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.
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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Format: | Artigo de periódico biblioteca |
Language: | English eng |
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2017-12-06
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Subjects: | Esterificação, Infravermelho médio, Q-RMN, Quimiometria., biodiesel., |
Online Access: | http://www.alice.cnptia.embrapa.br/alice/handle/doc/1081648 http://dx.doi.org/10.21577/0103-5053.20170031 |
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dig-alice-doc-10816482017-12-06T23:27:42Z 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. NOVOTNY, E. H. NASCIMENTO, C. J. do SUAREZ, P. A. Z. SARA R. M. KOLLAR, UnB; ETELVINO HENRIQUE NOVOTNY, CNPS; CLAUDIA J. DO NASCIMENTO, UNIRIO; PAULO A. Z. SUAREZ, UnB. Esterificação Infravermelho médio Q-RMN Quimiometria. biodiesel. 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. 2017-12-06T23:27:34Z 2017-12-06T23:27:34Z 2017-12-06 2017 2018-01-04T11:11:11Z Artigo de periódico 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 en eng openAccess |
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Esterificação Infravermelho médio Q-RMN Quimiometria. biodiesel. Esterificação Infravermelho médio Q-RMN Quimiometria. biodiesel. |
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Esterificação Infravermelho médio Q-RMN Quimiometria. biodiesel. Esterificação Infravermelho médio Q-RMN Quimiometria. biodiesel. KOLLAR, S. R. M. NOVOTNY, E. H. NASCIMENTO, C. J. do SUAREZ, P. A. Z. 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. |
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. |
author2 |
SARA R. M. KOLLAR, UnB; ETELVINO HENRIQUE NOVOTNY, CNPS; CLAUDIA J. DO NASCIMENTO, UNIRIO; PAULO A. Z. SUAREZ, UnB. |
author_facet |
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. do SUAREZ, P. A. Z. |
format |
Artigo de periódico |
topic_facet |
Esterificação Infravermelho médio Q-RMN Quimiometria. biodiesel. |
author |
KOLLAR, S. R. M. NOVOTNY, E. H. NASCIMENTO, C. J. do SUAREZ, P. A. Z. |
author_sort |
KOLLAR, S. R. M. |
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. |
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. |
publishDate |
2017-12-06 |
url |
http://www.alice.cnptia.embrapa.br/alice/handle/doc/1081648 http://dx.doi.org/10.21577/0103-5053.20170031 |
work_keys_str_mv |
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