Near infrared spectroscopy and multivariate curve resolution-alternating least squares incorporating 13C-NMR information for monitoring epoxy resins reactions

Autores
Garrido, Mariano Enrique; Larrechi, M. S.; Rius, F. X.
Año de publicación
2007
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This paper describes how data from two instrumental techniques - near infrared spectroscopy (NIR) and 13C nuclear magnetic resonance ( 13C-NMR) - are combined by means of multivariate curve resolution-alternating least squares (MCR-ALS) to obtain concentration and spectral profiles for the reaction between phenylglycidylether and aniline. The reaction, in stoichiometric proportions, was monitored by both spectroscopic techniques at 95°C. The concentration values obtained by 13C-NMR were used as an equality constraint during the multivariate curve resolution of the near infrared data. The results obtained were recovered without ambiguities: that is to say, there was a unique solution. The goodness of the results was tested by comparing the recovered concentration profiles with the values obtained by high performance liquid chromatography (HPLC) as a reference technique. The statistical tests showed that there were no significant differences between the results of both methods (α = 5%). Also, the recovered spectra were compared with the experimentally recorded spectra for the reagents (i.e. phenylglycidylether and aniline) and the final product and the correlation coefficients were, in all cases, higher than 0.998.
Fil: Garrido, Mariano Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universitat Rovira I Virgili; España
Fil: Larrechi, M. S.. Universitat Rovira I Virgili; España
Fil: Rius, F. X.. Universitat Rovira I Virgili; España
Materia
Alternating Least Squares
Epoxy Resins
Multivariate Curve Resolution
Near Infrared
Nuclear Magnetic Resonance
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/83134
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/83134
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Near infrared spectroscopy and multivariate curve resolution-alternating least squares incorporating 13C-NMR information for monitoring epoxy resins reactionsGarrido, Mariano EnriqueLarrechi, M. S.Rius, F. X.Alternating Least SquaresEpoxy ResinsMultivariate Curve ResolutionNear InfraredNuclear Magnetic Resonancehttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1This paper describes how data from two instrumental techniques - near infrared spectroscopy (NIR) and 13C nuclear magnetic resonance ( 13C-NMR) - are combined by means of multivariate curve resolution-alternating least squares (MCR-ALS) to obtain concentration and spectral profiles for the reaction between phenylglycidylether and aniline. The reaction, in stoichiometric proportions, was monitored by both spectroscopic techniques at 95°C. The concentration values obtained by 13C-NMR were used as an equality constraint during the multivariate curve resolution of the near infrared data. The results obtained were recovered without ambiguities: that is to say, there was a unique solution. The goodness of the results was tested by comparing the recovered concentration profiles with the values obtained by high performance liquid chromatography (HPLC) as a reference technique. The statistical tests showed that there were no significant differences between the results of both methods (α = 5%). Also, the recovered spectra were compared with the experimentally recorded spectra for the reagents (i.e. phenylglycidylether and aniline) and the final product and the correlation coefficients were, in all cases, higher than 0.998.Fil: Garrido, Mariano Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universitat Rovira I Virgili; EspañaFil: Larrechi, M. S.. Universitat Rovira I Virgili; EspañaFil: Rius, F. X.. Universitat Rovira I Virgili; EspañaJohn Wiley & Sons Ltd2007-09-19info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/83134Garrido, Mariano Enrique; Larrechi, M. S.; Rius, F. X.; Near infrared spectroscopy and multivariate curve resolution-alternating least squares incorporating 13C-NMR information for monitoring epoxy resins reactions; John Wiley & Sons Ltd; Journal Of Chemometrics; 21; 7-9; 19-9-2007; 263-2690886-9383CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/cem.1068info:eu-repo/semantics/altIdentifier/doi/10.1002/cem.1068info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:05:52Zoai:ri.conicet.gov.ar:11336/83134instacron: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:34982025-09-10 13:05:52.74CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Near infrared spectroscopy and multivariate curve resolution-alternating least squares incorporating 13C-NMR information for monitoring epoxy resins reactions
title Near infrared spectroscopy and multivariate curve resolution-alternating least squares incorporating 13C-NMR information for monitoring epoxy resins reactions
spellingShingle Near infrared spectroscopy and multivariate curve resolution-alternating least squares incorporating 13C-NMR information for monitoring epoxy resins reactions
Garrido, Mariano Enrique
Alternating Least Squares
Epoxy Resins
Multivariate Curve Resolution
Near Infrared
Nuclear Magnetic Resonance
title_short Near infrared spectroscopy and multivariate curve resolution-alternating least squares incorporating 13C-NMR information for monitoring epoxy resins reactions
title_full Near infrared spectroscopy and multivariate curve resolution-alternating least squares incorporating 13C-NMR information for monitoring epoxy resins reactions
title_fullStr Near infrared spectroscopy and multivariate curve resolution-alternating least squares incorporating 13C-NMR information for monitoring epoxy resins reactions
title_full_unstemmed Near infrared spectroscopy and multivariate curve resolution-alternating least squares incorporating 13C-NMR information for monitoring epoxy resins reactions
title_sort Near infrared spectroscopy and multivariate curve resolution-alternating least squares incorporating 13C-NMR information for monitoring epoxy resins reactions
dc.creator.none.fl_str_mv Garrido, Mariano Enrique
Larrechi, M. S.
Rius, F. X.
author Garrido, Mariano Enrique
author_facet Garrido, Mariano Enrique
Larrechi, M. S.
Rius, F. X.
author_role author
author2 Larrechi, M. S.
Rius, F. X.
author2_role author
author
dc.subject.none.fl_str_mv Alternating Least Squares
Epoxy Resins
Multivariate Curve Resolution
Near Infrared
Nuclear Magnetic Resonance
topic Alternating Least Squares
Epoxy Resins
Multivariate Curve Resolution
Near Infrared
Nuclear Magnetic Resonance
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv This paper describes how data from two instrumental techniques - near infrared spectroscopy (NIR) and 13C nuclear magnetic resonance ( 13C-NMR) - are combined by means of multivariate curve resolution-alternating least squares (MCR-ALS) to obtain concentration and spectral profiles for the reaction between phenylglycidylether and aniline. The reaction, in stoichiometric proportions, was monitored by both spectroscopic techniques at 95°C. The concentration values obtained by 13C-NMR were used as an equality constraint during the multivariate curve resolution of the near infrared data. The results obtained were recovered without ambiguities: that is to say, there was a unique solution. The goodness of the results was tested by comparing the recovered concentration profiles with the values obtained by high performance liquid chromatography (HPLC) as a reference technique. The statistical tests showed that there were no significant differences between the results of both methods (α = 5%). Also, the recovered spectra were compared with the experimentally recorded spectra for the reagents (i.e. phenylglycidylether and aniline) and the final product and the correlation coefficients were, in all cases, higher than 0.998.
Fil: Garrido, Mariano Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universitat Rovira I Virgili; España
Fil: Larrechi, M. S.. Universitat Rovira I Virgili; España
Fil: Rius, F. X.. Universitat Rovira I Virgili; España
description This paper describes how data from two instrumental techniques - near infrared spectroscopy (NIR) and 13C nuclear magnetic resonance ( 13C-NMR) - are combined by means of multivariate curve resolution-alternating least squares (MCR-ALS) to obtain concentration and spectral profiles for the reaction between phenylglycidylether and aniline. The reaction, in stoichiometric proportions, was monitored by both spectroscopic techniques at 95°C. The concentration values obtained by 13C-NMR were used as an equality constraint during the multivariate curve resolution of the near infrared data. The results obtained were recovered without ambiguities: that is to say, there was a unique solution. The goodness of the results was tested by comparing the recovered concentration profiles with the values obtained by high performance liquid chromatography (HPLC) as a reference technique. The statistical tests showed that there were no significant differences between the results of both methods (α = 5%). Also, the recovered spectra were compared with the experimentally recorded spectra for the reagents (i.e. phenylglycidylether and aniline) and the final product and the correlation coefficients were, in all cases, higher than 0.998.
publishDate 2007
dc.date.none.fl_str_mv 2007-09-19
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/11336/83134
Garrido, Mariano Enrique; Larrechi, M. S.; Rius, F. X.; Near infrared spectroscopy and multivariate curve resolution-alternating least squares incorporating 13C-NMR information for monitoring epoxy resins reactions; John Wiley & Sons Ltd; Journal Of Chemometrics; 21; 7-9; 19-9-2007; 263-269
0886-9383
CONICET Digital
CONICET
url http://hdl.handle.net/11336/83134
identifier_str_mv Garrido, Mariano Enrique; Larrechi, M. S.; Rius, F. X.; Near infrared spectroscopy and multivariate curve resolution-alternating least squares incorporating 13C-NMR information for monitoring epoxy resins reactions; John Wiley & Sons Ltd; Journal Of Chemometrics; 21; 7-9; 19-9-2007; 263-269
0886-9383
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/cem.1068
info:eu-repo/semantics/altIdentifier/doi/10.1002/cem.1068
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv John Wiley & Sons Ltd
publisher.none.fl_str_mv John Wiley & Sons Ltd
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 12.993085

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