The use and misuse of chemometrics for treating classification problems

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In this article, we examine the increasing use by analytical chemists of chemometric methods for treating classification problems. The methods considered are principal component analysis (PCA), canonical variates analysis (CVA), discriminant analysis (DA), and discriminant partial least squares (PLS). Overfitting, a potential hazard of multivariate modelling, is illustrated using examples of real and simulated data, and the importance of model validation is discussed.

Original languageEnglish
Pages (from-to)216-221
Number of pages6
JournalTrAC Trends in Analytical Chemistry
Issue number4
Publication statusPublished - Apr 1997

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