Three-Block Bi-Focal PLS (3BIF-PLS) and its Application in
QSAR.

J 2004

Three-Block Bi-Focal PLS (3BIF-PLS) and its Application in QSAR.

ERIKSSON, Lennart, Jiří DAMBORSKÝ, Matthew EARLL, Erik JOHANSSON, Johan TRYGG et. al.

Basic information

Original name

Three-Block Bi-Focal PLS (3BIF-PLS) and its Application in QSAR.

Name in Czech

Tří-bloková Bi-fokální PLS (3BIF-PLS) a její použití v QSAR

Authors

ERIKSSON, Lennart (752 Sweden), Jiří DAMBORSKÝ (203 Czech Republic, guarantor), Matthew EARLL (752 Sweden), Erik JOHANSSON (752 Sweden), Johan TRYGG (752 Sweden) and Svante WOLD (752 Sweden)

Edition

SAR and QSAR in Environmental Research, USA, 2004, 1062-936X

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10103 Statistics and probability

Country of publisher

United States of America

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

URL

Impact factor

Impact factor: 1.546

RIV identification code

RIV/00216224:14310/04:00010493

Organization unit

Faculty of Science

UT WoS

000225717600014

Keywords in English

Sphingomonas paucimobilis UT26;haloalkane dehalogenase; three-block bi-focal PLS;"DNA-fingerprinting" technology

Abstract

ORIG CZ

V originále

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 call this approach 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 three-block bi-focal PLS (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 modeling 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. full article (in PDF format)

In Czech

Dvoubloková PLS je často používána pokud jsou matice X a Y multirozměrné. V tomto článku popisujeme rozšíření klasické PLS o jeden blok v tzv. tří-blokové bi-fokální PLS (3BIF-PLS).

Links

ME 551, research and development project

Name: Konstrukce dehalogenujících enzymů pro biotechnologické aplikace

MSM 143100005, plan (intention)

Name: Strukturně-funkční vztahy biomolekul a jejich role v metabolismu

Investor: Ministry of Education, Youth and Sports of the CR, Biomolecular Structure-function Relationships and their role in the Metabolism

Citovat

ERIKSSON, Lennart, Jiří DAMBORSKÝ, Matthew EARLL, Erik JOHANSSON, Johan TRYGG and Svante WOLD. Three-Block Bi-Focal PLS (3BIF-PLS) and its Application in QSAR. SAR and QSAR in Environmental Research. USA, 2004, 5-6, No 15, p. 481-499, 18 pp. ISSN 1062-936X.

@article{561142,
   author = {Eriksson, Lennart and Damborský, Jiří and Earll, Matthew and Johansson, Erik and Trygg, Johan and Wold, Svante},
   article_location = {USA},
   article_number = {15},
   keywords = {Sphingomonas paucimobilis UT26;haloalkane dehalogenase; three-block bi-focal PLS;"DNA-fingerprinting" technology},
   language = {eng},
   issn = {1062-936X},
   journal = {SAR and QSAR in Environmental Research},
   title = {Three-Block Bi-Focal PLS (3BIF-PLS) and its Application in QSAR.},
   url = {http://ncbr.chemi.muni.cz/~jiri/pdf/sarqsar04.pdf},
   volume = {5-6},
   year = {2004}
}

TY  - JOUR
ID  - 561142
AU  - Eriksson, Lennart - Damborský, Jiří - Earll, Matthew - Johansson, Erik - Trygg, Johan - Wold, Svante
PY  - 2004
TI  - Three-Block Bi-Focal PLS (3BIF-PLS) and its Application in QSAR.
JF  - SAR and QSAR in Environmental Research
VL  - 5-6
IS  - 15
SP  - 481-499
EP  - 481-499
SN  - 1062936X
KW  - Sphingomonas paucimobilis UT26;haloalkane dehalogenase
KW  - three-block bi-focal PLS;"DNA-fingerprinting" technology
UR  - http://ncbr.chemi.muni.cz/~jiri/pdf/sarqsar04.pdf
N2  - 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 call this approach 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 three-block bi-focal PLS (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 modeling 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. full article (in PDF format)
ER  -

ERIKSSON, Lennart, Jiří DAMBORSKÝ, Matthew EARLL, Erik JOHANSSON, Johan TRYGG and Svante WOLD. Three-Block Bi-Focal PLS (3BIF-PLS) and its Application in QSAR. \textit{SAR and QSAR in Environmental Research}. USA, 2004, 5-6, No~15, p.~481-499, 18 pp. ISSN~1062-936X.

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