby a relationship is postulated between a
setofvariablesmeasuredforagivensampleundertestandone
3. Terminology
or more physical, chemical, quality, or membership properties
3.1 For terminology related to molecular spectroscopic
applicable to that sample.
methods, refer to Terminology E131. For terminology related
NOTE 1—Empirically derived calibrations are sometimes referred to as
to multivariate quantitative modeling refer to Practices E1655.
“models”or“calibrations.”Inthefollowingtext,forconciseness,theterm
“calibration” may be used instead of the full name of the procedure. While Practices E1655 is written in the context of multivariate
spectroscopic methods, the terminology is also applicable to
1.2 This practice does not cover procedures for establishing
other multivariate technologies.
said postulated relationship.
3.2 Definitions of Terms Specific to This Standard:
1.3 This practice serves as an overview of techniques used
3.2.1 accuracy—the closeness of agreement between a test
to verify the applicability of an empirically derived multivari-
result and an accepted reference value.
ate calibration to the measurement of a sample under test and
to verify equivalence between the properties calculated from
3.2.2 bias—the arithmetic average difference between the
the empirically derived multivariate calibration and the results
reference values and the values produced by the analytical
of an accepted reference method of measurement to within
method under test, for a set of samples.
control limits established for the prespecified statistical confi-
3.2.3 detection limit—the lowest level of a property in a
dence level.
sample that can be detected, but not necessarily quantified, by
1.4 This standard does not purport to address all of the
the measurement system.
safety concerns, if any, associated with its use. It is the
3.2.4 estimate—theconstituentconcentration,identification,
responsibility of the user of this standard to establish appro-
or other property of a sample as determined by the analytical
priate safety, health, and environmental practices and deter-
method being validated.
mine the applicability of regulatory limitations prior to use.
1.5 This international standard was developed in accor-
3.2.5 initial validation—validation that is performed when
dance with internationally recognized principles on standard-
an analyzer system is initially installed or after major mainte-
ization established in the Decision on Principles for the
nance.
Development of International Standards, Guides and Recom-
3.2.6 Negative Fraction Identified—the fraction of samples
mendations issued by the World Trade Organization Technical
not having a particular characteristic that is identified as not
Barriers to Trade (TBT) Committee.
having that characteristic.
1
This practice is under the jurisdiction ofASTM Committee E13 on Molecular
Spectroscopy and Separation Science and is the direct responsibility of Subcom-
2
mittee E13.11 on Multivariate Analysis. For referenced ASTM standards, visit the ASTM website, www.astm.org, or
Current edition approved Dec. 15, 2017. Published February 2018. Originally contact ASTM Customer Service at service@astm.org. For Annual Book of ASTM
approved in 2008. Last previous edition approved in 2010 as E2617–10. DOI: Standards volume information, refer to the standard’s Document Summary page on
10.1520/E2617-17. the ASTM website.
Copyright © ASTM International, 100 Barr Harbor Drive, PO Box C700, West Conshohocken, PA 19428-2959. United States
1
---------------------- Page: 1 ----------------------
E2617 − 17
3.2.6.1 Discussion—Negative Fraction Identified assumes 5. Significance and Use
that the ch
...
This document is not an ASTM standard and is intended only to provide the user of an ASTM standard an indication of what changes have been made to the previous version. Because
it may not be technically possible to adequately depict all changes accurately, ASTM recommends that users consult prior editions as appropriate. In all cases only the current version
of the standard as published by ASTM is to be considered the official document.
Designation: E2617 − 10 E2617 − 17
Standard Practice for
1
Validation of Empirically Derived Multivariate Calibrations
This standard is issued under the fixed designation E2617; 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
1.1 This practice covers requirements for the validation of empirically derived calibrations (Note 1) such as calibrations derived
by Multiple Linear Regression (MLR), Principal Component Regression (PCR), Partial Least Squares (PLS), Artificial Neural
Networks (ANN), or any other empirical calibration technique whereby a relationship is postulated between a set of variables
measured for a given sample under test and one or more physical, chemical, quality, or membership properties applicable to that
sample.
NOTE 1—Empirically derived calibrations are sometimes referred to as “models” or “calibrations.” In the following text, for conciseness, the term
“calibration” may be used instead of the full name of the procedure.
1.2 This practice does not cover procedures for establishing said postulated relationship.
1.3 This practice serves as an overview of techniques used to verify the applicability of an empirically derived multivariate
calibration to the measurement of a sample under test and to verify equivalence between the properties calculated from the
empirically derived multivariate calibration and the results of an accepted reference method of measurement to within control
limits established for the prespecified statistical confidence level.
1.4 This standard does not purport to address all of the safety concerns, if any, associated with its use. It is the responsibility
of the user of this standard to establish appropriate safety safety, health, and healthenvironmental practices and determine the
applicability of regulatory limitations prior to use.
1.5 This international standard was developed in accordance with internationally recognized principles on standardization
established in the Decision on Principles for the Development of International Standards, Guides and Recommendations issued
by the World Trade Organization Technical Barriers to Trade (TBT) Committee.
2. Referenced Documents
2
2.1 ASTM Standards:
E131 Terminology Relating to Molecular Spectroscopy
E1655 Practices for Infrared Multivariate Quantitative Analysis
E1790 Practice for Near Infrared Qualitative Analysis
3. Terminology
3.1 For terminology related to molecular spectroscopic methods, refer to Terminology E131. For terminology related to
multivariate quantitative modeling refer to Practices E1655. While Practices E1655 is written in the context of multivariate
spectroscopic methods, the terminology is also applicable to other multivariate technologies.
3.2 Definitions of Terms Specific to This Standard:
3.2.1 accuracy—the closeness of agreement between a test result and an accepted reference value.
3.2.2 bias—the arithmetic average difference between the reference values and the values produced by the analytical method
under test, for a set of samples.
3.2.3 detection limit—the lowest level of a property in a sample that can be detected, but not necessarily quantified, by the
measurement system.
1
This practice is under the jurisdiction of ASTM Committee E13 on Molecular Spectroscopy and Separation Science and is the direct responsibility of Subcommittee
E13.11 on Multivariate Analysis.
Current edition approved March 1, 2010Dec. 15, 2017. Published April 2010February 2018. Originally approved in 2008. Last previous edition approved in 20092010
as E2617 – 09a.E2617 – 10. DOI: 10.1520/E2617-10.10.1520/E2617-17.
2
For referenced ASTM standards, visit the ASTM website, www.astm.org, or contact ASTM Customer Service at service@astm.org. For Annual Book of ASTM Standards
volume information, refer to the standard’s Document Summary page on the ASTM website.
Copyright © ASTM International, 100 Barr Harbor Drive, PO Box C700, West Conshohocken, PA 19428-2959. United States
1
---------------------- Page: 1 ----------------------
E2617 − 17
3.2.4 estimate—the constituent concentration, identification, or other property of a sample as determined by the analytical
method being validated.
3.2.5 initial validation—validation that is performed when an analyzer system is initially installed or after major maintenance.
3.2.6 Negative Fracti
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