Change search
ReferencesLink to record
Permanent link

Direct link
Three-block bi-focal PLS (3BIF-PLS) and its application in QSAR
Show others and affiliations
2004 (English)In: SAR and QSAR in Environmental Research, ISSN 1062-936X, Vol. 15, no 5 & 6, 481-99 p.Article in journal (Refereed) Published
Abstract [en]

When X and Y are multivariate, the two-block partial least squares (PLS) method is often used. In this paper, we outline an extension addressing a special case of the three-block (X/Y/Z) problem, where Z sits "under" Y. We have called this approach three-block bi-focal PLS (3BIF-PLS). It views the X/Y relationship as the dominant problem, and seeks to use the additional information in Z in order to improve the interpretation of the Y-part of the X/Y association. Two data sets are used to illustrate 3BIF-PLS. Example I relates to single point mutants of haloalkane dehalogenase from Sphingomonas paucimobilis UT26 and their ability to transform halogenated hydrocarbons, some of which are found as organic pollutants in soil. Example II deals with soil remediation capability of bacteria. Whole bacterial communities are monitored over time using "DNA-fingerprinting" technology to see how pollution affects population composition. Since the data sets are large, hierarchical multivariate modelling is invoked to compress data prior to 3BIF-PLS analysis. It is concluded that the 3BIF-PLS approach works well. The paper contains a discussion of pros and cons of the method, and hints at further developmental opportunities.

Place, publisher, year, edition, pages
2004. Vol. 15, no 5 & 6, 481-99 p.
Keyword [en]
QSAR, PLS, Two-block PLS, Three-block PLS, Hierarchical modelling
National Category
Biological Sciences
URN: urn:nbn:se:umu:diva-14279DOI: 10.1080/10629360412331297452OAI: diva2:153950
Available from: 2007-05-28 Created: 2007-05-28 Last updated: 2013-02-28

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Trygg, JohanWold, Svante
By organisation
Department of Chemistry
Biological Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 41 hits
ReferencesLink to record
Permanent link

Direct link