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CV-ANOVA for significance testing of PLS and OPLS® models
Umeå University, Faculty of Science and Technology, Department of Chemistry. (Computational Life Science Cluster (CLiC))
Umeå University, Faculty of Science and Technology, Department of Chemistry. (Research Group for Chemometrics)
2008 (English)In: Journal of Chemometrics, Vol. 22, no 11-12, 594-600 p.Article in journal (Refereed) Published
Abstract [en]

This report describes significance testing for PLS and OPLS® (orthogonal PLS) models. The testing is applicable to single-Y cases and is based on ANOVA of the cross-validated residuals (CV-ANOVA). Two variants of the CV-ANOVA are introduced. The first is based on the cross-validated predictive residuals of the PLS or OPLS model while the second works with the cross-validated predictive score values of the OPLS model. The two CV-ANOVA diagnostics are shown to work well in those cases where PLS and OPLS work well, that is, for data with many and correlated variables, missing data, etc. The utility of the CV-ANOVA diagnostic is demonstrated using three datasets related to (i) the monitoring of an industrial de-inking process; (ii) a pharmaceutical QSAR problem and (iii) a multivariate calibration application from a sugar refinery. Copyright © 2008 John Wiley & Sons, Ltd.

Place, publisher, year, edition, pages
2008. Vol. 22, no 11-12, 594-600 p.
Keyword [en]
significance testing, OPLS, cross-validation, ANOVA, predictive score
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:umu:diva-11492DOI: 10.1002/cem.1187OAI: oai:DiVA.org:umu-11492DiVA: diva2:151163
Note

Special Issue: Proceedings of the 10th Scandinavian Symposium on Chemometrics, SSC10

Available from: 2009-01-12 Created: 2009-01-12 Last updated: 2013-02-28

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