ASTM D8340-22
(Practice)Standard Practice for Performance-Based Qualification of Spectroscopic Analyzer Systems
Standard Practice for Performance-Based Qualification of Spectroscopic Analyzer Systems
SIGNIFICANCE AND USE
5.1 This practice is intended for use by parties interested in releasing product by use of vibrational spectroscopic analyzer systems. It is expected to meet the industry need for a written practical reference describing a scientifically systematic approach to show the degree of confidence and degree of uncertainty in analyzer predicted values in relation to the PTM.
5.2 This is a performance-based practice that relies on the demonstrated quality of the test result and on strict adherence to the referenced standards and the additional requirements in this practice.
5.3 As part of demonstrating performance, this practice incorporates by reference other ASTM standardized practices as key steps in the process.
5.4 There are prescriptive requirements included for this practice.
5.4.1 The practice requires sample temperature to be carefully controlled in analyzer system hardware or that effects of temperature change be compensated in modeling or software.
5.4.2 Outlier detection capability is required for demonstrating the multivariate calibration model is applicable for the analysis of the sample spectrum, that is, that the analysis interpolates the model, that the sample does not contain a statistically significant amount of unmodeled components above a certain limit based on spectral residual statistic and that the sample spectrum does not fall within gap in the multivariate calibration space.
5.5 In order to follow this practice, all criteria must be met.
5.5.1 The user shall investigate the cause of not meeting the practice requirements.
5.5.2 For any nonconformities noticed, the user shall make corrections to the analyzer system or procedures to conform to the requirements of this practice.
SCOPE
1.1 This practice covers requirements for establishing performance-based qualification of vibrational spectroscopic analyzer systems intended to be used to predict the test result of a material that would be produced by a Primary Test Method (PTM) if the same material is tested by the PTM.
1.1.1 This practice provides methodology to establish the lower/upper prediction limits associated with the Predicted Primary Test Method Result (PPTMR) in 1.1 with a specified degree of confidence that would contain the PTM result (if tested by the PTM).
1.1.2 The prediction limits in 1.1.1 can be used to estimate the confidence that product released using the analyzer system based on a PPTMR that meets PTM-based specification limits will meet PTM-based specification limits when tested by a PTM.
1.2 The practice covers the qualification of on-line, at-line, or laboratory infrared or Raman analyzers used to predict physical, chemical, or performance properties of liquid petroleum products and fuels. Infrared analyzers can operate in the near-infrared (NIR) region, mid-infrared (MIR) region, or both.
1.2.1 This practice applies to all analyzer systems that can meet the performance requirements defined within.
1.2.2 This practice is not limited to analyzers designed by any specific instrument manufacturer.
1.2.3 This practice allows for multiple calibration techniques to create a multivariate model which relates the spectra produced by the analyzer to the corresponding property determined by a PTM. Spectra can be used to predict multiple properties, but the analyzer system performance of each predicted property is qualified individually.
1.3 The practice describes procedures for establishing performance requirements for analyzer system applications. The user of this practice must establish written protocols to confirm the procedures are being followed.
1.4 This practice makes use of standard practices, guides, and methods already established in ASTM. Additional requirements are listed within this practice.
1.5 Any multivariate model that meets performance requirements and detects when the spectrum of a sample is an outlier (analysis that represents an extrapolation...
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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:D8340 −22
Standard Practice for
Performance-Based Qualification of Spectroscopic Analyzer
1
Systems
This standard is issued under the fixed designation D8340; 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.
INTRODUCTION
Successfuluseofspectroscopicanalyzersinvolvesseveralactivities,includingsampleintroduction,
analyzer calibration, and analyzer validation. Many of these activities are covered in separate existing
documents, but not necessarily tied together therein. There are also activities not captured in existing
documentsthatareessentialforspectroscopicmethods.Thispracticeisintendedtopullthesetogether
for users to employ and show the confidence in an analyzer system.
Thispracticeisnotlimitedtospecificanalyzersorapplications.Itdoesprovidecertainrequirements
that analyzers, associated systems, and software must meet.
1. Scope* 1.2.2 This practice is not limited to analyzers designed by
any specific instrument manufacturer.
1.1 This practice covers requirements for establishing
1.2.3 This practice allows for multiple calibration tech-
performance-based qualification of vibrational spectroscopic
niques to create a multivariate model which relates the spectra
analyzer systems intended to be used to predict the test result
produced by the analyzer to the corresponding property deter-
ofamaterialthatwouldbeproducedbyaPrimaryTestMethod
mined by a PTM. Spectra can be used to predict multiple
(PTM) if the same material is tested by the PTM.
properties, but the analyzer system performance of each
1.1.1 This practice provides methodology to establish the
predicted property is qualified individually.
lower/upper prediction limits associated with the Predicted
Primary Test Method Result (PPTMR) in 1.1 with a specified
1.3 The practice describes procedures for establishing per-
degree of confidence that would contain the PTM result (if
formance requirements for analyzer system applications. The
tested by the PTM).
user of this practice must establish written protocols to confirm
1.1.2 The prediction limits in 1.1.1 can be used to estimate
the procedures are being followed.
the confidence that product released using the analyzer system
based on a PPTMR that meets PTM-based specification limits 1.4 This practice makes use of standard practices, guides,
will meet PTM-based specification limits when tested by a and methods already established inASTM.Additional require-
PTM. ments are listed within this practice.
1.2 The practice covers the qualification of on-line, at-line,
1.5 Anymultivariatemodelthatmeetsperformancerequire-
or laboratory infrared or Raman analyzers used to predict
ments and detects when the spectrum of a sample is an outlier
physical, chemical, or performance properties of liquid petro-
(analysis that represents an extrapolation of the model) or a
leum products and fuels. Infrared analyzers can operate in the
nearestneighbordistanceinlier(aspectrumresidinginagapin
near-infrared (NIR) region, mid-infrared (MIR) region, or
the multivariate space) can be used.
both.
1.6 This practice can be used with methods for determining
1.2.1 This practice applies to all analyzer systems that can
properties of biofuel blends. Three alternative procedures can
meet the performance requirements defined within.
be used. In all three cases, the qualification of the predicted
values for the blend are established and monitored as part of a
continual program by application of Practice D6122 or by
1
This practice is under the jurisdiction ofASTM Committee D02 on Petroleum
combined application of Practices D6122 and D3764 (see
Products, Liquid Fuels, and Lubricants and is the direct responsibility of Subcom-
definition in section 3.1.18).
mittee D02.25 on Performance Assessment and Validation of Process Stream
Analyzer Systems.
1.6.1 If the analyzer is used to directly predict a property of
Current edition approved Oct. 1, 2022. Published November 2022. Originally
the biofuel blend, and both the Primary Test Method Result
approved in 2020. Last previous edition approved in 2021 as D8340 – 21. DOI:
10.1520/D8340-22. (PTMR) and Predicted Primary Test Method Result (PPTMR)
*A Summary of Changes section appears at the end of this standard
Copyright © ASTM International, 100 Barr Harbor Drive, PO Box C700, West Conshohocken, PA 19428-2959. United States
1
---------------------- Page: 1 ----------------------
D8340−22
are measured on the same material, then the analyzer i
...
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: D8340 − 21 D8340 − 22
Standard Practice for
Performance-Based Qualification of Spectroscopic Analyzer
1
Systems
This standard is issued under the fixed designation D8340; 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.
INTRODUCTION
Successful use of spectroscopic analyzers involves several activities, including sample introduction,
analyzer calibration, and analyzer validation. Many of these activities are covered in separate existing
documents, but not necessarily tied together therein. There are also activities not captured in existing
documents that are essential for spectroscopic methods. This practice is intended to pull these together
for users to employ and show the confidence in an analyzer system.
This practice is not limited to specific analyzers or applications. It does provide certain requirements
that analyzers, associated systems, and software must meet.
1. Scope*
1.1 This practice covers requirements for establishing performance-based qualification of vibrational spectroscopic analyzer
systems intended to be used to predict the test result of a material that would be produced by a Primary Test Method (PTM) if the
same material is tested by the PTM.
1.1.1 This practice provides methodology to establish the lower/upper prediction limits associated with the Predicted Primary Test
Method Result (PPTMR) in 1.1 with a specified degree of confidence that would contain the PTM result (if tested by the PTM).
1.1.2 The prediction limits in 1.1.1 can be used to estimate the confidence that product released using the analyzer system based
on a PPTMR that meets PTM-based specification limits will meet PTM-based specification limits when tested by a PTM.
1.2 The practice covers the qualification of on-line, at-line, or laboratory infrared or Raman analyzers used to predict physical,
chemical, or performance properties of liquid petroleum products and fuels. Infrared analyzers can operate in the near-infrared
(NIR) region, mid-infrared (MIR) region, or both.
1.2.1 This practice applies to all analyzer systems that can meet the performance requirements defined within.
1.2.2 This practice is not limited to analyzers designed by any specific instrument manufacturer.
1.2.3 This practice allows for multiple calibration techniques to create a multivariate model which relates the spectra produced
by the analyzer to the corresponding property determined by a PTM. Spectra can be used to predict multiple properties, but the
analyzer system performance of each predicted property is qualified individually.
1
This practice is under the jurisdiction of ASTM Committee D02 on Petroleum Products, Liquid Fuels, and Lubricants and is the direct responsibility of Subcommittee
D02.25 on Performance Assessment and Validation of Process Stream Analyzer Systems.
Current edition approved Oct. 1, 2021Oct. 1, 2022. Published December 2021November 2022. Originally approved in 2020. Last previous edition approved in 20202021
as D8340 – 20a.D8340 – 21. DOI: 10.1520/D8340-21.10.1520/D8340-22.
*A Summary of Changes section appears at the end of this standard
Copyright © ASTM International, 100 Barr Harbor Drive, PO Box C700, West Conshohocken, PA 19428-2959. United States
1
---------------------- Page: 1 ----------------------
D8340 − 22
1.3 The practice describes procedures for establishing performance requirements for analyzer system applications. The user of this
practice must establish written protocols to confirm the procedures are being followed.
1.4 This practice makes use of standard practices, guides, and methods already established in ASTM. Additional requirements are
listed within this practice.
1.5 Any multivariate model that meets performance requirements and detects when the spectrum of a sample is an outlier (analysis
that represents an extrapolation of the model) or a nearest neighbor distance inlier (a spectrum residing in a gap in the multivariate
space) can be used.
1.6 This practice can be used with methods for determining properties of biofuel blends. Three alternative procedures can be used.
In all three cases, the qualification of the predicted values for the blend are established and monitored as part of a continual program
by application of Practice D6122 or by combined application of Practices D6122 and D3764 (see definition in s
...
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