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
Autor(a) principal: | |
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Data de Publicação: | 2011 |
Outros Autores: | , , |
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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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 |
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eng |
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eng |
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info:eu-repo/semantics/openAccess |
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http://dx.doi.org.ez10.periodicos.capes.gov.br/10.1016/j.chemolab.2011.03.007 |
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