Classificação de analgésicos utilizando técnica espectroscópica e termoanalítica associadas a métodos quimiométricos
Ano de defesa: | 2014 |
---|---|
Autor(a) principal: | |
Orientador(a): | |
Banca de defesa: | , |
Tipo de documento: | Dissertação |
Tipo de acesso: | Acesso aberto |
Idioma: | por |
Instituição de defesa: |
Universidade Estadual da Paraíba
|
Programa de Pós-Graduação: |
Programa de Pós-Graduação em Ciências Farmacêuticas - PPGCF
|
Departamento: |
Pró-Reitoria de Pós-Graduação e Pesquisa - PRPGP
|
País: |
Brasil
|
Palavras-chave em Português: | |
Palavras-chave em Inglês: | |
Área do conhecimento CNPq: | |
Link de acesso: | http://tede.bc.uepb.edu.br/tede/jspui/handle/tede/2320 |
Resumo: | In the last years occurred a significant increase in the use of analgesics, for example, those that contain acetaminophen as the active pharmaceutical ingredient, being essential for the pharmaceutical industry and the supervisory organs a rigorous control in the production of these medicines. Thus, it becomes necessary the improvement of techniques with the application of reliable analytical methodologies, which are, preferably, quick and low cost, as, for example, the Near Infrared (NIR) Spectroscopy and the Differential Scanning Calorimetry (DSC). Though, even being techniques with extensive analytical power, its use is hampered in samples such as medicines, because results are presented in a complex way for direct interpretation, making the use of chemometric methods necessary. In this context, the objective of this study was to analyze by differential scanning calorimetry and by near infrared spectroscopy, combined with multivariate chemometric techniques, medicines containing acetaminophen and caffeine. So, three brands of medicines were analyzed by DSC and two classes of medicines by NIR. Having the DSC curves obtained in nitrogen atmosphere (50 mL min -1 ), in the temperature range from 92.00 to 190.00 °C, with heating rate of 10 ° C min -1 and preprocessed with the technique Standard Normal Variate (SNV), and the NIR spectra obtained in the interval from 1950 to 2500 nm and preprocessed employing the first derivative, with the filter Savitzky-Golay, second order polynomial and window of 19 points. Posteriorly, it was performed the analgesics classification using the models Linear Discriminant Analysis (LDA) with Successive Projection Algorithm (SPA) and with Genetic Algorithm (GA-LDA) as variable selection techniques, and the K-Nearest Neighbor (KNN), in addition, the DSC curves data were also submitted to Principal Components Analysis (PCA). It was observed for the data obtained by DSC, that the PCA separated the brand M3 of M1 and M2; SPA-LDA and GA-LDA presented a success rate of 94.74 % for the training set and 90,00 % for the test set and the KNN method classified the samples with 100 % of success. On the other hand, for those obtained by NIR, in the SPA-LDA model the success rate was 97.77 % and 84.44 %, in the GA-LDA 96.66 % and 93.33 %, and in the KNN method 100 % and 80 %, for training set and test set, respectively. Thereby, the analysis of the obtained results showed that DSC and NIR techniques aggregate to chemometric methods are efficient alternatives to the use of High Performance Liquid Chromatography (HPLC), with the advantage of achieving results quickly, low cost and without generating pollutant residues, making feasible the use of these techniques to streamline the quality control in pharmaceutical industries, as well as, to assist the surveillance authorities in the rapid detection of medicines adulteration. |
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Medeiros, Ana Claudia Dantas de92956467468http://lattes.cnpq.br/0640671064146120Véras Neto, José Germano95420614472http://lattes.cnpq.br/2790322814354811Gomes, Ana Paula Barreto02820912460http://lattes.cnpq.br/1689823596741892Diniz, Paulo Henrique Gonçalves Dias06261738416http://lattes.cnpq.br/612779839685376506149479447http://lattes.cnpq.br/3986983942071357Ramos Júnior, Fernando José de Lima2016-06-13T20:38:12Z2014-02-18RAMOS JÚNIOR, F. J. de L. Classificação de analgésicos utilizando técnica espectroscópica e termoanalítica associadas a métodos quimiométricos. 2014. 74f. Dissertação (Programa de Pós-Graduação em Ciências Farmacêuticas - PPGCF)- Universidade Estadual da Paraíba, Campina Grande, 2014.http://tede.bc.uepb.edu.br/tede/jspui/handle/tede/2320In the last years occurred a significant increase in the use of analgesics, for example, those that contain acetaminophen as the active pharmaceutical ingredient, being essential for the pharmaceutical industry and the supervisory organs a rigorous control in the production of these medicines. Thus, it becomes necessary the improvement of techniques with the application of reliable analytical methodologies, which are, preferably, quick and low cost, as, for example, the Near Infrared (NIR) Spectroscopy and the Differential Scanning Calorimetry (DSC). Though, even being techniques with extensive analytical power, its use is hampered in samples such as medicines, because results are presented in a complex way for direct interpretation, making the use of chemometric methods necessary. In this context, the objective of this study was to analyze by differential scanning calorimetry and by near infrared spectroscopy, combined with multivariate chemometric techniques, medicines containing acetaminophen and caffeine. So, three brands of medicines were analyzed by DSC and two classes of medicines by NIR. Having the DSC curves obtained in nitrogen atmosphere (50 mL min -1 ), in the temperature range from 92.00 to 190.00 °C, with heating rate of 10 ° C min -1 and preprocessed with the technique Standard Normal Variate (SNV), and the NIR spectra obtained in the interval from 1950 to 2500 nm and preprocessed employing the first derivative, with the filter Savitzky-Golay, second order polynomial and window of 19 points. Posteriorly, it was performed the analgesics classification using the models Linear Discriminant Analysis (LDA) with Successive Projection Algorithm (SPA) and with Genetic Algorithm (GA-LDA) as variable selection techniques, and the K-Nearest Neighbor (KNN), in addition, the DSC curves data were also submitted to Principal Components Analysis (PCA). It was observed for the data obtained by DSC, that the PCA separated the brand M3 of M1 and M2; SPA-LDA and GA-LDA presented a success rate of 94.74 % for the training set and 90,00 % for the test set and the KNN method classified the samples with 100 % of success. On the other hand, for those obtained by NIR, in the SPA-LDA model the success rate was 97.77 % and 84.44 %, in the GA-LDA 96.66 % and 93.33 %, and in the KNN method 100 % and 80 %, for training set and test set, respectively. Thereby, the analysis of the obtained results showed that DSC and NIR techniques aggregate to chemometric methods are efficient alternatives to the use of High Performance Liquid Chromatography (HPLC), with the advantage of achieving results quickly, low cost and without generating pollutant residues, making feasible the use of these techniques to streamline the quality control in pharmaceutical industries, as well as, to assist the surveillance authorities in the rapid detection of medicines adulteration.Nos últimos anos ocorreu um aumento significativo no uso de analgésicos, por exemplo, aqueles que contêm o paracetamol como ingrediente ativo farmacêutico, sendo indispensável para a indústria farmacêutica e os órgãos de fiscalização um rigoroso controle na produção desses medicamentos. Para tanto, faz-se necessário o aprimoramento das técnicas com aplicação de metodologias analíticas confiáveis, que sejam, de preferência, rápidas e de baixo custo, como, por exemplo, a Espectroscopia no Infravermelho Próximo (NIR) e a Calorimetria Exploratória Diferencial (DSC). Entretanto, mesmo essas técnicas possuindo amplo poder analítico, sua utilização é dificultada em amostras como medicamentos, pois os resultados apresentam-se complexos à interpretação direta, fazendo-se necessário o uso de métodos quimiométricos. Nesse contexto, o objetivo desse trabalho foi analisar por calorimetria exploratória diferencial e por espectroscopia no infravermelho próximo, associadas a técnicas quimiométricas multivariadas, medicamentos a base de paracetamol e cafeína. Por isso, analisaram-se três marcas de medicamentos por DSC e duas classes de medicamentos por NIR. Tendo as curvas de DSC obtidas em atmosfera de nitrogênio (50 mL min -1 ), na faixa de temperatura de 92,00 a 190,00 ºC, com razão de aquecimento de 10 ºC min -1 e pré-processadas com a técnica de Padrão Normal de Variação (SNV), e os espectros NIR obtidos num intervalo de 1.950 a 2.500 nm e pré-processados empregando-se a primeira derivada, com o filtro de Savitzky-Golay, polinômio de segunda ordem e janela de 19 pontos. Posteriormente, realizou-se a classificação dos analgésicos pelos modelos Análise Discriminante Linear (LDA) com Algoritmo das Projeções Sucessivas (SPA-LDA) e com Algoritmo Genético (GA-LDA) como técnicas de seleção de variáveis, e com o K-ésimo Vizinho Mais Próximo (KNN), além desses, os dados das curvas DSC também foram submetidos a Análise de Componentes Principais (PCA). Observou-se para os dados obtidos por DSC, que a PCA separou a marca M3 de M1 e M2; o SPA-LDA e GA-LDA apresentaram índice de acerto de 94,74 % para o conjunto de treinamento e 90,00 % para o conjunto de teste e o método KNN classificou as amostras com 100 % de sucesso. Por outro lado, para aqueles obtidos por NIR, no modelo SPA-LDA a taxa de acerto foi 97,77 % e 84,44 %; no GA-LDA 96,66 % e 93,33 %; e no método KNN 100 e 80 %, para o conjunto de treinamento e o de teste, respectivamente. Desse modo, a análise dos resultados obtidos permitiu inferir que as técnicas DSC e NIR associadas a métodos quimiométricos são alternativas eficientes ao uso da Cromatografia Líquida de Alta Eficiência (CLAE), com a vantagem de alcançarem resultados com rapidez, baixo custo e sem geração de resíduos poluentes, o que torna viável a utilização dessas técnicas para agilizar o controle da qualidade nas indústrias farmacêuticas, bem como, para auxiliar os órgãos de fiscalização na detecção rápida de adulterações em medicamentos.Submitted by Jean Medeiros (jeanletras@uepb.edu.br) on 2016-03-02T18:00:57Z No. of bitstreams: 2 license_rdf: 23148 bytes, checksum: 9da0b6dfac957114c6a7714714b86306 (MD5) PDF - Fernando José de Lima Ramos Júnior.pdf: 2646257 bytes, checksum: 25207836f72f1b5c76c742f3bdf45cad (MD5)Approved for entry into archive by Secta BC (secta.csu.bc@uepb.edu.br) on 2016-06-13T20:35:23Z (GMT) No. of bitstreams: 2 PDF - Fernando José de Lima Ramos Júnior.pdf: 2646257 bytes, checksum: 25207836f72f1b5c76c742f3bdf45cad (MD5) license_rdf: 23148 bytes, checksum: 9da0b6dfac957114c6a7714714b86306 (MD5)Made available in DSpace on 2016-06-13T20:38:12Z (GMT). No. of bitstreams: 2 PDF - Fernando José de Lima Ramos Júnior.pdf: 2646257 bytes, checksum: 25207836f72f1b5c76c742f3bdf45cad (MD5) license_rdf: 23148 bytes, checksum: 9da0b6dfac957114c6a7714714b86306 (MD5) Previous issue date: 2014-02-18application/pdfhttp://tede.bc.uepb.edu.br/jspui/retrieve/4817/PDF%20-%20Fernando%20Jos%c3%a9%20de%20Lima%20Ramos%20J%c3%banior.pdf.jpgporUniversidade Estadual da ParaíbaPrograma de Pós-Graduação em Ciências Farmacêuticas - PPGCFUEPBBrasilPró-Reitoria de Pós-Graduação e Pesquisa - PRPGPhttp://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessEspectroscopia NIRCalorimetria exploratória diferencialParacetamolCafeínaQuimiometriaNIR SpectroscopyCaffeineDifferential Scanning CalorimetryCIENCIAS DA SAUDE::FARMACIAClassificação de analgésicos utilizando técnica espectroscópica e termoanalítica associadas a métodos quimiométricosAnalgesics classification by using spectroscopic and thermoanalytical technique associates to chemometric methodsinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesis81579685552518768746006006005248714503811102786997636413449754996reponame:Biblioteca Digital de Teses e Dissertações da UEPBinstname:Universidade Estadual da Paraíba (UEPB)instacron:UEPBTHUMBNAILPDF - Fernando José de Lima Ramos Júnior.pdf.jpgPDF - Fernando José de Lima Ramos Júnior.pdf.jpgimage/jpeg4635http://tede.bc.uepb.edu.br/jspui/bitstream/tede/2320/6/PDF+-+Fernando+Jos%C3%A9+de+Lima+Ramos+J%C3%BAnior.pdf.jpge0d3854a644be050a658710c48cf29a5MD56ORIGINALPDF - Fernando José de Lima Ramos Júnior.pdfPDF - Fernando José de Lima Ramos Júnior.pdfapplication/pdf2646257http://tede.bc.uepb.edu.br/jspui/bitstream/tede/2320/5/PDF+-+Fernando+Jos%C3%A9+de+Lima+Ramos+J%C3%BAnior.pdf25207836f72f1b5c76c742f3bdf45cadMD55CC-LICENSElicense_urllicense_urltext/plain; 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dc.title.por.fl_str_mv |
Classificação de analgésicos utilizando técnica espectroscópica e termoanalítica associadas a métodos quimiométricos |
dc.title.alternative.eng.fl_str_mv |
Analgesics classification by using spectroscopic and thermoanalytical technique associates to chemometric methods |
title |
Classificação de analgésicos utilizando técnica espectroscópica e termoanalítica associadas a métodos quimiométricos |
spellingShingle |
Classificação de analgésicos utilizando técnica espectroscópica e termoanalítica associadas a métodos quimiométricos Ramos Júnior, Fernando José de Lima Espectroscopia NIR Calorimetria exploratória diferencial Paracetamol Cafeína Quimiometria NIR Spectroscopy Caffeine Differential Scanning Calorimetry CIENCIAS DA SAUDE::FARMACIA |
title_short |
Classificação de analgésicos utilizando técnica espectroscópica e termoanalítica associadas a métodos quimiométricos |
title_full |
Classificação de analgésicos utilizando técnica espectroscópica e termoanalítica associadas a métodos quimiométricos |
title_fullStr |
Classificação de analgésicos utilizando técnica espectroscópica e termoanalítica associadas a métodos quimiométricos |
title_full_unstemmed |
Classificação de analgésicos utilizando técnica espectroscópica e termoanalítica associadas a métodos quimiométricos |
title_sort |
Classificação de analgésicos utilizando técnica espectroscópica e termoanalítica associadas a métodos quimiométricos |
author |
Ramos Júnior, Fernando José de Lima |
author_facet |
Ramos Júnior, Fernando José de Lima |
author_role |
author |
dc.contributor.advisor1.fl_str_mv |
Medeiros, Ana Claudia Dantas de |
dc.contributor.advisor1ID.fl_str_mv |
92956467468 |
dc.contributor.advisor1Lattes.fl_str_mv |
http://lattes.cnpq.br/0640671064146120 |
dc.contributor.advisor-co1.fl_str_mv |
Véras Neto, José Germano |
dc.contributor.advisor-co1ID.fl_str_mv |
95420614472 |
dc.contributor.advisor-co1Lattes.fl_str_mv |
http://lattes.cnpq.br/2790322814354811 |
dc.contributor.referee1.fl_str_mv |
Gomes, Ana Paula Barreto |
dc.contributor.referee1ID.fl_str_mv |
02820912460 |
dc.contributor.referee1Lattes.fl_str_mv |
http://lattes.cnpq.br/1689823596741892 |
dc.contributor.referee2.fl_str_mv |
Diniz, Paulo Henrique Gonçalves Dias |
dc.contributor.referee2ID.fl_str_mv |
06261738416 |
dc.contributor.referee2Lattes.fl_str_mv |
http://lattes.cnpq.br/6127798396853765 |
dc.contributor.authorID.fl_str_mv |
06149479447 |
dc.contributor.authorLattes.fl_str_mv |
http://lattes.cnpq.br/3986983942071357 |
dc.contributor.author.fl_str_mv |
Ramos Júnior, Fernando José de Lima |
contributor_str_mv |
Medeiros, Ana Claudia Dantas de Véras Neto, José Germano Gomes, Ana Paula Barreto Diniz, Paulo Henrique Gonçalves Dias |
dc.subject.por.fl_str_mv |
Espectroscopia NIR Calorimetria exploratória diferencial Paracetamol Cafeína Quimiometria |
topic |
Espectroscopia NIR Calorimetria exploratória diferencial Paracetamol Cafeína Quimiometria NIR Spectroscopy Caffeine Differential Scanning Calorimetry CIENCIAS DA SAUDE::FARMACIA |
dc.subject.eng.fl_str_mv |
NIR Spectroscopy Caffeine Differential Scanning Calorimetry |
dc.subject.cnpq.fl_str_mv |
CIENCIAS DA SAUDE::FARMACIA |
description |
In the last years occurred a significant increase in the use of analgesics, for example, those that contain acetaminophen as the active pharmaceutical ingredient, being essential for the pharmaceutical industry and the supervisory organs a rigorous control in the production of these medicines. Thus, it becomes necessary the improvement of techniques with the application of reliable analytical methodologies, which are, preferably, quick and low cost, as, for example, the Near Infrared (NIR) Spectroscopy and the Differential Scanning Calorimetry (DSC). Though, even being techniques with extensive analytical power, its use is hampered in samples such as medicines, because results are presented in a complex way for direct interpretation, making the use of chemometric methods necessary. In this context, the objective of this study was to analyze by differential scanning calorimetry and by near infrared spectroscopy, combined with multivariate chemometric techniques, medicines containing acetaminophen and caffeine. So, three brands of medicines were analyzed by DSC and two classes of medicines by NIR. Having the DSC curves obtained in nitrogen atmosphere (50 mL min -1 ), in the temperature range from 92.00 to 190.00 °C, with heating rate of 10 ° C min -1 and preprocessed with the technique Standard Normal Variate (SNV), and the NIR spectra obtained in the interval from 1950 to 2500 nm and preprocessed employing the first derivative, with the filter Savitzky-Golay, second order polynomial and window of 19 points. Posteriorly, it was performed the analgesics classification using the models Linear Discriminant Analysis (LDA) with Successive Projection Algorithm (SPA) and with Genetic Algorithm (GA-LDA) as variable selection techniques, and the K-Nearest Neighbor (KNN), in addition, the DSC curves data were also submitted to Principal Components Analysis (PCA). It was observed for the data obtained by DSC, that the PCA separated the brand M3 of M1 and M2; SPA-LDA and GA-LDA presented a success rate of 94.74 % for the training set and 90,00 % for the test set and the KNN method classified the samples with 100 % of success. On the other hand, for those obtained by NIR, in the SPA-LDA model the success rate was 97.77 % and 84.44 %, in the GA-LDA 96.66 % and 93.33 %, and in the KNN method 100 % and 80 %, for training set and test set, respectively. Thereby, the analysis of the obtained results showed that DSC and NIR techniques aggregate to chemometric methods are efficient alternatives to the use of High Performance Liquid Chromatography (HPLC), with the advantage of achieving results quickly, low cost and without generating pollutant residues, making feasible the use of these techniques to streamline the quality control in pharmaceutical industries, as well as, to assist the surveillance authorities in the rapid detection of medicines adulteration. |
publishDate |
2014 |
dc.date.issued.fl_str_mv |
2014-02-18 |
dc.date.accessioned.fl_str_mv |
2016-06-13T20:38:12Z |
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info:eu-repo/semantics/publishedVersion |
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info:eu-repo/semantics/masterThesis |
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masterThesis |
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publishedVersion |
dc.identifier.citation.fl_str_mv |
RAMOS JÚNIOR, F. J. de L. Classificação de analgésicos utilizando técnica espectroscópica e termoanalítica associadas a métodos quimiométricos. 2014. 74f. Dissertação (Programa de Pós-Graduação em Ciências Farmacêuticas - PPGCF)- Universidade Estadual da Paraíba, Campina Grande, 2014. |
dc.identifier.uri.fl_str_mv |
http://tede.bc.uepb.edu.br/tede/jspui/handle/tede/2320 |
identifier_str_mv |
RAMOS JÚNIOR, F. J. de L. Classificação de analgésicos utilizando técnica espectroscópica e termoanalítica associadas a métodos quimiométricos. 2014. 74f. Dissertação (Programa de Pós-Graduação em Ciências Farmacêuticas - PPGCF)- Universidade Estadual da Paraíba, Campina Grande, 2014. |
url |
http://tede.bc.uepb.edu.br/tede/jspui/handle/tede/2320 |
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por |
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por |
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8157968555251876874 |
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600 600 600 |
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524871450381110278 |
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6997636413449754996 |
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http://creativecommons.org/licenses/by-nc-nd/4.0/ info:eu-repo/semantics/openAccess |
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http://creativecommons.org/licenses/by-nc-nd/4.0/ |
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openAccess |
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application/pdf |
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Universidade Estadual da Paraíba |
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Programa de Pós-Graduação em Ciências Farmacêuticas - PPGCF |
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UEPB |
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Brasil |
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Pró-Reitoria de Pós-Graduação e Pesquisa - PRPGP |
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Universidade Estadual da Paraíba |
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UEPB |
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