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Megavariate analysis of environmental QSAR data. Part II--investigating very complex problem formulations using hierarchical, non-linear and batch-wise extensions of PCA and PLS.

Eriksson L, Andersson PL, Johansson E, Tysklind M

Umetrics AB, POB 7960, S-907 19, Umeå, Sweden. lennart.eriksson@umetrics.com

Three extensions of the basic PCA and PLS methodologies are described. These extensions are hierarchical, non-linear and batch-based in nature. The objectives of these methods are to assist in problem understanding and problem solving in very complex (QSAR) problem formulations. The method extensions are illustrated using two example QSAR data sets containing many X- and Y-variables.

Published 19 July 2006 in Mol Divers, 10(2): 187-205.
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