Multivariate regression models for the simultaneous quantitative analysis of calcium and magnesium carbonates and magnesium oxide through drifts data

Detalhes bibliográficos
Autor(a) principal: Marder,Luciano
Data de Publicação: 2006
Outros Autores: Tomedi,Paulo, Ferrão,Marco F., Jablonski,André, Davanzo,Celso U.
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=S0103-50532006000300025
Resumo: In the present work multivariate regression models were developed for the quantitative analysis of ternary systems using Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS) to determine the concentration in weight of calcium carbonate, magnesium carbonate and magnesium oxide. Nineteen spectra of standard samples previously defined in ternary diagram by mixture design were prepared and mid-infrared diffuse reflectance spectra were recorded. The partial least squares (PLS) regression method was applied to the model. The spectra set was preprocessed by either mean-centered and variance-scaled (model 2) or mean-centered only (model 1). The results based on the prediction performance of the external validation set expressed by RMSEP (root mean square error of prediction) demonstrated that it is possible to develop good models to simultaneously determine calcium carbonate, magnesium carbonate and magnesium oxide content in powdered samples that can be used in the study of the thermal decomposition of dolomite rocks.
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spelling Multivariate regression models for the simultaneous quantitative analysis of calcium and magnesium carbonates and magnesium oxide through drifts datadolomiteDRIFTSpartial least squaresmultivariate regressionternary mixture designIn the present work multivariate regression models were developed for the quantitative analysis of ternary systems using Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS) to determine the concentration in weight of calcium carbonate, magnesium carbonate and magnesium oxide. Nineteen spectra of standard samples previously defined in ternary diagram by mixture design were prepared and mid-infrared diffuse reflectance spectra were recorded. The partial least squares (PLS) regression method was applied to the model. The spectra set was preprocessed by either mean-centered and variance-scaled (model 2) or mean-centered only (model 1). The results based on the prediction performance of the external validation set expressed by RMSEP (root mean square error of prediction) demonstrated that it is possible to develop good models to simultaneously determine calcium carbonate, magnesium carbonate and magnesium oxide content in powdered samples that can be used in the study of the thermal decomposition of dolomite rocks.Sociedade Brasileira de Química2006-06-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532006000300025Journal of the Brazilian Chemical Society v.17 n.3 2006reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0103-50532006000300025info:eu-repo/semantics/openAccessMarder,LucianoTomedi,PauloFerrão,Marco F.Jablonski,AndréDavanzo,Celso U.eng2006-05-25T00:00:00Zoai:scielo:S0103-50532006000300025Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2006-05-25T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv Multivariate regression models for the simultaneous quantitative analysis of calcium and magnesium carbonates and magnesium oxide through drifts data
title Multivariate regression models for the simultaneous quantitative analysis of calcium and magnesium carbonates and magnesium oxide through drifts data
spellingShingle Multivariate regression models for the simultaneous quantitative analysis of calcium and magnesium carbonates and magnesium oxide through drifts data
Marder,Luciano
dolomite
DRIFTS
partial least squares
multivariate regression
ternary mixture design
title_short Multivariate regression models for the simultaneous quantitative analysis of calcium and magnesium carbonates and magnesium oxide through drifts data
title_full Multivariate regression models for the simultaneous quantitative analysis of calcium and magnesium carbonates and magnesium oxide through drifts data
title_fullStr Multivariate regression models for the simultaneous quantitative analysis of calcium and magnesium carbonates and magnesium oxide through drifts data
title_full_unstemmed Multivariate regression models for the simultaneous quantitative analysis of calcium and magnesium carbonates and magnesium oxide through drifts data
title_sort Multivariate regression models for the simultaneous quantitative analysis of calcium and magnesium carbonates and magnesium oxide through drifts data
author Marder,Luciano
author_facet Marder,Luciano
Tomedi,Paulo
Ferrão,Marco F.
Jablonski,André
Davanzo,Celso U.
author_role author
author2 Tomedi,Paulo
Ferrão,Marco F.
Jablonski,André
Davanzo,Celso U.
author2_role author
author
author
author
dc.contributor.author.fl_str_mv Marder,Luciano
Tomedi,Paulo
Ferrão,Marco F.
Jablonski,André
Davanzo,Celso U.
dc.subject.por.fl_str_mv dolomite
DRIFTS
partial least squares
multivariate regression
ternary mixture design
topic dolomite
DRIFTS
partial least squares
multivariate regression
ternary mixture design
description In the present work multivariate regression models were developed for the quantitative analysis of ternary systems using Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS) to determine the concentration in weight of calcium carbonate, magnesium carbonate and magnesium oxide. Nineteen spectra of standard samples previously defined in ternary diagram by mixture design were prepared and mid-infrared diffuse reflectance spectra were recorded. The partial least squares (PLS) regression method was applied to the model. The spectra set was preprocessed by either mean-centered and variance-scaled (model 2) or mean-centered only (model 1). The results based on the prediction performance of the external validation set expressed by RMSEP (root mean square error of prediction) demonstrated that it is possible to develop good models to simultaneously determine calcium carbonate, magnesium carbonate and magnesium oxide content in powdered samples that can be used in the study of the thermal decomposition of dolomite rocks.
publishDate 2006
dc.date.none.fl_str_mv 2006-06-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
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dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532006000300025
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532006000300025
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0103-50532006000300025
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.17 n.3 2006
reponame:Journal of the Brazilian Chemical Society (Online)
instname:Sociedade Brasileira de Química (SBQ)
instacron:SBQ
instname_str Sociedade Brasileira de Química (SBQ)
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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)
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