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Judith M. Fonville, Selena E. Richards, Richard H. Barton, Claire L. Boulange, Timothy M. D. Ebbels, Jeremy K. Nicholson, Elaine Holmes and Marc-Emmanuel Dumas The evolution of partial least squares models and related chemometric approaches in metabonomics and metabolic phenotyping Journal of Chemometrics 24

Version of Record online: 9 DEC 2010 | DOI: 10.1002/cem.1359

Metabolic information from spectroscopic profiles can be extracted using multivariate statistical methods. In this review, various approaches to partial least squares modeling are discussed, with a particular focus on visualization, interpretation and biomarker recovery. The removal of orthogonal variation and other derivative methods are evaluated, and avenues for future research are highlighted. Methods are presented together with relevant applications to highlight the uses and limitations of available techniques.

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