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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/108131
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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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1846083324357902336 |
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13.22299 |