Standard Practice for Qualifying Spectrometers and Spectrophotometers for Use in Multivariate Analyses, Calibrated Using Surrogate Mixtures
|Publication Date:||10 September 2000|
|ICS Code (Physicochemical methods of analysis):||71.040.50|
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 E 1655. 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 E 1655.
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 E 1655, 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/spectro
1.2.1 The spectroscopies used in the surrogate test methods would include but not be limited to mid- and near-infrared, ultraviolet/visible,
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 E 1655.
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 test methods that reference spectrometer/spectro