A systematic study on the effect of noise and shift on multivariate figures of merit of second-order calibration algorithms

Autores
Ahmadvand, Mohammad; Parastar, Hadi; Sereshti, Hassan; Olivieri, Alejandro Cesar; Tauler, Roma
Año de publicación
2017
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In the present study, multivariate analytical figures of merit (AFOM) for three well-known second-order calibration algorithms, parallel factor analysis (PARAFAC), PARAFAC2 and multivariate curve resolution-alternating least squares (MCR-ALS), were investigated in simulated hyphenated chromatographic systems including different artifacts (e.g., noise and peak shifts). Different two- and three-component systems with interferences were simulated. Resolved profiles from the target components were used to build calibration curves and to calculate the multivariate AFOMs, sensitivity (SEN), analytical sensitivity (γ), selectivity (SEL) and limit of detection (LOD). The obtained AFOMs for different simulated data sets using different algorithms were used to compare the performance of the algorithms and their calibration ability. Furthermore, phenanthrene and anthracene were analyzed by GC-MS in a mixture of polycyclic aromatic hydrocarbons (PAHs) to confirm the applicability of multivariate AFOMs in real samples. It is concluded that the MCR-ALS method provided the best resolution performance among the tested methods and that more reliable AFOMs were obtained with this method for the studied chromatographic systems with various levels of noise, elution time shifts and presence of unknown interferences.
Fil: Ahmadvand, Mohammad. University of Tehran; Irán
Fil: Parastar, Hadi. Sharif University of Technology; Irán
Fil: Sereshti, Hassan. University of Tehran; Irán
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: Tauler, Roma. Consejo Superior de Investigaciones Científicas; España
Materia
Figures&Nbsp;Of Merit
Mcr-Als
Noise
Parafac
Second-Order Calibration
Shift
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:11336/50284
Acceder
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network_name_str CONICET Digital (CONICET)
spelling A systematic study on the effect of noise and shift on multivariate figures of merit of second-order calibration algorithmsAhmadvand, MohammadParastar, HadiSereshti, HassanOlivieri, Alejandro CesarTauler, RomaFigures&Nbsp;Of MeritMcr-AlsNoiseParafacSecond-Order CalibrationShifthttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1In the present study, multivariate analytical figures of merit (AFOM) for three well-known second-order calibration algorithms, parallel factor analysis (PARAFAC), PARAFAC2 and multivariate curve resolution-alternating least squares (MCR-ALS), were investigated in simulated hyphenated chromatographic systems including different artifacts (e.g., noise and peak shifts). Different two- and three-component systems with interferences were simulated. Resolved profiles from the target components were used to build calibration curves and to calculate the multivariate AFOMs, sensitivity (SEN), analytical sensitivity (γ), selectivity (SEL) and limit of detection (LOD). The obtained AFOMs for different simulated data sets using different algorithms were used to compare the performance of the algorithms and their calibration ability. Furthermore, phenanthrene and anthracene were analyzed by GC-MS in a mixture of polycyclic aromatic hydrocarbons (PAHs) to confirm the applicability of multivariate AFOMs in real samples. It is concluded that the MCR-ALS method provided the best resolution performance among the tested methods and that more reliable AFOMs were obtained with this method for the studied chromatographic systems with various levels of noise, elution time shifts and presence of unknown interferences.Fil: Ahmadvand, Mohammad. University of Tehran; IránFil: Parastar, Hadi. Sharif University of Technology; IránFil: Sereshti, Hassan. University of Tehran; IránFil: 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: Tauler, Roma. Consejo Superior de Investigaciones Científicas; EspañaElsevier Science2017-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/50284Ahmadvand, Mohammad; Parastar, Hadi; Sereshti, Hassan; Olivieri, Alejandro Cesar; Tauler, Roma; A systematic study on the effect of noise and shift on multivariate figures of merit of second-order calibration algorithms; Elsevier Science; Analytica Chimica Acta; 952; 2-2017; 18-310003-2670CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.aca.2016.11.070info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0003267016314210?via%3Dihubinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:44:37Zoai:ri.conicet.gov.ar:11336/50284instacron: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 09:44:37.997CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A systematic study on the effect of noise and shift on multivariate figures of merit of second-order calibration algorithms
title A systematic study on the effect of noise and shift on multivariate figures of merit of second-order calibration algorithms
spellingShingle A systematic study on the effect of noise and shift on multivariate figures of merit of second-order calibration algorithms
Ahmadvand, Mohammad
Figures&Nbsp;Of Merit
Mcr-Als
Noise
Parafac
Second-Order Calibration
Shift
title_short A systematic study on the effect of noise and shift on multivariate figures of merit of second-order calibration algorithms
title_full A systematic study on the effect of noise and shift on multivariate figures of merit of second-order calibration algorithms
title_fullStr A systematic study on the effect of noise and shift on multivariate figures of merit of second-order calibration algorithms
title_full_unstemmed A systematic study on the effect of noise and shift on multivariate figures of merit of second-order calibration algorithms
title_sort A systematic study on the effect of noise and shift on multivariate figures of merit of second-order calibration algorithms
dc.creator.none.fl_str_mv Ahmadvand, Mohammad
Parastar, Hadi
Sereshti, Hassan
Olivieri, Alejandro Cesar
Tauler, Roma
author Ahmadvand, Mohammad
author_facet Ahmadvand, Mohammad
Parastar, Hadi
Sereshti, Hassan
Olivieri, Alejandro Cesar
Tauler, Roma
author_role author
author2 Parastar, Hadi
Sereshti, Hassan
Olivieri, Alejandro Cesar
Tauler, Roma
author2_role author
author
author
author
dc.subject.none.fl_str_mv Figures&Nbsp;Of Merit
Mcr-Als
Noise
Parafac
Second-Order Calibration
Shift
topic Figures&Nbsp;Of Merit
Mcr-Als
Noise
Parafac
Second-Order Calibration
Shift
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In the present study, multivariate analytical figures of merit (AFOM) for three well-known second-order calibration algorithms, parallel factor analysis (PARAFAC), PARAFAC2 and multivariate curve resolution-alternating least squares (MCR-ALS), were investigated in simulated hyphenated chromatographic systems including different artifacts (e.g., noise and peak shifts). Different two- and three-component systems with interferences were simulated. Resolved profiles from the target components were used to build calibration curves and to calculate the multivariate AFOMs, sensitivity (SEN), analytical sensitivity (γ), selectivity (SEL) and limit of detection (LOD). The obtained AFOMs for different simulated data sets using different algorithms were used to compare the performance of the algorithms and their calibration ability. Furthermore, phenanthrene and anthracene were analyzed by GC-MS in a mixture of polycyclic aromatic hydrocarbons (PAHs) to confirm the applicability of multivariate AFOMs in real samples. It is concluded that the MCR-ALS method provided the best resolution performance among the tested methods and that more reliable AFOMs were obtained with this method for the studied chromatographic systems with various levels of noise, elution time shifts and presence of unknown interferences.
Fil: Ahmadvand, Mohammad. University of Tehran; Irán
Fil: Parastar, Hadi. Sharif University of Technology; Irán
Fil: Sereshti, Hassan. University of Tehran; Irán
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: Tauler, Roma. Consejo Superior de Investigaciones Científicas; España
description In the present study, multivariate analytical figures of merit (AFOM) for three well-known second-order calibration algorithms, parallel factor analysis (PARAFAC), PARAFAC2 and multivariate curve resolution-alternating least squares (MCR-ALS), were investigated in simulated hyphenated chromatographic systems including different artifacts (e.g., noise and peak shifts). Different two- and three-component systems with interferences were simulated. Resolved profiles from the target components were used to build calibration curves and to calculate the multivariate AFOMs, sensitivity (SEN), analytical sensitivity (γ), selectivity (SEL) and limit of detection (LOD). The obtained AFOMs for different simulated data sets using different algorithms were used to compare the performance of the algorithms and their calibration ability. Furthermore, phenanthrene and anthracene were analyzed by GC-MS in a mixture of polycyclic aromatic hydrocarbons (PAHs) to confirm the applicability of multivariate AFOMs in real samples. It is concluded that the MCR-ALS method provided the best resolution performance among the tested methods and that more reliable AFOMs were obtained with this method for the studied chromatographic systems with various levels of noise, elution time shifts and presence of unknown interferences.
publishDate 2017
dc.date.none.fl_str_mv 2017-02
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/11336/50284
Ahmadvand, Mohammad; Parastar, Hadi; Sereshti, Hassan; Olivieri, Alejandro Cesar; Tauler, Roma; A systematic study on the effect of noise and shift on multivariate figures of merit of second-order calibration algorithms; Elsevier Science; Analytica Chimica Acta; 952; 2-2017; 18-31
0003-2670
CONICET Digital
CONICET
url http://hdl.handle.net/11336/50284
identifier_str_mv Ahmadvand, Mohammad; Parastar, Hadi; Sereshti, Hassan; Olivieri, Alejandro Cesar; Tauler, Roma; A systematic study on the effect of noise and shift on multivariate figures of merit of second-order calibration algorithms; Elsevier Science; Analytica Chimica Acta; 952; 2-2017; 18-31
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/doi/10.1016/j.aca.2016.11.070
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0003267016314210?via%3Dihub
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 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
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score 13.13397

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