Second order multivariate curve resolution of Fourier Transform Infrared Spectroscopic data of the photo-induced crosslinking of thymine functionalized polymers

Autores
Bortolato, Santiago Andres; McDonough, Kris; Gurney, Richard W.; Martino, Debora Marcela
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A meaningful characterization of the photo-induced curing process of materials based on styrene monomers functionalized with thymine and charged ionic groups was accomplished using FT-IR spectroscopy in combination with second-order multivariate calibration algorithms. The polymer composition as well as the irradiation dose effects on the photo-crosslinking of copolymer films was experimentally determined. Each FT-IR absorption spectra was decomposed into the contribution of individual species by means of chemometric algorithms. A second-order strategy involving a three-way array for each sample and analyzing all arrays simultaneously was used. Temperature and solvent frequently have a strong influence on the FT-IR peak producing shifts and trilinearity lost. A new methodology to properly pre-align the spectroscopic matrix data is used based on the decomposition of a three-way array via a suitably initialized and constrained PARAFAC model. The chemical reaction mechanism describing the underlying process in terms of identifiable steps was determined. Associated key parameters and equilibrium rate constants that characterize the interconversion and stability of diverse species were predicted. Additionally, it was possible to quantify all the species even in the presence of a non-calibrated compound.
Fil: Bortolato, Santiago Andres. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Química Rosario; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química (i); Argentina
Fil: McDonough, Kris. Simmons College. Department of Chemistry and Physics; Estados Unidos
Fil: Gurney, Richard W.. Simmons College. Department of Chemistry and Physics; Estados Unidos
Fil: Martino, Debora Marcela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química (i); Argentina
Materia
Thymine
Mcr-Als
Ft-Ir
Second Order
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:11336/6016
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Second order multivariate curve resolution of Fourier Transform Infrared Spectroscopic data of the photo-induced crosslinking of thymine functionalized polymersBortolato, Santiago AndresMcDonough, KrisGurney, Richard W.Martino, Debora MarcelaThymineMcr-AlsFt-IrSecond Orderhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1A meaningful characterization of the photo-induced curing process of materials based on styrene monomers functionalized with thymine and charged ionic groups was accomplished using FT-IR spectroscopy in combination with second-order multivariate calibration algorithms. The polymer composition as well as the irradiation dose effects on the photo-crosslinking of copolymer films was experimentally determined. Each FT-IR absorption spectra was decomposed into the contribution of individual species by means of chemometric algorithms. A second-order strategy involving a three-way array for each sample and analyzing all arrays simultaneously was used. Temperature and solvent frequently have a strong influence on the FT-IR peak producing shifts and trilinearity lost. A new methodology to properly pre-align the spectroscopic matrix data is used based on the decomposition of a three-way array via a suitably initialized and constrained PARAFAC model. The chemical reaction mechanism describing the underlying process in terms of identifiable steps was determined. Associated key parameters and equilibrium rate constants that characterize the interconversion and stability of diverse species were predicted. Additionally, it was possible to quantify all the species even in the presence of a non-calibrated compound.Fil: Bortolato, Santiago Andres. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Química Rosario; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química (i); ArgentinaFil: McDonough, Kris. Simmons College. Department of Chemistry and Physics; Estados UnidosFil: Gurney, Richard W.. Simmons College. Department of Chemistry and Physics; Estados UnidosFil: Martino, Debora Marcela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química (i); ArgentinaElsevier Science2014-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/6016Bortolato, Santiago Andres; McDonough, Kris; Gurney, Richard W.; Martino, Debora Marcela; Second order multivariate curve resolution of Fourier Transform Infrared Spectroscopic data of the photo-induced crosslinking of thymine functionalized polymers; Elsevier Science; Talanta; 127; 4-2014; 204-2100039-9140enginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0039914014002926info:eu-repo/semantics/altIdentifier/doi/10.1016/j.talanta.2014.04.014info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:08:15Zoai:ri.conicet.gov.ar:11336/6016instacron: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 10:08:16.073CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Second order multivariate curve resolution of Fourier Transform Infrared Spectroscopic data of the photo-induced crosslinking of thymine functionalized polymers
title Second order multivariate curve resolution of Fourier Transform Infrared Spectroscopic data of the photo-induced crosslinking of thymine functionalized polymers
spellingShingle Second order multivariate curve resolution of Fourier Transform Infrared Spectroscopic data of the photo-induced crosslinking of thymine functionalized polymers
Bortolato, Santiago Andres
Thymine
Mcr-Als
Ft-Ir
Second Order
title_short Second order multivariate curve resolution of Fourier Transform Infrared Spectroscopic data of the photo-induced crosslinking of thymine functionalized polymers
title_full Second order multivariate curve resolution of Fourier Transform Infrared Spectroscopic data of the photo-induced crosslinking of thymine functionalized polymers
title_fullStr Second order multivariate curve resolution of Fourier Transform Infrared Spectroscopic data of the photo-induced crosslinking of thymine functionalized polymers
title_full_unstemmed Second order multivariate curve resolution of Fourier Transform Infrared Spectroscopic data of the photo-induced crosslinking of thymine functionalized polymers
title_sort Second order multivariate curve resolution of Fourier Transform Infrared Spectroscopic data of the photo-induced crosslinking of thymine functionalized polymers
dc.creator.none.fl_str_mv Bortolato, Santiago Andres
McDonough, Kris
Gurney, Richard W.
Martino, Debora Marcela
author Bortolato, Santiago Andres
author_facet Bortolato, Santiago Andres
McDonough, Kris
Gurney, Richard W.
Martino, Debora Marcela
author_role author
author2 McDonough, Kris
Gurney, Richard W.
Martino, Debora Marcela
author2_role author
author
author
dc.subject.none.fl_str_mv Thymine
Mcr-Als
Ft-Ir
Second Order
topic Thymine
Mcr-Als
Ft-Ir
Second Order
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv A meaningful characterization of the photo-induced curing process of materials based on styrene monomers functionalized with thymine and charged ionic groups was accomplished using FT-IR spectroscopy in combination with second-order multivariate calibration algorithms. The polymer composition as well as the irradiation dose effects on the photo-crosslinking of copolymer films was experimentally determined. Each FT-IR absorption spectra was decomposed into the contribution of individual species by means of chemometric algorithms. A second-order strategy involving a three-way array for each sample and analyzing all arrays simultaneously was used. Temperature and solvent frequently have a strong influence on the FT-IR peak producing shifts and trilinearity lost. A new methodology to properly pre-align the spectroscopic matrix data is used based on the decomposition of a three-way array via a suitably initialized and constrained PARAFAC model. The chemical reaction mechanism describing the underlying process in terms of identifiable steps was determined. Associated key parameters and equilibrium rate constants that characterize the interconversion and stability of diverse species were predicted. Additionally, it was possible to quantify all the species even in the presence of a non-calibrated compound.
Fil: Bortolato, Santiago Andres. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Química Rosario; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química (i); Argentina
Fil: McDonough, Kris. Simmons College. Department of Chemistry and Physics; Estados Unidos
Fil: Gurney, Richard W.. Simmons College. Department of Chemistry and Physics; Estados Unidos
Fil: Martino, Debora Marcela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química (i); Argentina
description A meaningful characterization of the photo-induced curing process of materials based on styrene monomers functionalized with thymine and charged ionic groups was accomplished using FT-IR spectroscopy in combination with second-order multivariate calibration algorithms. The polymer composition as well as the irradiation dose effects on the photo-crosslinking of copolymer films was experimentally determined. Each FT-IR absorption spectra was decomposed into the contribution of individual species by means of chemometric algorithms. A second-order strategy involving a three-way array for each sample and analyzing all arrays simultaneously was used. Temperature and solvent frequently have a strong influence on the FT-IR peak producing shifts and trilinearity lost. A new methodology to properly pre-align the spectroscopic matrix data is used based on the decomposition of a three-way array via a suitably initialized and constrained PARAFAC model. The chemical reaction mechanism describing the underlying process in terms of identifiable steps was determined. Associated key parameters and equilibrium rate constants that characterize the interconversion and stability of diverse species were predicted. Additionally, it was possible to quantify all the species even in the presence of a non-calibrated compound.
publishDate 2014
dc.date.none.fl_str_mv 2014-04
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/11336/6016
Bortolato, Santiago Andres; McDonough, Kris; Gurney, Richard W.; Martino, Debora Marcela; Second order multivariate curve resolution of Fourier Transform Infrared Spectroscopic data of the photo-induced crosslinking of thymine functionalized polymers; Elsevier Science; Talanta; 127; 4-2014; 204-210
0039-9140
url http://hdl.handle.net/11336/6016
identifier_str_mv Bortolato, Santiago Andres; McDonough, Kris; Gurney, Richard W.; Martino, Debora Marcela; Second order multivariate curve resolution of Fourier Transform Infrared Spectroscopic data of the photo-induced crosslinking of thymine functionalized polymers; Elsevier Science; Talanta; 127; 4-2014; 204-210
0039-9140
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/S0039914014002926
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.talanta.2014.04.014
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
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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
_version_ 1842270037681897472
score 13.13397

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