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: | Journal of the Brazilian Chemical Society (Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532017000701288 |
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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Detection of Counterfeit Durateston® Using Fourier Transform Infrared Spectroscopy and Partial Least Squares - Discriminant Analysismedicine counterfeitingDuratestonFTIRPCAPLS-DAMedicines 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.Sociedade Brasileira de Química2017-07-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532017000701288Journal of the Brazilian Chemical Society v.28 n.7 2017reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.21577/0103-5053.20160293info:eu-repo/semantics/openAccessNeves,Diana B. J.Talhavini,MárcioBraga,Jez Willian B.Zacca,Jorge J.Caldas,Eloisa D.eng2017-06-23T00:00:00Zoai:scielo:S0103-50532017000701288Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2017-06-23T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.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 B. J. medicine counterfeiting Durateston FTIR PCA PLS-DA |
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 B. J. |
author_facet |
Neves,Diana B. J. Talhavini,Márcio Braga,Jez Willian B. Zacca,Jorge J. Caldas,Eloisa D. |
author_role |
author |
author2 |
Talhavini,Márcio Braga,Jez Willian B. Zacca,Jorge J. Caldas,Eloisa D. |
author2_role |
author author author author |
dc.contributor.author.fl_str_mv |
Neves,Diana B. J. Talhavini,Márcio Braga,Jez Willian B. Zacca,Jorge J. Caldas,Eloisa D. |
dc.subject.por.fl_str_mv |
medicine counterfeiting Durateston FTIR PCA PLS-DA |
topic |
medicine counterfeiting Durateston FTIR PCA PLS-DA |
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.none.fl_str_mv |
2017-07-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532017000701288 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532017000701288 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.21577/0103-5053.20160293 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
dc.source.none.fl_str_mv |
Journal of the Brazilian Chemical Society v.28 n.7 2017 reponame:Journal of the Brazilian Chemical Society (Online) instname:Sociedade Brasileira de Química (SBQ) instacron:SBQ |
instname_str |
Sociedade Brasileira de Química (SBQ) |
instacron_str |
SBQ |
institution |
SBQ |
reponame_str |
Journal of the Brazilian Chemical Society (Online) |
collection |
Journal of the Brazilian Chemical Society (Online) |
repository.name.fl_str_mv |
Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ) |
repository.mail.fl_str_mv |
||office@jbcs.sbq.org.br |
_version_ |
1750318179611049984 |