Second-order advantage from kinetic-spectroscopic data matrices in the presence of extreme spectral overlapping: A multivariate curve resolution, alternating least-squares approach...

Autores
Culzoni, Maria Julia; Goicoechea, Hector Casimiro; Ibañez, Gabriela Alejandra; Lozano, Valeria Antonella; Marsili, Nilda Raquel; Olivieri, Alejandro Cesar; Pagani, Ariana Paula
Año de publicación
2008
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Multivariate curve resolution coupled to alternating least-squares (MCR-ALS) has been employed to model kinetic-spectroscopic second-order data, with focus on the achievement of the important second-order advantage, under conditions of extreme spectral overlapping among sample components. A series of simulated examples shows that MCR-ALS can conveniently handle the studied analytical problem unlike other second-order multivariate calibration algorithms, provided matrix augmentation is implemented in the spectral mode instead of in the usual kinetic mode. The approach has also been applied to three experimental examples, which involve the determination of: (1) the antiparkinsonian carbidopa (analyte) in the presence of levodopa as a potential interferent, both reacting with cerium (IV) to produce the fluorescent species cerium (III) with different kinetics; (2) Fe(II) (analyte) in the presence of the interferent Zn(II), both catalyzing the oxidation of methyl orange with potassium bromate; and (3) tartrazine (analyte) in the presence of the interferent brilliant blue, both oxidized with potassium bromate, with the interferent leading to a product with an absorption spectrum very similar to tartrazine. The results indicate good analytical performance towards the analytes, despite the intense spectral overlapping and the presence of unexpected constituents in the test samples.
Fil: Culzoni, Maria Julia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe; Argentina. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Laboratorio de Desarrollo Analítico y Quimiometría; Argentina
Fil: Goicoechea, Hector Casimiro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe; Argentina. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Laboratorio de Desarrollo Analítico y Quimiometría; Argentina
Fil: Ibañez, Gabriela Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Química Rosario. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario; Argentina
Fil: Lozano, Valeria Antonella. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Química Rosario. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario; Argentina
Fil: Marsili, Nilda Raquel. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Laboratorio de Desarrollo Analítico y Quimiometría; Argentina
Fil: Olivieri, Alejandro Cesar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Química Rosario. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario; Argentina
Fil: Pagani, Ariana Paula. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Química Rosario. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario; Argentina
Materia
EXTREME SPECTRAL OVERLAPPING
KINETIC-SPECTRAL DATA
MULTIVARIATE CURVE RESOLUTION
SECOND-ORDER ADVANTAGE
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:11336/118484
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Second-order advantage from kinetic-spectroscopic data matrices in the presence of extreme spectral overlapping: A multivariate curve resolution, alternating least-squares approach.Culzoni, Maria JuliaGoicoechea, Hector CasimiroIbañez, Gabriela AlejandraLozano, Valeria AntonellaMarsili, Nilda RaquelOlivieri, Alejandro CesarPagani, Ariana PaulaEXTREME SPECTRAL OVERLAPPINGKINETIC-SPECTRAL DATAMULTIVARIATE CURVE RESOLUTIONSECOND-ORDER ADVANTAGEhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Multivariate curve resolution coupled to alternating least-squares (MCR-ALS) has been employed to model kinetic-spectroscopic second-order data, with focus on the achievement of the important second-order advantage, under conditions of extreme spectral overlapping among sample components. A series of simulated examples shows that MCR-ALS can conveniently handle the studied analytical problem unlike other second-order multivariate calibration algorithms, provided matrix augmentation is implemented in the spectral mode instead of in the usual kinetic mode. The approach has also been applied to three experimental examples, which involve the determination of: (1) the antiparkinsonian carbidopa (analyte) in the presence of levodopa as a potential interferent, both reacting with cerium (IV) to produce the fluorescent species cerium (III) with different kinetics; (2) Fe(II) (analyte) in the presence of the interferent Zn(II), both catalyzing the oxidation of methyl orange with potassium bromate; and (3) tartrazine (analyte) in the presence of the interferent brilliant blue, both oxidized with potassium bromate, with the interferent leading to a product with an absorption spectrum very similar to tartrazine. The results indicate good analytical performance towards the analytes, despite the intense spectral overlapping and the presence of unexpected constituents in the test samples.Fil: Culzoni, Maria Julia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe; Argentina. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Laboratorio de Desarrollo Analítico y Quimiometría; ArgentinaFil: Goicoechea, Hector Casimiro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe; Argentina. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Laboratorio de Desarrollo Analítico y Quimiometría; ArgentinaFil: Ibañez, Gabriela Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Química Rosario. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario; ArgentinaFil: Lozano, Valeria Antonella. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Química Rosario. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario; ArgentinaFil: Marsili, Nilda Raquel. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Laboratorio de Desarrollo Analítico y Quimiometría; ArgentinaFil: Olivieri, Alejandro Cesar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Química Rosario. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario; ArgentinaFil: Pagani, Ariana Paula. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Química Rosario. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario; ArgentinaElsevier Science2008-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/118484Culzoni, Maria Julia; Goicoechea, Hector Casimiro; Ibañez, Gabriela Alejandra; Lozano, Valeria Antonella; Marsili, Nilda Raquel; et al.; Second-order advantage from kinetic-spectroscopic data matrices in the presence of extreme spectral overlapping: A multivariate curve resolution, alternating least-squares approach.; Elsevier Science; Analytica Chimica Acta; 614; 1; 4-2008; 46-570003-2670CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0003267008004819info:eu-repo/semantics/altIdentifier/doi/10.1016/j.aca.2008.03.013info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:44:35Zoai:ri.conicet.gov.ar:11336/118484instacron: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 09:44:35.468CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Second-order advantage from kinetic-spectroscopic data matrices in the presence of extreme spectral overlapping: A multivariate curve resolution, alternating least-squares approach.
title Second-order advantage from kinetic-spectroscopic data matrices in the presence of extreme spectral overlapping: A multivariate curve resolution, alternating least-squares approach.
spellingShingle Second-order advantage from kinetic-spectroscopic data matrices in the presence of extreme spectral overlapping: A multivariate curve resolution, alternating least-squares approach.
Culzoni, Maria Julia
EXTREME SPECTRAL OVERLAPPING
KINETIC-SPECTRAL DATA
MULTIVARIATE CURVE RESOLUTION
SECOND-ORDER ADVANTAGE
title_short Second-order advantage from kinetic-spectroscopic data matrices in the presence of extreme spectral overlapping: A multivariate curve resolution, alternating least-squares approach.
title_full Second-order advantage from kinetic-spectroscopic data matrices in the presence of extreme spectral overlapping: A multivariate curve resolution, alternating least-squares approach.
title_fullStr Second-order advantage from kinetic-spectroscopic data matrices in the presence of extreme spectral overlapping: A multivariate curve resolution, alternating least-squares approach.
title_full_unstemmed Second-order advantage from kinetic-spectroscopic data matrices in the presence of extreme spectral overlapping: A multivariate curve resolution, alternating least-squares approach.
title_sort Second-order advantage from kinetic-spectroscopic data matrices in the presence of extreme spectral overlapping: A multivariate curve resolution, alternating least-squares approach.
dc.creator.none.fl_str_mv Culzoni, Maria Julia
Goicoechea, Hector Casimiro
Ibañez, Gabriela Alejandra
Lozano, Valeria Antonella
Marsili, Nilda Raquel
Olivieri, Alejandro Cesar
Pagani, Ariana Paula
author Culzoni, Maria Julia
author_facet Culzoni, Maria Julia
Goicoechea, Hector Casimiro
Ibañez, Gabriela Alejandra
Lozano, Valeria Antonella
Marsili, Nilda Raquel
Olivieri, Alejandro Cesar
Pagani, Ariana Paula
author_role author
author2 Goicoechea, Hector Casimiro
Ibañez, Gabriela Alejandra
Lozano, Valeria Antonella
Marsili, Nilda Raquel
Olivieri, Alejandro Cesar
Pagani, Ariana Paula
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv EXTREME SPECTRAL OVERLAPPING
KINETIC-SPECTRAL DATA
MULTIVARIATE CURVE RESOLUTION
SECOND-ORDER ADVANTAGE
topic EXTREME SPECTRAL OVERLAPPING
KINETIC-SPECTRAL DATA
MULTIVARIATE CURVE RESOLUTION
SECOND-ORDER ADVANTAGE
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Multivariate curve resolution coupled to alternating least-squares (MCR-ALS) has been employed to model kinetic-spectroscopic second-order data, with focus on the achievement of the important second-order advantage, under conditions of extreme spectral overlapping among sample components. A series of simulated examples shows that MCR-ALS can conveniently handle the studied analytical problem unlike other second-order multivariate calibration algorithms, provided matrix augmentation is implemented in the spectral mode instead of in the usual kinetic mode. The approach has also been applied to three experimental examples, which involve the determination of: (1) the antiparkinsonian carbidopa (analyte) in the presence of levodopa as a potential interferent, both reacting with cerium (IV) to produce the fluorescent species cerium (III) with different kinetics; (2) Fe(II) (analyte) in the presence of the interferent Zn(II), both catalyzing the oxidation of methyl orange with potassium bromate; and (3) tartrazine (analyte) in the presence of the interferent brilliant blue, both oxidized with potassium bromate, with the interferent leading to a product with an absorption spectrum very similar to tartrazine. The results indicate good analytical performance towards the analytes, despite the intense spectral overlapping and the presence of unexpected constituents in the test samples.
Fil: Culzoni, Maria Julia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe; Argentina. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Laboratorio de Desarrollo Analítico y Quimiometría; Argentina
Fil: Goicoechea, Hector Casimiro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe; Argentina. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Laboratorio de Desarrollo Analítico y Quimiometría; Argentina
Fil: Ibañez, Gabriela Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Química Rosario. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario; Argentina
Fil: Lozano, Valeria Antonella. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Química Rosario. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario; Argentina
Fil: Marsili, Nilda Raquel. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Laboratorio de Desarrollo Analítico y Quimiometría; Argentina
Fil: Olivieri, Alejandro Cesar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Química Rosario. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario; Argentina
Fil: Pagani, Ariana Paula. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Química Rosario. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario; Argentina
description Multivariate curve resolution coupled to alternating least-squares (MCR-ALS) has been employed to model kinetic-spectroscopic second-order data, with focus on the achievement of the important second-order advantage, under conditions of extreme spectral overlapping among sample components. A series of simulated examples shows that MCR-ALS can conveniently handle the studied analytical problem unlike other second-order multivariate calibration algorithms, provided matrix augmentation is implemented in the spectral mode instead of in the usual kinetic mode. The approach has also been applied to three experimental examples, which involve the determination of: (1) the antiparkinsonian carbidopa (analyte) in the presence of levodopa as a potential interferent, both reacting with cerium (IV) to produce the fluorescent species cerium (III) with different kinetics; (2) Fe(II) (analyte) in the presence of the interferent Zn(II), both catalyzing the oxidation of methyl orange with potassium bromate; and (3) tartrazine (analyte) in the presence of the interferent brilliant blue, both oxidized with potassium bromate, with the interferent leading to a product with an absorption spectrum very similar to tartrazine. The results indicate good analytical performance towards the analytes, despite the intense spectral overlapping and the presence of unexpected constituents in the test samples.
publishDate 2008
dc.date.none.fl_str_mv 2008-04
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
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info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/118484
Culzoni, Maria Julia; Goicoechea, Hector Casimiro; Ibañez, Gabriela Alejandra; Lozano, Valeria Antonella; Marsili, Nilda Raquel; et al.; Second-order advantage from kinetic-spectroscopic data matrices in the presence of extreme spectral overlapping: A multivariate curve resolution, alternating least-squares approach.; Elsevier Science; Analytica Chimica Acta; 614; 1; 4-2008; 46-57
0003-2670
CONICET Digital
CONICET
url http://hdl.handle.net/11336/118484
identifier_str_mv Culzoni, Maria Julia; Goicoechea, Hector Casimiro; Ibañez, Gabriela Alejandra; Lozano, Valeria Antonella; Marsili, Nilda Raquel; et al.; Second-order advantage from kinetic-spectroscopic data matrices in the presence of extreme spectral overlapping: A multivariate curve resolution, alternating least-squares approach.; Elsevier Science; Analytica Chimica Acta; 614; 1; 4-2008; 46-57
0003-2670
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://www.sciencedirect.com/science/article/abs/pii/S0003267008004819
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.aca.2008.03.013
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
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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)
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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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