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ASTM-E1655:2005 Edition

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E1655-05 Standard Practices for Infrared Multivariate Quantitative Analysis

Published By Publication Date Number of Pages
ASTM 2005 29
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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 1While 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.

PDF Catalog

PDF Pages PDF Title
1 Scope
Referenced Documents
2 Terminology
Summary of Practices
Significance and Use
3 Overview of Multivariate Calibration
Infrared Instrumentation
4 Infrared Spectral Measurements
5 Reference Method and Reference Values
6 Simple Procedure to Develop a Feasibility Calibration
7 Data Preprocessing
Multivariate Calibration Mathematics
11 Estimation of Values from Spectra
Post Processing
12 Statistics Used in Evaluating and Optimizing Calibration Models
14 Outlier Statistics
17 Selection of Calibration Samples
18 Validation of a Multivariate Model
20 Precision of Infrared Estimated Values
Major Sources of Calibration and Analysis Error
Wavelength (Frequency) Sensitivity of a Multivariate Model
TABLE 1
21 Calibration Transfer and Instrument Standardization
TABLE 2
TABLE 3
TABLE 4
22 Calibration Quality Control
23 Model Updating
Multivariate Calibration Questionnaire
Keywords
24 A1. STATISTICAL TREATMENT
A1.1 Dixon’s Test Functions for Rejection of Outliers
A1.2
A1.3
A1.4
A1.5
A1.6
A1.7
A1.8
TABLE A1.1
25 TABLE A1.2
TABLE A1.3
TABLE A1.4
26 FIG. A1.1
27 A2. STATISTICAL TESTS COMMON TO NIRS METHODS (18, 19) (SUPPLEMENTAL INFORMATION)
A2.1 Common Symbols
A2.2 Statistical Terms
A2.3 Test Statistics
29 REFERENCES
ASTM-E1655
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