Quimiometria I: calibração multivariada, um tutorial
Autor(a) principal: | |
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Data de Publicação: | 1999 |
Outros Autores: | , , |
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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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 |
status_str |
publishedVersion |
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 |
_version_ |
1750318101228945408 |