Detection of counterfeit Durateston using Fourier transform infrared spectroscopy and partial least squares : discriminant analysis
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 UnB |
Texto Completo: | http://repositorio.unb.br/handle/10482/30691 http://dx.doi.org/10.21577/0103-5053.20160293 |
Resumo: | Medicines containing anabolic steroids are one of the main targets for counterfeiting worldwide, including Brazil. The aim of this work was to propose a method for discriminating original and counterfeit Durateston® ampoules by Fourier transform infrared spectroscopy (FTIR) followed by chemometric analysis. Ninety-six ampoules of Durateston®, 49 originals and 47 counterfeits, were analyzed by gas chromatography with mass spectrometry (GC-MS) and by FTIR. Principal component analysis was applied to the infrared spectra to detected different clusters, corresponding to original samples and different types of counterfeits. A partial least squares - discriminant analysis method was proposed to discriminate original samples from those counterfeits that were indistinguishable from the originals in the infrared analysis. A training subset comprised of one-third of the available spectra was used to establish a suitable model that correctly discriminated all samples in the test subset, resulting in 0% of false positive or negative results and 100% of efficiency rate, sensitivity and specificity. In addition to the low cost of the infrared technique, the proposed method is fast, reliable and suitable to replace GC-MS methods used in Durateston® ampoule analyses to detect counterfeiting. |
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Neves, Diana Brito da JustaTalhavini, MárcioBraga, Jez Willian BatistaZacca, Jorge JardimCaldas, Eloisa Dutra2018-01-04T19:14:42Z2018-01-04T19:14:42Z2017-07NEVES, Diana B. J. et al. Detection of counterfeit Durateston using Fourier transform infrared spectroscopy and partial least squares: discriminant analysis. Journal of the Brazilian Chemical Society, São Paulo, v. 28, n. 7, p. 1288-1296, jul. 2017. Disponível em: <http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532017000701288&lng=en&nrm=iso>. Acesso em: 7 fev. 2018. doi: http://dx.doi.org/10.21577/0103-5053.20160293.http://repositorio.unb.br/handle/10482/30691http://dx.doi.org/10.21577/0103-5053.20160293Sociedade Brasileira de QuímicaJournal of the Brazilian Chemical Society - This is an Open Access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0). Fonte: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532017000701288&lng=en&nrm=iso. Acesso em: 7 fev. 2018.info:eu-repo/semantics/openAccessDetection of counterfeit Durateston using Fourier transform infrared spectroscopy and partial least squares : discriminant analysisinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleMedicamentos - falsificaçãoEspectrometria de massaEspectroscopia de infravermelhoMedicines containing anabolic steroids are one of the main targets for counterfeiting worldwide, including Brazil. The aim of this work was to propose a method for discriminating original and counterfeit Durateston® ampoules by Fourier transform infrared spectroscopy (FTIR) followed by chemometric analysis. Ninety-six ampoules of Durateston®, 49 originals and 47 counterfeits, were analyzed by gas chromatography with mass spectrometry (GC-MS) and by FTIR. Principal component analysis was applied to the infrared spectra to detected different clusters, corresponding to original samples and different types of counterfeits. A partial least squares - discriminant analysis method was proposed to discriminate original samples from those counterfeits that were indistinguishable from the originals in the infrared analysis. A training subset comprised of one-third of the available spectra was used to establish a suitable model that correctly discriminated all samples in the test subset, resulting in 0% of false positive or negative results and 100% of efficiency rate, sensitivity and specificity. In addition to the low cost of the infrared technique, the proposed method is fast, reliable and suitable to replace GC-MS methods used in Durateston® ampoule analyses to detect counterfeiting.Instituto de Química (IQ)engreponame:Repositório Institucional da UnBinstname:Universidade de Brasília (UnB)instacron:UNBORIGINALDetectionCounterfeitDuratest.pdfDetectionCounterfeitDuratest.pdfapplication/pdf2267693http://repositorio2.unb.br/jspui/bitstream/10482/30691/1/DetectionCounterfeitDuratest.pdfff65a684809eb6626193930c023c8e02MD51open access10482/306912023-09-18 11:44:30.073open accessoai:repositorio2.unb.br:10482/30691Biblioteca Digital de Teses e DissertaçõesPUBhttps://repositorio.unb.br/oai/requestopendoar:2023-09-18T14:44:30Repositório Institucional da UnB - Universidade de Brasília (UnB)false |
dc.title.pt_BR.fl_str_mv |
Detection of counterfeit Durateston using Fourier transform infrared spectroscopy and partial least squares : discriminant analysis |
title |
Detection of counterfeit Durateston using Fourier transform infrared spectroscopy and partial least squares : discriminant analysis |
spellingShingle |
Detection of counterfeit Durateston using Fourier transform infrared spectroscopy and partial least squares : discriminant analysis Neves, Diana Brito da Justa Medicamentos - falsificação Espectrometria de massa Espectroscopia de infravermelho |
title_short |
Detection of counterfeit Durateston using Fourier transform infrared spectroscopy and partial least squares : discriminant analysis |
title_full |
Detection of counterfeit Durateston using Fourier transform infrared spectroscopy and partial least squares : discriminant analysis |
title_fullStr |
Detection of counterfeit Durateston using Fourier transform infrared spectroscopy and partial least squares : discriminant analysis |
title_full_unstemmed |
Detection of counterfeit Durateston using Fourier transform infrared spectroscopy and partial least squares : discriminant analysis |
title_sort |
Detection of counterfeit Durateston using Fourier transform infrared spectroscopy and partial least squares : discriminant analysis |
author |
Neves, Diana Brito da Justa |
author_facet |
Neves, Diana Brito da Justa Talhavini, Márcio Braga, Jez Willian Batista Zacca, Jorge Jardim Caldas, Eloisa Dutra |
author_role |
author |
author2 |
Talhavini, Márcio Braga, Jez Willian Batista Zacca, Jorge Jardim Caldas, Eloisa Dutra |
author2_role |
author author author author |
dc.contributor.author.fl_str_mv |
Neves, Diana Brito da Justa Talhavini, Márcio Braga, Jez Willian Batista Zacca, Jorge Jardim Caldas, Eloisa Dutra |
dc.subject.keyword.pt_BR.fl_str_mv |
Medicamentos - falsificação |
topic |
Medicamentos - falsificação Espectrometria de massa Espectroscopia de infravermelho |
dc.subject.keyword.none.fl_str_mv |
Espectrometria de massa Espectroscopia de infravermelho |
description |
Medicines containing anabolic steroids are one of the main targets for counterfeiting worldwide, including Brazil. The aim of this work was to propose a method for discriminating original and counterfeit Durateston® ampoules by Fourier transform infrared spectroscopy (FTIR) followed by chemometric analysis. Ninety-six ampoules of Durateston®, 49 originals and 47 counterfeits, were analyzed by gas chromatography with mass spectrometry (GC-MS) and by FTIR. Principal component analysis was applied to the infrared spectra to detected different clusters, corresponding to original samples and different types of counterfeits. A partial least squares - discriminant analysis method was proposed to discriminate original samples from those counterfeits that were indistinguishable from the originals in the infrared analysis. A training subset comprised of one-third of the available spectra was used to establish a suitable model that correctly discriminated all samples in the test subset, resulting in 0% of false positive or negative results and 100% of efficiency rate, sensitivity and specificity. In addition to the low cost of the infrared technique, the proposed method is fast, reliable and suitable to replace GC-MS methods used in Durateston® ampoule analyses to detect counterfeiting. |
publishDate |
2017 |
dc.date.issued.fl_str_mv |
2017-07 |
dc.date.accessioned.fl_str_mv |
2018-01-04T19:14:42Z |
dc.date.available.fl_str_mv |
2018-01-04T19:14:42Z |
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.citation.fl_str_mv |
NEVES, Diana B. J. et al. Detection of counterfeit Durateston using Fourier transform infrared spectroscopy and partial least squares: discriminant analysis. Journal of the Brazilian Chemical Society, São Paulo, v. 28, n. 7, p. 1288-1296, jul. 2017. Disponível em: <http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532017000701288&lng=en&nrm=iso>. Acesso em: 7 fev. 2018. doi: http://dx.doi.org/10.21577/0103-5053.20160293. |
dc.identifier.uri.fl_str_mv |
http://repositorio.unb.br/handle/10482/30691 |
dc.identifier.doi.pt_BR.fl_str_mv |
http://dx.doi.org/10.21577/0103-5053.20160293 |
identifier_str_mv |
NEVES, Diana B. J. et al. Detection of counterfeit Durateston using Fourier transform infrared spectroscopy and partial least squares: discriminant analysis. Journal of the Brazilian Chemical Society, São Paulo, v. 28, n. 7, p. 1288-1296, jul. 2017. Disponível em: <http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532017000701288&lng=en&nrm=iso>. Acesso em: 7 fev. 2018. doi: http://dx.doi.org/10.21577/0103-5053.20160293. |
url |
http://repositorio.unb.br/handle/10482/30691 http://dx.doi.org/10.21577/0103-5053.20160293 |
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.publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
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reponame:Repositório Institucional da UnB instname:Universidade de Brasília (UnB) instacron:UNB |
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Universidade de Brasília (UnB) |
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Repositório Institucional da UnB |
collection |
Repositório Institucional da UnB |
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http://repositorio2.unb.br/jspui/bitstream/10482/30691/1/DetectionCounterfeitDuratest.pdf |
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