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Comparison of Multivariate Calibration Techniques Applied to Experimental NIR Data Sets

Volume 54, Number 4 (April 2000) Page 608-623

Centner, Vitezslav; Verdu-Andres, Jorge; Walczak, Beata; Jouan-Rimbaud, Delphine; Despagne, Frederic; Pasti, Luisa; Massart, Desire-Luc; Noord, Onno E. De

The present study compares the performance of different multivariate calibration techniques applied to four near-infrared data sets when test samples are well within the calibration domain. Three types of problems are discussed: the nonlinear calibration, the calibration using heterogeneous data sets, and the calibration in the presence of irrelevant information in the set of predictors. Recommendations are derived from the comparison, which should help to guide a nonchemometrician through the selection of an appropriate calibration method for a particular type of calibration data. A flexible methodology is proposed to allow selection of an appropriate calibration technique for a given calibration problem. Index Headings: Calibration; Multivariate; Method comparison; NIR; Nonlinearity; Clustering.