Fighting Collinearity in QSPR Equations for Solution Kinetics with the Monte Carlo Method and Total Weighting

Detalhes bibliográficos
Autor(a) principal: Elvas-Leitão,Ruben A.
Data de Publicação: 2016
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Journal of the Brazilian Chemical Society (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532016001102070
Resumo: A Monte Carlo method is used in addition to functional and individual weighting to overcome multicollinearity problems in multiple linear regression equations applied as quantitative-structure-property-relationships, allowing the estimation of correct coefficient confidence intervals. The method was applied to rate constants for the Menschutkin reaction between Et3N and EtI in mono- and di-alcohols, at 25.00 ºC. Results show that the use of our methodology produces a significant improvement upon confidence interval estimates regardless of the level of collinearity present. Addition of weighting shows additional advantages, increasing the overall consistency of the regression process.
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spelling Fighting Collinearity in QSPR Equations for Solution Kinetics with the Monte Carlo Method and Total WeightingMonte CarlomulticollinearitycorrelationMLRA Monte Carlo method is used in addition to functional and individual weighting to overcome multicollinearity problems in multiple linear regression equations applied as quantitative-structure-property-relationships, allowing the estimation of correct coefficient confidence intervals. The method was applied to rate constants for the Menschutkin reaction between Et3N and EtI in mono- and di-alcohols, at 25.00 ºC. Results show that the use of our methodology produces a significant improvement upon confidence interval estimates regardless of the level of collinearity present. Addition of weighting shows additional advantages, increasing the overall consistency of the regression process.Sociedade Brasileira de Química2016-11-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532016001102070Journal of the Brazilian Chemical Society v.27 n.11 2016reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.5935/0103-5053.20160097info:eu-repo/semantics/openAccessElvas-Leitão,Ruben A.eng2016-11-04T00:00:00Zoai:scielo:S0103-50532016001102070Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2016-11-04T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv Fighting Collinearity in QSPR Equations for Solution Kinetics with the Monte Carlo Method and Total Weighting
title Fighting Collinearity in QSPR Equations for Solution Kinetics with the Monte Carlo Method and Total Weighting
spellingShingle Fighting Collinearity in QSPR Equations for Solution Kinetics with the Monte Carlo Method and Total Weighting
Elvas-Leitão,Ruben A.
Monte Carlo
multicollinearity
correlation
MLR
title_short Fighting Collinearity in QSPR Equations for Solution Kinetics with the Monte Carlo Method and Total Weighting
title_full Fighting Collinearity in QSPR Equations for Solution Kinetics with the Monte Carlo Method and Total Weighting
title_fullStr Fighting Collinearity in QSPR Equations for Solution Kinetics with the Monte Carlo Method and Total Weighting
title_full_unstemmed Fighting Collinearity in QSPR Equations for Solution Kinetics with the Monte Carlo Method and Total Weighting
title_sort Fighting Collinearity in QSPR Equations for Solution Kinetics with the Monte Carlo Method and Total Weighting
author Elvas-Leitão,Ruben A.
author_facet Elvas-Leitão,Ruben A.
author_role author
dc.contributor.author.fl_str_mv Elvas-Leitão,Ruben A.
dc.subject.por.fl_str_mv Monte Carlo
multicollinearity
correlation
MLR
topic Monte Carlo
multicollinearity
correlation
MLR
description A Monte Carlo method is used in addition to functional and individual weighting to overcome multicollinearity problems in multiple linear regression equations applied as quantitative-structure-property-relationships, allowing the estimation of correct coefficient confidence intervals. The method was applied to rate constants for the Menschutkin reaction between Et3N and EtI in mono- and di-alcohols, at 25.00 ºC. Results show that the use of our methodology produces a significant improvement upon confidence interval estimates regardless of the level of collinearity present. Addition of weighting shows additional advantages, increasing the overall consistency of the regression process.
publishDate 2016
dc.date.none.fl_str_mv 2016-11-01
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=S0103-50532016001102070
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532016001102070
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.5935/0103-5053.20160097
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 Journal of the Brazilian Chemical Society v.27 n.11 2016
reponame:Journal of the Brazilian Chemical Society (Online)
instname:Sociedade Brasileira de Química (SBQ)
instacron:SBQ
instname_str Sociedade Brasileira de Química (SBQ)
instacron_str SBQ
institution SBQ
reponame_str Journal of the Brazilian Chemical Society (Online)
collection Journal of the Brazilian Chemical Society (Online)
repository.name.fl_str_mv Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)
repository.mail.fl_str_mv ||office@jbcs.sbq.org.br
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