Journal
APPLIED SPECTROSCOPY
Volume 55, Issue 1, Pages 98-104Publisher
SOC APPLIED SPECTROSCOPY
DOI: 10.1366/0003702011951317
Keywords
partial least-squares; PLS; nonlinear regression; multivariate calibration; spectroscopy
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This paper presents a simple way to extend the repressor variables in partial least-squares (PLS). The method is particularly suited for nonlinear absorption spectra or any other measurements of the soft saturation type. Absorption below a certain limit is described as linear and above this limit as nonlinear. The extension of the regressor variables consists of the absorbances above the linear range. The proposed method is compared with standard PLS. The proposed method gives more parsimonious models and better predictions than standard PLS for the two data sets used in this study, ultraviolet-visible with absorbances in the region 0-2.9.
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