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Title: Kernel analysis of partial least squares (PLS) regression models
Authors: Hideyuki Shinzawa
Pitiporn Ritthiruangdej
Yukihiro Ozaki
National Institute of Advanced Industrial Science and Technology
Mahidol University
Kwansei Gakuin University
Keywords: Chemistry;Physics and Astronomy
Issue Date: 1-May-2011
Citation: Applied Spectroscopy. Vol.65, No.5 (2011), 549-556
Abstract: An analytical technique based on kernel matrix representation is demonstrated to provide further chemically meaningful insight into partial least squares (PLS) regression models. The kernel matrix condenses essential information about scores derived from PLS or principal component analysis (PCA). Thus, it becomes possible to establish the proper interpretation of the scores. A PLS model for the total nitrogen (TN) content in multiple Thai fish sauces is built with a set of near-infrared (NIR) transmittance spectra of the fish sauce samples. The kernel analysis of the scores effectively reveals that the variation of the spectral feature induced by the change in protein content is substantially associated with the total water content and the protein hydration. Kernel analysis is also carried out on a set of time-dependent infrared (IR) spectra representing transient evaporation of ethanol from a binary mixture solution of ethanol and oleic acid. A PLS model to predict the elapsed time is built with the IR spectra and the kernel matrix is derived from the scores. The detailed analysis of the kernel matrix provides penetrating insight into the interaction between the ethanol and the oleic acid. © 2011 Society for Applied Spectroscopy.
ISSN: 00037028
Appears in Collections:Scopus 2011-2015

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