A PCA-based chemometrics-assisted ATR-FTIR approach for the classification of polymorphs of cimetidine. Application to physical mixtures and tablets

Autores
Calvo, Natalia Lorena; Kaufman, Teodoro Saul; Maggio, Ruben Mariano
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The identity of the polymorphic form of an active pharmaceutical ingredient is an important parameter that may affect the performance of the drug formulation. This calls for special techniques, able to classify crystal forms or assign the polymorphic identity to a given solid in a mixture. In order to develop a method to determine which of the relevant polymorphs of Cimetidine (CIM) is present in commercial tablet samples, authentic forms A, B, D and M1 of the drug were prepared, structurally characterized and employed as standards. Thus, attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR) was coupled to Principal Component Analysis (PCA) and used for the classification of physical mixtures of CIM and excipients, as well as laboratory-made and commercial tablets, according to their polymorphic composition. It was demonstrated that two principal components (PCs) suffice to classify the samples of the four forms of CIM into distinct groups, and that method performance is optimum when the second and third PCs are used for the classification process. The application of the method to commercial tablets of CIM also gave good results, confirming they were prepared employing the correct polymorph (form A).
Fil: Calvo, Natalia Lorena. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Química Rosario; Argentina
Fil: Kaufman, Teodoro Saul. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Química Rosario; Argentina
Fil: Maggio, Ruben Mariano. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Química Rosario; Argentina
Materia
Cimetidine
Cristal Polymorphism
Principal Component Analysis
Atr-Ftir
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/5991
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A PCA-based chemometrics-assisted ATR-FTIR approach for the classification of polymorphs of cimetidine. Application to physical mixtures and tabletsCalvo, Natalia LorenaKaufman, Teodoro SaulMaggio, Ruben MarianoCimetidineCristal PolymorphismPrincipal Component AnalysisAtr-Ftirhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The identity of the polymorphic form of an active pharmaceutical ingredient is an important parameter that may affect the performance of the drug formulation. This calls for special techniques, able to classify crystal forms or assign the polymorphic identity to a given solid in a mixture. In order to develop a method to determine which of the relevant polymorphs of Cimetidine (CIM) is present in commercial tablet samples, authentic forms A, B, D and M1 of the drug were prepared, structurally characterized and employed as standards. Thus, attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR) was coupled to Principal Component Analysis (PCA) and used for the classification of physical mixtures of CIM and excipients, as well as laboratory-made and commercial tablets, according to their polymorphic composition. It was demonstrated that two principal components (PCs) suffice to classify the samples of the four forms of CIM into distinct groups, and that method performance is optimum when the second and third PCs are used for the classification process. The application of the method to commercial tablets of CIM also gave good results, confirming they were prepared employing the correct polymorph (form A).Fil: Calvo, Natalia Lorena. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Química Rosario; ArgentinaFil: Kaufman, Teodoro Saul. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Química Rosario; ArgentinaFil: Maggio, Ruben Mariano. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Química Rosario; ArgentinaElsevier2015-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/5991Calvo, Natalia Lorena; Kaufman, Teodoro Saul; Maggio, Ruben Mariano; A PCA-based chemometrics-assisted ATR-FTIR approach for the classification of polymorphs of cimetidine. Application to physical mixtures and tablets; Elsevier; Journal of Pharmaceutical and Biomedical Analysis; 107; 3-2015; 419-4250731-7085enginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0731708515000266info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jpba.2015.01.016info:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:53:13Zoai:ri.conicet.gov.ar:11336/5991instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 09:53:13.842CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A PCA-based chemometrics-assisted ATR-FTIR approach for the classification of polymorphs of cimetidine. Application to physical mixtures and tablets
title A PCA-based chemometrics-assisted ATR-FTIR approach for the classification of polymorphs of cimetidine. Application to physical mixtures and tablets
spellingShingle A PCA-based chemometrics-assisted ATR-FTIR approach for the classification of polymorphs of cimetidine. Application to physical mixtures and tablets
Calvo, Natalia Lorena
Cimetidine
Cristal Polymorphism
Principal Component Analysis
Atr-Ftir
title_short A PCA-based chemometrics-assisted ATR-FTIR approach for the classification of polymorphs of cimetidine. Application to physical mixtures and tablets
title_full A PCA-based chemometrics-assisted ATR-FTIR approach for the classification of polymorphs of cimetidine. Application to physical mixtures and tablets
title_fullStr A PCA-based chemometrics-assisted ATR-FTIR approach for the classification of polymorphs of cimetidine. Application to physical mixtures and tablets
title_full_unstemmed A PCA-based chemometrics-assisted ATR-FTIR approach for the classification of polymorphs of cimetidine. Application to physical mixtures and tablets
title_sort A PCA-based chemometrics-assisted ATR-FTIR approach for the classification of polymorphs of cimetidine. Application to physical mixtures and tablets
dc.creator.none.fl_str_mv Calvo, Natalia Lorena
Kaufman, Teodoro Saul
Maggio, Ruben Mariano
author Calvo, Natalia Lorena
author_facet Calvo, Natalia Lorena
Kaufman, Teodoro Saul
Maggio, Ruben Mariano
author_role author
author2 Kaufman, Teodoro Saul
Maggio, Ruben Mariano
author2_role author
author
dc.subject.none.fl_str_mv Cimetidine
Cristal Polymorphism
Principal Component Analysis
Atr-Ftir
topic Cimetidine
Cristal Polymorphism
Principal Component Analysis
Atr-Ftir
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The identity of the polymorphic form of an active pharmaceutical ingredient is an important parameter that may affect the performance of the drug formulation. This calls for special techniques, able to classify crystal forms or assign the polymorphic identity to a given solid in a mixture. In order to develop a method to determine which of the relevant polymorphs of Cimetidine (CIM) is present in commercial tablet samples, authentic forms A, B, D and M1 of the drug were prepared, structurally characterized and employed as standards. Thus, attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR) was coupled to Principal Component Analysis (PCA) and used for the classification of physical mixtures of CIM and excipients, as well as laboratory-made and commercial tablets, according to their polymorphic composition. It was demonstrated that two principal components (PCs) suffice to classify the samples of the four forms of CIM into distinct groups, and that method performance is optimum when the second and third PCs are used for the classification process. The application of the method to commercial tablets of CIM also gave good results, confirming they were prepared employing the correct polymorph (form A).
Fil: Calvo, Natalia Lorena. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Química Rosario; Argentina
Fil: Kaufman, Teodoro Saul. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Química Rosario; Argentina
Fil: Maggio, Ruben Mariano. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Química Rosario; Argentina
description The identity of the polymorphic form of an active pharmaceutical ingredient is an important parameter that may affect the performance of the drug formulation. This calls for special techniques, able to classify crystal forms or assign the polymorphic identity to a given solid in a mixture. In order to develop a method to determine which of the relevant polymorphs of Cimetidine (CIM) is present in commercial tablet samples, authentic forms A, B, D and M1 of the drug were prepared, structurally characterized and employed as standards. Thus, attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR) was coupled to Principal Component Analysis (PCA) and used for the classification of physical mixtures of CIM and excipients, as well as laboratory-made and commercial tablets, according to their polymorphic composition. It was demonstrated that two principal components (PCs) suffice to classify the samples of the four forms of CIM into distinct groups, and that method performance is optimum when the second and third PCs are used for the classification process. The application of the method to commercial tablets of CIM also gave good results, confirming they were prepared employing the correct polymorph (form A).
publishDate 2015
dc.date.none.fl_str_mv 2015-03
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/5991
Calvo, Natalia Lorena; Kaufman, Teodoro Saul; Maggio, Ruben Mariano; A PCA-based chemometrics-assisted ATR-FTIR approach for the classification of polymorphs of cimetidine. Application to physical mixtures and tablets; Elsevier; Journal of Pharmaceutical and Biomedical Analysis; 107; 3-2015; 419-425
0731-7085
url http://hdl.handle.net/11336/5991
identifier_str_mv Calvo, Natalia Lorena; Kaufman, Teodoro Saul; Maggio, Ruben Mariano; A PCA-based chemometrics-assisted ATR-FTIR approach for the classification of polymorphs of cimetidine. Application to physical mixtures and tablets; Elsevier; Journal of Pharmaceutical and Biomedical Analysis; 107; 3-2015; 419-425
0731-7085
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0731708515000266
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jpba.2015.01.016
info:eu-repo/semantics/altIdentifier/doi/
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 12.885934

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