A novel approach for development of a multivariate calibration model using a Doehlert experimental design: Application for prediction of key gasoline properties by Near-infrared Spectroscopy

Detalhes bibliográficos
Autor(a) principal: Rebouças, Márcio das Virgens
Data de Publicação: 2011
Outros Autores: Santos, Jamile Batista dos, Pimentel, Maria Fernanda, Teixeira, Leonardo Sena Gomes
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFBA
Texto Completo: http://www.repositorio.ufba.br/ri/handle/ri/5414
Resumo: Acesso restrito: Texto completo. p. 185-193.
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spelling Rebouças, Márcio das VirgensSantos, Jamile Batista dosPimentel, Maria FernandaTeixeira, Leonardo Sena GomesRebouças, Márcio das VirgensSantos, Jamile Batista dosPimentel, Maria FernandaTeixeira, Leonardo Sena Gomes2012-02-14T11:23:58Z2011-050169-743http://www.repositorio.ufba.br/ri/handle/ri/5414v. 107, n. 1.Acesso restrito: Texto completo. p. 185-193.Alternative methods for quality control in the petroleum industry have been obtained using Near-infrared Spectroscopy (NIRS) combined with multivariate techniques such as PLS (Partial Least-Square). The process of development and refinement of PLS models usually follows a nonsystematic and univariate procedure. The Standard Error of Cross Validation (SECV), the Standard Error of Prediction (SEP) and the determination coefficient (r2 regr.) are usually the only guides used in pursuit of the best model. In the present work, a novel approach was proposed using a Doehlert experimental design with three input variables (wavenumber range,preprocessing technique and regression/validation technique) varied at 5, 7 and 3 levels, respectively. Besides SECV, SEP and r2 regr., some additional response variables, such as the slope, r2 and pvalue from the external validation, as well as the number of PLS factors, were simultaneously assessed to find the optimum conditions for PLS modeling. The optimum setting for each input variable was simultaneously defined through a multivariate approach using a desirability function. With the proposed approach, the main and interaction effects could also be investigated. The methodology was successfully applied to obtain PLS models to monitor the gasoline quality through the process of product loading in trucks. To prevent product contamination or adulteration, fast prediction of key properties was obtained from FT-NIR spectra within the 7300–3900 cm−1 region with SECV in the range 0.04–0.63% w/w for composition (Aromatics, Saturates, Olefins and Benzene) and 0.0008 for Relative Density 20/4 °C. Each optimized PLS model was obtained with less than 40 modeling runs, demonstrating the efficiency of the proposed approach.Submitted by JURANDI DE SOUZA SILVA (jssufba@hotmail.com) on 2012-02-14T11:23:58Z No. of bitstreams: 1 __pdn.sciencedirect.com_....0-S0169743911000578-main.pdf: 355608 bytes, checksum: bbbd461bf4535b5f727a6409dbb9c82a (MD5)Made available in DSpace on 2012-02-14T11:23:58Z (GMT). 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dc.title.pt_BR.fl_str_mv A novel approach for development of a multivariate calibration model using a Doehlert experimental design: Application for prediction of key gasoline properties by Near-infrared Spectroscopy
dc.title.alternative.pt_BR.fl_str_mv Chemometrics and Intelligent Laboratory Systems
title A novel approach for development of a multivariate calibration model using a Doehlert experimental design: Application for prediction of key gasoline properties by Near-infrared Spectroscopy
spellingShingle A novel approach for development of a multivariate calibration model using a Doehlert experimental design: Application for prediction of key gasoline properties by Near-infrared Spectroscopy
Rebouças, Márcio das Virgens
Near infrared
Doehlert matrix
Design of experiments
Multivariate calibration
Gasoline
Desirability function
title_short A novel approach for development of a multivariate calibration model using a Doehlert experimental design: Application for prediction of key gasoline properties by Near-infrared Spectroscopy
title_full A novel approach for development of a multivariate calibration model using a Doehlert experimental design: Application for prediction of key gasoline properties by Near-infrared Spectroscopy
title_fullStr A novel approach for development of a multivariate calibration model using a Doehlert experimental design: Application for prediction of key gasoline properties by Near-infrared Spectroscopy
title_full_unstemmed A novel approach for development of a multivariate calibration model using a Doehlert experimental design: Application for prediction of key gasoline properties by Near-infrared Spectroscopy
title_sort A novel approach for development of a multivariate calibration model using a Doehlert experimental design: Application for prediction of key gasoline properties by Near-infrared Spectroscopy
author Rebouças, Márcio das Virgens
author_facet Rebouças, Márcio das Virgens
Santos, Jamile Batista dos
Pimentel, Maria Fernanda
Teixeira, Leonardo Sena Gomes
author_role author
author2 Santos, Jamile Batista dos
Pimentel, Maria Fernanda
Teixeira, Leonardo Sena Gomes
author2_role author
author
author
dc.contributor.author.fl_str_mv Rebouças, Márcio das Virgens
Santos, Jamile Batista dos
Pimentel, Maria Fernanda
Teixeira, Leonardo Sena Gomes
Rebouças, Márcio das Virgens
Santos, Jamile Batista dos
Pimentel, Maria Fernanda
Teixeira, Leonardo Sena Gomes
dc.subject.por.fl_str_mv Near infrared
Doehlert matrix
Design of experiments
Multivariate calibration
Gasoline
Desirability function
topic Near infrared
Doehlert matrix
Design of experiments
Multivariate calibration
Gasoline
Desirability function
description Acesso restrito: Texto completo. p. 185-193.
publishDate 2011
dc.date.issued.fl_str_mv 2011-05
dc.date.accessioned.fl_str_mv 2012-02-14T11:23:58Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://www.repositorio.ufba.br/ri/handle/ri/5414
dc.identifier.issn.none.fl_str_mv 0169-743
dc.identifier.number.pt_BR.fl_str_mv v. 107, n. 1.
identifier_str_mv 0169-743
v. 107, n. 1.
url http://www.repositorio.ufba.br/ri/handle/ri/5414
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.source.pt_BR.fl_str_mv http://dx.doi.org.ez10.periodicos.capes.gov.br/10.1016/j.chemolab.2011.03.007
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