Nuclear magnetic resonance (1.40 T) and mid infrared (FTIR-ATR) associated with chemometrics as analytical methods for the analysis of methyl ester yield obtained by esterification reaction.
Autor(a) principal: | |
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Data de Publicação: | 2017 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da EMBRAPA (Repository Open Access to Scientific Information from EMBRAPA - Alice) |
Texto Completo: | http://www.alice.cnptia.embrapa.br/alice/handle/doc/1081648 http://dx.doi.org/10.21577/0103-5053.20170031 |
Resumo: | In this work, we compared 1.40 T nuclear magnetic resonance (NMR) to 7.05 T (60 and 300 MHz for proton, respectively), and mid-infrared with attenuated total reflectance (FTIR‑ATR), associated with chemometrics methods, for the quantification of the reaction yield during esterification of fatty acids with methanol. The results showed that the integrated intensities of the ester C=O stretching region, relative to the total C=O stretching region, is useful to quantify the fatty acid methyl ester (FAME) concentration. Comparing the results obtained by the different final models: NMR (1.40 T and 7.05 T), FTIR-ATR using multivariate partial last squares regression (PLS) with orthogonal signal correction (OSC), and univariate ordinary least squares (OLS), the NMR of 1.40 T (60 MHz for proton) showed more advantages when compared to a high field spectrometer, due to the non-use of cryogenic and solvents and less laborious work for obtaining results. |
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Nuclear magnetic resonance (1.40 T) and mid infrared (FTIR-ATR) associated with chemometrics as analytical methods for the analysis of methyl ester yield obtained by esterification reaction.EsterificaçãoInfravermelho médioQ-RMNQuimiometriabiodieselIn this work, we compared 1.40 T nuclear magnetic resonance (NMR) to 7.05 T (60 and 300 MHz for proton, respectively), and mid-infrared with attenuated total reflectance (FTIR‑ATR), associated with chemometrics methods, for the quantification of the reaction yield during esterification of fatty acids with methanol. The results showed that the integrated intensities of the ester C=O stretching region, relative to the total C=O stretching region, is useful to quantify the fatty acid methyl ester (FAME) concentration. Comparing the results obtained by the different final models: NMR (1.40 T and 7.05 T), FTIR-ATR using multivariate partial last squares regression (PLS) with orthogonal signal correction (OSC), and univariate ordinary least squares (OLS), the NMR of 1.40 T (60 MHz for proton) showed more advantages when compared to a high field spectrometer, due to the non-use of cryogenic and solvents and less laborious work for obtaining results.SARA R. M. KOLLAR, UnB; ETELVINO HENRIQUE NOVOTNY, CNPS; CLAUDIA J. DO NASCIMENTO, UNIRIO; PAULO A. Z. SUAREZ, UnB.KOLLAR, S. R. M.NOVOTNY, E. H.NASCIMENTO, C. J. doSUAREZ, P. A. Z.2017-12-06T23:27:34Z2017-12-06T23:27:34Z2017-12-0620172018-01-04T11:11:11Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleJournal of the Brazilian Chemical Society, v. 28, n. 10, p. 1917-1925, out. 2017.http://www.alice.cnptia.embrapa.br/alice/handle/doc/1081648http://dx.doi.org/10.21577/0103-5053.20170031enginfo:eu-repo/semantics/openAccessreponame:Repositório Institucional da EMBRAPA (Repository Open Access to Scientific Information from EMBRAPA - Alice)instname:Empresa Brasileira de Pesquisa Agropecuária (Embrapa)instacron:EMBRAPA2017-12-06T23:27:42Zoai:www.alice.cnptia.embrapa.br:doc/1081648Repositório InstitucionalPUBhttps://www.alice.cnptia.embrapa.br/oai/requestopendoar:21542017-12-06T23:27:42falseRepositório InstitucionalPUBhttps://www.alice.cnptia.embrapa.br/oai/requestcg-riaa@embrapa.bropendoar:21542017-12-06T23:27:42Repositório Institucional da EMBRAPA (Repository Open Access to Scientific Information from EMBRAPA - Alice) - Empresa Brasileira de Pesquisa Agropecuária (Embrapa)false |
dc.title.none.fl_str_mv |
Nuclear magnetic resonance (1.40 T) and mid infrared (FTIR-ATR) associated with chemometrics as analytical methods for the analysis of methyl ester yield obtained by esterification reaction. |
title |
Nuclear magnetic resonance (1.40 T) and mid infrared (FTIR-ATR) associated with chemometrics as analytical methods for the analysis of methyl ester yield obtained by esterification reaction. |
spellingShingle |
Nuclear magnetic resonance (1.40 T) and mid infrared (FTIR-ATR) associated with chemometrics as analytical methods for the analysis of methyl ester yield obtained by esterification reaction. KOLLAR, S. R. M. Esterificação Infravermelho médio Q-RMN Quimiometria biodiesel |
title_short |
Nuclear magnetic resonance (1.40 T) and mid infrared (FTIR-ATR) associated with chemometrics as analytical methods for the analysis of methyl ester yield obtained by esterification reaction. |
title_full |
Nuclear magnetic resonance (1.40 T) and mid infrared (FTIR-ATR) associated with chemometrics as analytical methods for the analysis of methyl ester yield obtained by esterification reaction. |
title_fullStr |
Nuclear magnetic resonance (1.40 T) and mid infrared (FTIR-ATR) associated with chemometrics as analytical methods for the analysis of methyl ester yield obtained by esterification reaction. |
title_full_unstemmed |
Nuclear magnetic resonance (1.40 T) and mid infrared (FTIR-ATR) associated with chemometrics as analytical methods for the analysis of methyl ester yield obtained by esterification reaction. |
title_sort |
Nuclear magnetic resonance (1.40 T) and mid infrared (FTIR-ATR) associated with chemometrics as analytical methods for the analysis of methyl ester yield obtained by esterification reaction. |
author |
KOLLAR, S. R. M. |
author_facet |
KOLLAR, S. R. M. NOVOTNY, E. H. NASCIMENTO, C. J. do SUAREZ, P. A. Z. |
author_role |
author |
author2 |
NOVOTNY, E. H. NASCIMENTO, C. J. do SUAREZ, P. A. Z. |
author2_role |
author author author |
dc.contributor.none.fl_str_mv |
SARA R. M. KOLLAR, UnB; ETELVINO HENRIQUE NOVOTNY, CNPS; CLAUDIA J. DO NASCIMENTO, UNIRIO; PAULO A. Z. SUAREZ, UnB. |
dc.contributor.author.fl_str_mv |
KOLLAR, S. R. M. NOVOTNY, E. H. NASCIMENTO, C. J. do SUAREZ, P. A. Z. |
dc.subject.por.fl_str_mv |
Esterificação Infravermelho médio Q-RMN Quimiometria biodiesel |
topic |
Esterificação Infravermelho médio Q-RMN Quimiometria biodiesel |
description |
In this work, we compared 1.40 T nuclear magnetic resonance (NMR) to 7.05 T (60 and 300 MHz for proton, respectively), and mid-infrared with attenuated total reflectance (FTIR‑ATR), associated with chemometrics methods, for the quantification of the reaction yield during esterification of fatty acids with methanol. The results showed that the integrated intensities of the ester C=O stretching region, relative to the total C=O stretching region, is useful to quantify the fatty acid methyl ester (FAME) concentration. Comparing the results obtained by the different final models: NMR (1.40 T and 7.05 T), FTIR-ATR using multivariate partial last squares regression (PLS) with orthogonal signal correction (OSC), and univariate ordinary least squares (OLS), the NMR of 1.40 T (60 MHz for proton) showed more advantages when compared to a high field spectrometer, due to the non-use of cryogenic and solvents and less laborious work for obtaining results. |
publishDate |
2017 |
dc.date.none.fl_str_mv |
2017-12-06T23:27:34Z 2017-12-06T23:27:34Z 2017-12-06 2017 2018-01-04T11:11:11Z |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
Journal of the Brazilian Chemical Society, v. 28, n. 10, p. 1917-1925, out. 2017. http://www.alice.cnptia.embrapa.br/alice/handle/doc/1081648 http://dx.doi.org/10.21577/0103-5053.20170031 |
identifier_str_mv |
Journal of the Brazilian Chemical Society, v. 28, n. 10, p. 1917-1925, out. 2017. |
url |
http://www.alice.cnptia.embrapa.br/alice/handle/doc/1081648 http://dx.doi.org/10.21577/0103-5053.20170031 |
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.none.fl_str_mv |
reponame:Repositório Institucional da EMBRAPA (Repository Open Access to Scientific Information from EMBRAPA - Alice) instname:Empresa Brasileira de Pesquisa Agropecuária (Embrapa) instacron:EMBRAPA |
instname_str |
Empresa Brasileira de Pesquisa Agropecuária (Embrapa) |
instacron_str |
EMBRAPA |
institution |
EMBRAPA |
reponame_str |
Repositório Institucional da EMBRAPA (Repository Open Access to Scientific Information from EMBRAPA - Alice) |
collection |
Repositório Institucional da EMBRAPA (Repository Open Access to Scientific Information from EMBRAPA - Alice) |
repository.name.fl_str_mv |
Repositório Institucional da EMBRAPA (Repository Open Access to Scientific Information from EMBRAPA - Alice) - Empresa Brasileira de Pesquisa Agropecuária (Embrapa) |
repository.mail.fl_str_mv |
cg-riaa@embrapa.br |
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1794503446057975808 |