Green method by diffuse reflectance infrared spectroscopy and spectral region selection for the quantification of sulphamethoxazole and trimethoprim in pharmaceutical formulations

Detalhes bibliográficos
Autor(a) principal: Silva, Fabiana Ernestina Barcellos da
Data de Publicação: 2016
Outros Autores: Flores, Erico Marlon de Moraes, Parisotto, Graciele, Müller, Edson Irineu, Ferrão, Marco Flôres
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFRGS
Texto Completo: http://hdl.handle.net/10183/142281
Resumo: An alternative method for the quantifi cation of sulphametoxazole (SMZ) and trimethoprim (TMP) using diffuse refl ectance infrared Fourier-transform spectroscopy (DRIFTS) and partial least square regression (PLS) was developed. Interval Partial Least Square (iPLS) and Synergy Partial Least Square (siPLS) were applied to select a spectral range that provided the lowest prediction error in comparison to the full-spectrum model. Fifteen commercial tablet formulations and forty-nine synthetic samples were used. The ranges of concentration considered were 400 to 900 mg g-1 SMZ and 80 to 240 mg g-1 TMP. Spectral data were recorded between 600 and 4000 cm-1 with a 4 cm-1 resolution by Diffuse Refl ectance Infrared Fourier Transform Spectroscopy (DRIFTS). The proposed procedure was compared to high performance liquid chromatography (HPLC). The results obtained from the root mean square error of prediction (RMSEP), during the validation of the models for samples of sulphamethoxazole (SMZ) and trimethoprim (TMP) using siPLS, demonstrate that this approach is a valid technique for use in quantitative analysis of pharmaceutical formulations. The selected interval algorithm allowed building regression models with minor errors when compared to the full spectrum PLS model. A RMSEP of 13.03 mg g-1 for SMZ and 4.88 mg g-1 for TMP was obtained after the selection the best spectral regions by siPLS.
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spelling Silva, Fabiana Ernestina Barcellos daFlores, Erico Marlon de MoraesParisotto, GracieleMüller, Edson IrineuFerrão, Marco Flôres2016-06-04T02:09:37Z20160001-3765http://hdl.handle.net/10183/142281000987576An alternative method for the quantifi cation of sulphametoxazole (SMZ) and trimethoprim (TMP) using diffuse refl ectance infrared Fourier-transform spectroscopy (DRIFTS) and partial least square regression (PLS) was developed. Interval Partial Least Square (iPLS) and Synergy Partial Least Square (siPLS) were applied to select a spectral range that provided the lowest prediction error in comparison to the full-spectrum model. Fifteen commercial tablet formulations and forty-nine synthetic samples were used. The ranges of concentration considered were 400 to 900 mg g-1 SMZ and 80 to 240 mg g-1 TMP. Spectral data were recorded between 600 and 4000 cm-1 with a 4 cm-1 resolution by Diffuse Refl ectance Infrared Fourier Transform Spectroscopy (DRIFTS). The proposed procedure was compared to high performance liquid chromatography (HPLC). The results obtained from the root mean square error of prediction (RMSEP), during the validation of the models for samples of sulphamethoxazole (SMZ) and trimethoprim (TMP) using siPLS, demonstrate that this approach is a valid technique for use in quantitative analysis of pharmaceutical formulations. The selected interval algorithm allowed building regression models with minor errors when compared to the full spectrum PLS model. A RMSEP of 13.03 mg g-1 for SMZ and 4.88 mg g-1 for TMP was obtained after the selection the best spectral regions by siPLS.application/pdfengAnais da Academia Brasileira de Ciências. Rio de Janeiro. Vol. 88, no. 1 (Mar. 2016), p. 1-15Espectroscopia : Infravermelho : Transformada de fourierQuimiometriaCromatografia liquidaSulfametoxazolTrimetoprimChemometricsDiffuse reflectance infrared Fourier transform spectroscopyGreen analytical methodHigh performance liquid chromatographyInterval partial least squares (iPLS)Synergy partial least squares (siPLS)Green method by diffuse reflectance infrared spectroscopy and spectral region selection for the quantification of sulphamethoxazole and trimethoprim in pharmaceutical formulationsinfo:eu-repo/semantics/articleinfo:eu-repo/semantics/otherinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/openAccessreponame:Repositório Institucional da UFRGSinstname:Universidade Federal do Rio Grande do Sul (UFRGS)instacron:UFRGSORIGINAL000987576.pdf000987576.pdfTexto completo (inglês)application/pdf1516004http://www.lume.ufrgs.br/bitstream/10183/142281/1/000987576.pdfb39b3b50c481013ecd3102674540cc25MD51TEXT000987576.pdf.txt000987576.pdf.txtExtracted Texttext/plain43678http://www.lume.ufrgs.br/bitstream/10183/142281/2/000987576.pdf.txtb5466bd506fbd3207c60c28369b8f750MD52THUMBNAIL000987576.pdf.jpg000987576.pdf.jpgGenerated Thumbnailimage/jpeg1917http://www.lume.ufrgs.br/bitstream/10183/142281/3/000987576.pdf.jpg2de2c70e3867a895cee839c6a6f7bab9MD5310183/1422812021-09-18 04:53:47.919033oai:www.lume.ufrgs.br:10183/142281Repositório de PublicaçõesPUBhttps://lume.ufrgs.br/oai/requestopendoar:2021-09-18T07:53:47Repositório Institucional da UFRGS - Universidade Federal do Rio Grande do Sul (UFRGS)false
dc.title.pt_BR.fl_str_mv Green method by diffuse reflectance infrared spectroscopy and spectral region selection for the quantification of sulphamethoxazole and trimethoprim in pharmaceutical formulations
title Green method by diffuse reflectance infrared spectroscopy and spectral region selection for the quantification of sulphamethoxazole and trimethoprim in pharmaceutical formulations
spellingShingle Green method by diffuse reflectance infrared spectroscopy and spectral region selection for the quantification of sulphamethoxazole and trimethoprim in pharmaceutical formulations
Silva, Fabiana Ernestina Barcellos da
Espectroscopia : Infravermelho : Transformada de fourier
Quimiometria
Cromatografia liquida
Sulfametoxazol
Trimetoprim
Chemometrics
Diffuse reflectance infrared Fourier transform spectroscopy
Green analytical method
High performance liquid chromatography
Interval partial least squares (iPLS)
Synergy partial least squares (siPLS)
title_short Green method by diffuse reflectance infrared spectroscopy and spectral region selection for the quantification of sulphamethoxazole and trimethoprim in pharmaceutical formulations
title_full Green method by diffuse reflectance infrared spectroscopy and spectral region selection for the quantification of sulphamethoxazole and trimethoprim in pharmaceutical formulations
title_fullStr Green method by diffuse reflectance infrared spectroscopy and spectral region selection for the quantification of sulphamethoxazole and trimethoprim in pharmaceutical formulations
title_full_unstemmed Green method by diffuse reflectance infrared spectroscopy and spectral region selection for the quantification of sulphamethoxazole and trimethoprim in pharmaceutical formulations
title_sort Green method by diffuse reflectance infrared spectroscopy and spectral region selection for the quantification of sulphamethoxazole and trimethoprim in pharmaceutical formulations
author Silva, Fabiana Ernestina Barcellos da
author_facet Silva, Fabiana Ernestina Barcellos da
Flores, Erico Marlon de Moraes
Parisotto, Graciele
Müller, Edson Irineu
Ferrão, Marco Flôres
author_role author
author2 Flores, Erico Marlon de Moraes
Parisotto, Graciele
Müller, Edson Irineu
Ferrão, Marco Flôres
author2_role author
author
author
author
dc.contributor.author.fl_str_mv Silva, Fabiana Ernestina Barcellos da
Flores, Erico Marlon de Moraes
Parisotto, Graciele
Müller, Edson Irineu
Ferrão, Marco Flôres
dc.subject.por.fl_str_mv Espectroscopia : Infravermelho : Transformada de fourier
Quimiometria
Cromatografia liquida
Sulfametoxazol
Trimetoprim
topic Espectroscopia : Infravermelho : Transformada de fourier
Quimiometria
Cromatografia liquida
Sulfametoxazol
Trimetoprim
Chemometrics
Diffuse reflectance infrared Fourier transform spectroscopy
Green analytical method
High performance liquid chromatography
Interval partial least squares (iPLS)
Synergy partial least squares (siPLS)
dc.subject.eng.fl_str_mv Chemometrics
Diffuse reflectance infrared Fourier transform spectroscopy
Green analytical method
High performance liquid chromatography
Interval partial least squares (iPLS)
Synergy partial least squares (siPLS)
description An alternative method for the quantifi cation of sulphametoxazole (SMZ) and trimethoprim (TMP) using diffuse refl ectance infrared Fourier-transform spectroscopy (DRIFTS) and partial least square regression (PLS) was developed. Interval Partial Least Square (iPLS) and Synergy Partial Least Square (siPLS) were applied to select a spectral range that provided the lowest prediction error in comparison to the full-spectrum model. Fifteen commercial tablet formulations and forty-nine synthetic samples were used. The ranges of concentration considered were 400 to 900 mg g-1 SMZ and 80 to 240 mg g-1 TMP. Spectral data were recorded between 600 and 4000 cm-1 with a 4 cm-1 resolution by Diffuse Refl ectance Infrared Fourier Transform Spectroscopy (DRIFTS). The proposed procedure was compared to high performance liquid chromatography (HPLC). The results obtained from the root mean square error of prediction (RMSEP), during the validation of the models for samples of sulphamethoxazole (SMZ) and trimethoprim (TMP) using siPLS, demonstrate that this approach is a valid technique for use in quantitative analysis of pharmaceutical formulations. The selected interval algorithm allowed building regression models with minor errors when compared to the full spectrum PLS model. A RMSEP of 13.03 mg g-1 for SMZ and 4.88 mg g-1 for TMP was obtained after the selection the best spectral regions by siPLS.
publishDate 2016
dc.date.accessioned.fl_str_mv 2016-06-04T02:09:37Z
dc.date.issued.fl_str_mv 2016
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dc.identifier.issn.pt_BR.fl_str_mv 0001-3765
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dc.relation.ispartof.pt_BR.fl_str_mv Anais da Academia Brasileira de Ciências. Rio de Janeiro. Vol. 88, no. 1 (Mar. 2016), p. 1-15
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