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.

Základní údaje

Originální název

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

Název česky

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

Autoři

ERIKSSON, Lennart; Jiří DAMBORSKÝ; Matthew EARLL; Erik JOHANSSON; Johan TRYGG a Svante WOLD

Vydání

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

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10103 Statistics and probability

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 1.546

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14310/04:00010493

Organizační jednotka

Přírodovědecká fakulta

UT WoS

000225717600014

Klíčová slova anglicky

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

Štítky

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

Změněno: 19. 3. 2010 12:10, prof. Mgr. Jiří Damborský, Dr.

Anotace

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)

Česky

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).

Návaznosti

ME 551, projekt VaV

Název: Konstrukce dehalogenujících enzymů pro biotechnologické aplikace

MSM 143100005, záměr

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

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, Strukturně-funkční vztahy biomolekul a jejich role v metabolismu

Citovat

ERIKSSON, Lennart; Jiří DAMBORSKÝ; Matthew EARLL; Erik JOHANSSON; Johan TRYGG a Svante WOLD. Three-Block Bi-Focal PLS (3BIF-PLS) and its Application in QSAR. SAR and QSAR in Environmental Research. USA, 2004, roč. 5-6, č. 15, s. 481-499, 18 s. 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 a Svante WOLD. Three-Block Bi-Focal PLS (3BIF-PLS) and its Application in QSAR. \textit{SAR and QSAR in Environmental Research}. USA, 2004, roč.~5-6, č.~15, s.~481-499, 18 s. ISSN~1062-936X.

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