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.

• 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.

Nyckelord

Hazardous Substances/*toxicity

Least-Squares Analysis

Models; Chemical

Models; Statistical

Principal Component Analysis/*methods

Quantitative Structure-Activity Relationship

Toxicology/*methods

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