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Robust partial least squares model for prediction of green tea antioxidant capacity from chromatograms.

Daszykowski M, Vander Heyden Y, Walczak B

Department of Chemometrics, Institute of Chemistry, Silesian University, 9 Szkolna Street, 40-006 Katowice, Poland.

In this paper a robust version of the partial least squares model (partial robust M-regression, PRM) was built to predict the total antioxidant capacity of green tea extracts. In order to construct a calibration model, chromatograms obtained by a fast high-performance liquid chromatographic method on a monolithic silica column were related with the total antioxidant capacity of green tea extracts as determined by the Trolox antioxidant capacity method. Since natural samples are the subject of the study, some outlying samples are present in the data, as shown in an earlier work. Therefore, to construct reliable calibration models, they were detected and removed prior to modeling. With the applied robust partial least squares approach, where a weighting scheme is embedded to down-weight the negative influence of outliers upon the model it is possible to construct a robust calibration model, without prior identification of outlying objects. It was shown that a robust model, allowing satisfactory prediction for test samples, can be used in controlling green tea antioxidant capacity based on their chromatograms. The constructed robust partial least squares model was shown to have virtually the same fit and predictive power as the classical partial least squares model when outlying samples were removed from the data.

Published 7 December 2007 in J Chromatogr A, 1176(1): 12-8.
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