ASTM E1655-04
(Practice)Standard Practices for Infrared Multivariate Quantitative Analysis
Standard Practices for Infrared Multivariate Quantitative Analysis
SCOPE
1.1 These practices cover a guide for the multivariate calibration of infrared spectrometers used in determining the physical or chemical characteristics of materials. These practices are applicable to analyses conducted in the near infrared (NIR) spectral region (roughly 780 to 2500 nm) through the mid infrared (MIR) spectral region (roughly 4000 to 400 cm-1).
Note 1—While the practices described herein deal specifically with mid- and near-infrared analysis, much of the mathematical and procedural detail contained herein is also applicable for multivariate quantitative analysis done using other forms of spectroscopy. The user is cautioned that typical and best practices for multivariate quantitative analysis using other forms of spectroscopy may differ from practices described herein for mid- and near-infrared spectroscopies.
1.2 Procedures for collecting and treating data for developing IR calibrations are outlined. Definitions, terms, and calibration techniques are described. Criteria for validating the performance of the calibration model are described.
1.3 The implementation of these practices require that the IR spectrometer has been installed in compliance with the manufacturer's specifications. In addition, it assumes that, at the times of calibration and of validation, the analyzer is operating at the conditions specified by the manufacturer.
1.4 These practices cover techniques that are routinely applied in the near and mid infrared spectral regions for quantitative analysis. The practices outlined cover the general cases for coarse solids, fine ground solids, and liquids. All techniques covered require the use of a computer for data collection and analysis.
1.5 These practices provide a questionnaire against which multivariate calibrations can be examined to determine if they conform to the requirements defined herein.
1.6 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 herein, they do not conform to procedures described herein, specifically with respect to the handling of outliers. Surrogate methods may indicate that they make use of the mathematics described herein, but they should not claim to follow the procedures described herein.
1.7 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 and health practices and determine the applicability of regulatory limitations prior to use.
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Designation: E 1655 – 04
Standard Practices for
1
Infrared Multivariate Quantitative Analysis
This standard is issued under the fixed designation E1655; 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 (e) indicates an editorial change since the last revision or reapproval.
1. Scope analyzed. While these surrogate methods generally make use
of the multivariate mathematics described herein, they do not
1.1 These practices cover a guide for the multivariate
conform to procedures described herein, specifically with
calibration of infrared spectrometers used in determining the
respect to the handling of outliers. Surrogate methods may
physical or chemical characteristics of materials. These prac-
indicate that they make use of the mathematics described
tices are applicable to analyses conducted in the near infrared
herein, but they should not claim to follow the procedures
(NIR) spectral region (roughly 780 to 2500 nm) through the
described herein.
mid infrared (MIR) spectral region (roughly 4000 to 400
−1
1.7 This standard does not purport to address all of the
cm ).
safety concerns, if any, associated with its use. It is the
NOTE 1—While the practices described herein deal specifically with
responsibility of the user of this standard to establish appro-
mid-andnear-infraredanalysis,muchofthemathematicalandprocedural
priate safety and health practices and determine the applica-
detail contained herein is also applicable for multivariate quantitative
bility of regulatory limitations prior to use.
analysisdoneusingotherformsofspectroscopy.Theuseriscautionedthat
typicalandbestpracticesformultivariatequantitativeanalysisusingother
2. Referenced Documents
formsofspectroscopymaydifferfrompracticesdescribedhereinformid-
and near-infrared spectroscopies. 2.1 ASTM Standards:
D1265 Practice for Sampling Liquified Petroleum (LP)
1.2 Procedures for collecting and treating data for develop-
Gases (Manual Method)
ing IR calibrations are outlined. Definitions, terms, and cali-
D4057 Practice for Manual Sampling of Petroleum and
bration techniques are described. Criteria for validating the
Petroleum Products
performance of the calibration model are described.
D4177 Practice for Automatic Sampling of Petroleum and
1.3 The implementation of these practices require that the
3
Petroleum Products
IR spectrometer has been installed in compliance with the
D4855 Practices for Comparing Test Methods
manufacturer’s specifications. In addition, it assumes that, at
D6122 Practice for Validation of Multivariate Process In-
the times of calibration and of validation, the analyzer is
frared Spectrophotometers
operating at the conditions specified by the manufacturer.
D6299 Practice for Applying Statistical Quality Assurance
1.4 These practices cover techniques that are routinely
Techniques to Evaluate Analytical Measurement System
applied in the near and mid infrared spectral regions for
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Performance
quantitative analysis. The practices outlined cover the general
D6300 Practice for Determination of Precision and Bias
cases for coarse solids, fine ground solids, and liquids. All
Data for Use in Test Methods for Petroleum Products and
techniques covered require the use of a computer for data
Lubricants
collection and analysis.
E131 Terminology Relating to Molecular Spectroscopy
1.5 These practices provide a questionnaire against which
E168 Practices for General Techniques of Infrared Quanti-
multivariate calibrations can be examined to determine if they
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tative Analysis
conform to the requirements defined herein.
E275 Practice for Describing and Measuring Performance
1.6 For some multivariate spectroscopic analyses, interfer-
of Ultraviolet, Visible, and Near Infrared Spectrophotom-
encesandmatrixeffectsaresufficientlysmallthatitispossible
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eters
to calibrate using mixtures that contain substantially fewer
E334 Practice for General Techniques of Infrared Mi-
chemical components than the samples that will ultimately be
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croanalysis
E456 Terminology Relating to Quality and Statistics
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These practices are under the jurisdiction of ASTM Committee E13 on E691 Practice for Conducting an Interlaboratory Study to
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Molecular Spectroscopy and are the direct responsibility of Subcommittee E13.11
Determine the Precision of a Test Method
on Chemometrics.
Current edition approved Dec. 1, 2004. Published January 2005. Originally
approved in 1997. Last previous edition approved in 2000 as E1655–00.
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E1655–04
E932 Practice for Describing and Measuring Per
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