New developments for the sensitivity estimation in four-way calibration with the quadrilinear parallel factor model

Autores
Olivieri, Alejandro Cesar; Faber, Klaas
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Appropriate closed-form expressions are known for estimating analyte sensitivities when calibrating with one-, two-, and three-way data (vectors, matrices, and three-dimensional arrays, respectively, built with data for a group of samples). In this report, sensitivities are estimated for calibration with four-way data using the quadrilinear parallel factor (PARAFAC) model, making it possible to assess important figures of merit for method comparison or optimization. The strategy is based on the computation of the uncertainty in the fitted PARAFAC parameters through the Jacobian matrix. Extensive Monte Carlo noise addition simulations in four-way data systems having widely different overlapping situations are helpfulin supporting the present approach, which was also applied to two experimental analytical systems. With this proposal, the estimation of the PARAFAC sensitivity for calibration scenarios involving three- and four-way data may be considered complete.
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: Faber, Klaas. Chemometry Consultancy; Países Bajos
Materia
QUIMICA ANALITICA
QUIMIOMETRIA
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:11336/108131
Acceder
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network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling New developments for the sensitivity estimation in four-way calibration with the quadrilinear parallel factor modelOlivieri, Alejandro CesarFaber, KlaasQUIMICA ANALITICAQUIMIOMETRIAhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Appropriate closed-form expressions are known for estimating analyte sensitivities when calibrating with one-, two-, and three-way data (vectors, matrices, and three-dimensional arrays, respectively, built with data for a group of samples). In this report, sensitivities are estimated for calibration with four-way data using the quadrilinear parallel factor (PARAFAC) model, making it possible to assess important figures of merit for method comparison or optimization. The strategy is based on the computation of the uncertainty in the fitted PARAFAC parameters through the Jacobian matrix. Extensive Monte Carlo noise addition simulations in four-way data systems having widely different overlapping situations are helpfulin supporting the present approach, which was also applied to two experimental analytical systems. With this proposal, the estimation of the PARAFAC sensitivity for calibration scenarios involving three- and four-way data may be considered complete.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; ArgentinaFil: Faber, Klaas. Chemometry Consultancy; Países BajosAmerican Chemical Society2012-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/108131Olivieri, Alejandro Cesar; Faber, Klaas; New developments for the sensitivity estimation in four-way calibration with the quadrilinear parallel factor model; American Chemical Society; Analytical Chemistry; 84; 2-2012; 186-1930003-2700CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/ac202268kinfo:eu-repo/semantics/altIdentifier/doi/10.1021/ac202268kinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:17:32Zoai:ri.conicet.gov.ar:11336/108131instacron: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:34982025-10-15 15:17:32.309CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv New developments for the sensitivity estimation in four-way calibration with the quadrilinear parallel factor model
title New developments for the sensitivity estimation in four-way calibration with the quadrilinear parallel factor model
spellingShingle New developments for the sensitivity estimation in four-way calibration with the quadrilinear parallel factor model
Olivieri, Alejandro Cesar
QUIMICA ANALITICA
QUIMIOMETRIA
title_short New developments for the sensitivity estimation in four-way calibration with the quadrilinear parallel factor model
title_full New developments for the sensitivity estimation in four-way calibration with the quadrilinear parallel factor model
title_fullStr New developments for the sensitivity estimation in four-way calibration with the quadrilinear parallel factor model
title_full_unstemmed New developments for the sensitivity estimation in four-way calibration with the quadrilinear parallel factor model
title_sort New developments for the sensitivity estimation in four-way calibration with the quadrilinear parallel factor model
dc.creator.none.fl_str_mv Olivieri, Alejandro Cesar
Faber, Klaas
author Olivieri, Alejandro Cesar
author_facet Olivieri, Alejandro Cesar
Faber, Klaas
author_role author
author2 Faber, Klaas
author2_role author
dc.subject.none.fl_str_mv QUIMICA ANALITICA
QUIMIOMETRIA
topic QUIMICA ANALITICA
QUIMIOMETRIA
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Appropriate closed-form expressions are known for estimating analyte sensitivities when calibrating with one-, two-, and three-way data (vectors, matrices, and three-dimensional arrays, respectively, built with data for a group of samples). In this report, sensitivities are estimated for calibration with four-way data using the quadrilinear parallel factor (PARAFAC) model, making it possible to assess important figures of merit for method comparison or optimization. The strategy is based on the computation of the uncertainty in the fitted PARAFAC parameters through the Jacobian matrix. Extensive Monte Carlo noise addition simulations in four-way data systems having widely different overlapping situations are helpfulin supporting the present approach, which was also applied to two experimental analytical systems. With this proposal, the estimation of the PARAFAC sensitivity for calibration scenarios involving three- and four-way data may be considered complete.
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: Faber, Klaas. Chemometry Consultancy; Países Bajos
description Appropriate closed-form expressions are known for estimating analyte sensitivities when calibrating with one-, two-, and three-way data (vectors, matrices, and three-dimensional arrays, respectively, built with data for a group of samples). In this report, sensitivities are estimated for calibration with four-way data using the quadrilinear parallel factor (PARAFAC) model, making it possible to assess important figures of merit for method comparison or optimization. The strategy is based on the computation of the uncertainty in the fitted PARAFAC parameters through the Jacobian matrix. Extensive Monte Carlo noise addition simulations in four-way data systems having widely different overlapping situations are helpfulin supporting the present approach, which was also applied to two experimental analytical systems. With this proposal, the estimation of the PARAFAC sensitivity for calibration scenarios involving three- and four-way data may be considered complete.
publishDate 2012
dc.date.none.fl_str_mv 2012-02
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/11336/108131
Olivieri, Alejandro Cesar; Faber, Klaas; New developments for the sensitivity estimation in four-way calibration with the quadrilinear parallel factor model; American Chemical Society; Analytical Chemistry; 84; 2-2012; 186-193
0003-2700
CONICET Digital
CONICET
url http://hdl.handle.net/11336/108131
identifier_str_mv Olivieri, Alejandro Cesar; Faber, Klaas; New developments for the sensitivity estimation in four-way calibration with the quadrilinear parallel factor model; American Chemical Society; Analytical Chemistry; 84; 2-2012; 186-193
0003-2700
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://pubs.acs.org/doi/10.1021/ac202268k
info:eu-repo/semantics/altIdentifier/doi/10.1021/ac202268k
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 American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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 13.22299

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