Application of GA-PLS and GA-KPLS calculations for the prediction of the retention indices of essential oils

Detalhes bibliográficos
Autor(a) principal: Noorizadeh,Hadi
Data de Publicação: 2011
Outros Autores: Farmany,Abbas, Noorizadeh,Mehrab
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422011000800019
Resumo: Genetic algorithm and partial least square (GA-PLS) and kernel PLS (GA-KPLS) techniques were used to investigate the correlation between retention indices (RI) and descriptors for 117 diverse compounds in essential oils from 5 Pimpinella species gathered from central Turkey which were obtained by gas chromatography and gas chromatography-mass spectrometry. The square correlation coefficient leave-group-out cross validation (LGO-CV) (Q²) between experimental and predicted RI for training set by GA-PLS and GA-KPLS was 0.940 and 0.963, respectively. This indicates that GA-KPLS can be used as an alternative modeling tool for quantitative structure-retention relationship (QSRR) studies.
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spelling Application of GA-PLS and GA-KPLS calculations for the prediction of the retention indices of essential oilsessential oilsgas chromatography-mass spectrometryQSRRGenetic algorithm and partial least square (GA-PLS) and kernel PLS (GA-KPLS) techniques were used to investigate the correlation between retention indices (RI) and descriptors for 117 diverse compounds in essential oils from 5 Pimpinella species gathered from central Turkey which were obtained by gas chromatography and gas chromatography-mass spectrometry. The square correlation coefficient leave-group-out cross validation (LGO-CV) (Q²) between experimental and predicted RI for training set by GA-PLS and GA-KPLS was 0.940 and 0.963, respectively. This indicates that GA-KPLS can be used as an alternative modeling tool for quantitative structure-retention relationship (QSRR) studies.Sociedade Brasileira de Química2011-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422011000800019Química Nova v.34 n.8 2011reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0100-40422011000800019info:eu-repo/semantics/openAccessNoorizadeh,HadiFarmany,AbbasNoorizadeh,Mehrabeng2011-10-06T00:00:00Zoai:scielo:S0100-40422011000800019Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2011-10-06T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv Application of GA-PLS and GA-KPLS calculations for the prediction of the retention indices of essential oils
title Application of GA-PLS and GA-KPLS calculations for the prediction of the retention indices of essential oils
spellingShingle Application of GA-PLS and GA-KPLS calculations for the prediction of the retention indices of essential oils
Noorizadeh,Hadi
essential oils
gas chromatography-mass spectrometry
QSRR
title_short Application of GA-PLS and GA-KPLS calculations for the prediction of the retention indices of essential oils
title_full Application of GA-PLS and GA-KPLS calculations for the prediction of the retention indices of essential oils
title_fullStr Application of GA-PLS and GA-KPLS calculations for the prediction of the retention indices of essential oils
title_full_unstemmed Application of GA-PLS and GA-KPLS calculations for the prediction of the retention indices of essential oils
title_sort Application of GA-PLS and GA-KPLS calculations for the prediction of the retention indices of essential oils
author Noorizadeh,Hadi
author_facet Noorizadeh,Hadi
Farmany,Abbas
Noorizadeh,Mehrab
author_role author
author2 Farmany,Abbas
Noorizadeh,Mehrab
author2_role author
author
dc.contributor.author.fl_str_mv Noorizadeh,Hadi
Farmany,Abbas
Noorizadeh,Mehrab
dc.subject.por.fl_str_mv essential oils
gas chromatography-mass spectrometry
QSRR
topic essential oils
gas chromatography-mass spectrometry
QSRR
description Genetic algorithm and partial least square (GA-PLS) and kernel PLS (GA-KPLS) techniques were used to investigate the correlation between retention indices (RI) and descriptors for 117 diverse compounds in essential oils from 5 Pimpinella species gathered from central Turkey which were obtained by gas chromatography and gas chromatography-mass spectrometry. The square correlation coefficient leave-group-out cross validation (LGO-CV) (Q²) between experimental and predicted RI for training set by GA-PLS and GA-KPLS was 0.940 and 0.963, respectively. This indicates that GA-KPLS can be used as an alternative modeling tool for quantitative structure-retention relationship (QSRR) studies.
publishDate 2011
dc.date.none.fl_str_mv 2011-01-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422011000800019
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422011000800019
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0100-40422011000800019
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv Sociedade Brasileira de Química
publisher.none.fl_str_mv Sociedade Brasileira de Química
dc.source.none.fl_str_mv Química Nova v.34 n.8 2011
reponame:Química Nova (Online)
instname:Sociedade Brasileira de Química (SBQ)
instacron:SBQ
instname_str Sociedade Brasileira de Química (SBQ)
instacron_str SBQ
institution SBQ
reponame_str Química Nova (Online)
collection Química Nova (Online)
repository.name.fl_str_mv Química Nova (Online) - Sociedade Brasileira de Química (SBQ)
repository.mail.fl_str_mv quimicanova@sbq.org.br
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