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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, Lennart (author)
-
- Andersson, Patrik L. (author)
- Umeå universitet,Kemiska institutionen
- Johansson, Erik (author)
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- (creator_code:org_t)
- 2006-06-27
- 2006
- English.
- In: Molecular Diversity. - : Springer Science and Business Media LLC. - 1381-1991 .- 1573-501X. ; 10:2, s. 187-205
- Journal article (peer-reviewed)
Abstract
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- 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.
Keyword
- Hazardous Substances/*toxicity
- Least-Squares Analysis
- Models; Chemical
- Models; Statistical
- Principal Component Analysis/*methods
- Quantitative Structure-Activity Relationship
- Toxicology/*methods
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- ref (subject category)
- art (subject category)
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