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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.
Umeå University, Faculty of Science and Technology, Chemistry.
Umeå University, Faculty of Science and Technology, Chemistry.
2006 (English)In: Molecular Diversity, ISSN 1381-1991, Vol. 10, no 2, 187-205 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2006. Vol. 10, no 2, 187-205 p.
Keyword [en]
Hazardous Substances/*toxicity, Least-Squares Analysis, Models; Chemical, Models; Statistical, Principal Component Analysis/*methods, Quantitative Structure-Activity Relationship, Toxicology/*methods
Identifiers
URN: urn:nbn:se:umu:diva-10816DOI: doi:10.1007/s11030-006-9026-4PubMedID: 16802062OAI: oai:DiVA.org:umu-10816DiVA: diva2:150487
Available from: 2007-04-11 Created: 2007-04-11 Last updated: 2011-01-11Bibliographically approved

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Tysklind, Mats

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