Three-block bi-focal PLS (3BIF-PLS) and its application in QSAR.
SAR QSAR Environ Res
; 15(5-6): 481-99, 2004.
Article
en En
| MEDLINE
| ID: mdl-15669704
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.
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Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Análisis de los Mínimos Cuadrados
/
Modelos Estadísticos
/
Relación Estructura-Actividad Cuantitativa
Tipo de estudio:
Prognostic_studies
/
Risk_factors_studies
Idioma:
En
Revista:
SAR QSAR Environ Res
Asunto de la revista:
SAUDE AMBIENTAL
Año:
2004
Tipo del documento:
Article
País de afiliación:
Suecia
Pais de publicación:
Reino Unido