Selection of useful predictors in multivariate calibration

Analytical and Bioanalytical Chemistry
M ForinaC Pizarro Millan

Abstract

Ten techniques used for selection of useful predictors in multivariate calibration and in other cases of multivariate regression are described and discussed in terms of their performance (ability to detect useless predictors, predictive power, number of retained predictors) with real and artificial data. The techniques studied include classical stepwise ordinary least-squares (SOLS), techniques based on the genetic algorithms, and a family of methods based on partial least-squares (PLS) regression and on the optimization of the predictive ability. A short introduction presents the evaluation strategies, a description of the quantities used to evaluate the regression model, and the criteria used to define the complexity of PLS models. The selection techniques can be divided into conservative techniques that try to retain all the informative, useful predictors, and parsimonious techniques, whose objective is to select a minimum but sufficient number of useful predictors. Some combined techniques, in which a conservative technique is used to perform a preliminary selection before the use of parsimonious techniques, are also presented. Among the conservative techniques, the Westad-Martens uncertainty test (MUT) used in Unscrambler,...Continue Reading

References

Nov 1, 1996·Analytical Chemistry·V CentnerC Sterna

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Citations

Jan 25, 2014·Analytica Chimica Acta·Adriano de Araújo GomesMario Cesar U Araújo
May 2, 2014·Journal of Pharmaceutical and Biomedical Analysis·Angelo Antonio D'ArchivioFabrizio Ruggieri
Mar 15, 2015·Journal of Pharmaceutical and Biomedical Analysis·Angelo Antonio D'ArchivioFabrizio Ruggieri
Jul 17, 2012·Journal of Biotechnology·Claudia F GalinhaMaria A M Reis
Sep 4, 2007·Analytica Chimica Acta·Raghuraj Rao, S Lakshminarayanan
Oct 17, 2008·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Yong HaoXueguang Shao
Apr 11, 2007·Journal of Chromatography. a·M ForinaM Casale
Mar 1, 2011·Analytical Methods : Advancing Methods and Applications·Yan ZhangXueguang Shao
Mar 21, 2021·Journal of Chromatography. a·Colin F Poole, Sanka N Atapattu
Jun 3, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Gabriella TamasiAgnese Magnani
Aug 7, 2021·Environmental Science and Pollution Research International·Pedro D A BastosJoão G Crespo

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