Quimiometria I: calibração multivariada, um tutorial

Detalhes bibliográficos
Autor(a) principal: Ferreira,Márcia M. C.
Data de Publicação: 1999
Outros Autores: Antunes,Alexandre M., Melgo,Marisa S., Volpe,Pedro L. O.
Tipo de documento: Artigo
Idioma: por
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421999000500016
Resumo: The aim of this work is to present a tutorial on Multivariate Calibration, a tool which is nowadays necessary in basically most laboratories but very often misused. The basic concepts of preprocessing, principal component analysis (PCA), principal component regression (PCR) and partial least squares (PLS) are given. The two basic steps on any calibration procedure: model building and validation are fully discussed. The concepts of cross validation (to determine the number of factors to be used in the model), leverage and studentized residuals (to detect outliers) for the validation step are given. The whole calibration procedure is illustrated using spectra recorded for ternary mixtures of 2,4,6 trinitrophenolate, 2,4 dinitrophenolate and 2,5 dinitrophenolate followed by the concentration prediction of these three chemical species during a diffusion experiment through a hydrophobic liquid membrane. MATLAB software is used for numerical calculations. Most of the commands for the analysis are provided in order to allow a non-specialist to follow step by step the analysis.
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spelling Quimiometria I: calibração multivariada, um tutorialchemometricsmultivariate calibrationPLSPCRliquid membranesThe aim of this work is to present a tutorial on Multivariate Calibration, a tool which is nowadays necessary in basically most laboratories but very often misused. The basic concepts of preprocessing, principal component analysis (PCA), principal component regression (PCR) and partial least squares (PLS) are given. The two basic steps on any calibration procedure: model building and validation are fully discussed. The concepts of cross validation (to determine the number of factors to be used in the model), leverage and studentized residuals (to detect outliers) for the validation step are given. The whole calibration procedure is illustrated using spectra recorded for ternary mixtures of 2,4,6 trinitrophenolate, 2,4 dinitrophenolate and 2,5 dinitrophenolate followed by the concentration prediction of these three chemical species during a diffusion experiment through a hydrophobic liquid membrane. MATLAB software is used for numerical calculations. Most of the commands for the analysis are provided in order to allow a non-specialist to follow step by step the analysis.Sociedade Brasileira de Química1999-09-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421999000500016Química Nova v.22 n.5 1999reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0100-40421999000500016info:eu-repo/semantics/openAccessFerreira,Márcia M. C.Antunes,Alexandre M.Melgo,Marisa S.Volpe,Pedro L. O.por2000-02-04T00:00:00Zoai:scielo:S0100-40421999000500016Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2000-02-04T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv Quimiometria I: calibração multivariada, um tutorial
title Quimiometria I: calibração multivariada, um tutorial
spellingShingle Quimiometria I: calibração multivariada, um tutorial
Ferreira,Márcia M. C.
chemometrics
multivariate calibration
PLS
PCR
liquid membranes
title_short Quimiometria I: calibração multivariada, um tutorial
title_full Quimiometria I: calibração multivariada, um tutorial
title_fullStr Quimiometria I: calibração multivariada, um tutorial
title_full_unstemmed Quimiometria I: calibração multivariada, um tutorial
title_sort Quimiometria I: calibração multivariada, um tutorial
author Ferreira,Márcia M. C.
author_facet Ferreira,Márcia M. C.
Antunes,Alexandre M.
Melgo,Marisa S.
Volpe,Pedro L. O.
author_role author
author2 Antunes,Alexandre M.
Melgo,Marisa S.
Volpe,Pedro L. O.
author2_role author
author
author
dc.contributor.author.fl_str_mv Ferreira,Márcia M. C.
Antunes,Alexandre M.
Melgo,Marisa S.
Volpe,Pedro L. O.
dc.subject.por.fl_str_mv chemometrics
multivariate calibration
PLS
PCR
liquid membranes
topic chemometrics
multivariate calibration
PLS
PCR
liquid membranes
description The aim of this work is to present a tutorial on Multivariate Calibration, a tool which is nowadays necessary in basically most laboratories but very often misused. The basic concepts of preprocessing, principal component analysis (PCA), principal component regression (PCR) and partial least squares (PLS) are given. The two basic steps on any calibration procedure: model building and validation are fully discussed. The concepts of cross validation (to determine the number of factors to be used in the model), leverage and studentized residuals (to detect outliers) for the validation step are given. The whole calibration procedure is illustrated using spectra recorded for ternary mixtures of 2,4,6 trinitrophenolate, 2,4 dinitrophenolate and 2,5 dinitrophenolate followed by the concentration prediction of these three chemical species during a diffusion experiment through a hydrophobic liquid membrane. MATLAB software is used for numerical calculations. Most of the commands for the analysis are provided in order to allow a non-specialist to follow step by step the analysis.
publishDate 1999
dc.date.none.fl_str_mv 1999-09-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
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dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421999000500016
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421999000500016
dc.language.iso.fl_str_mv por
language por
dc.relation.none.fl_str_mv 10.1590/S0100-40421999000500016
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.22 n.5 1999
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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