Maximum likelihood unfolded principal component regression with residual bilinearization (MLU-PCR/RBL) for second-order multivariate calibration
- Autores
- Braga, Jez Willian Batista; Allegrini, Franco; Olivieri, Alejandro Cesar
- Año de publicación
- 2017
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- A maximum likelihood model is described for performing second-order multivariate calibration with unfolded principal component regression with residual bilinearization (MLU-PCR/RBL). It differs from the conventional RBL models based on U-PCR or U-PLS (unfolded partial least-squares) in the incorporation of the measurement error information into both the U-PCR calibration and the RBL model phases. The error information is represented by the instrumental error covariance matrix. Simulations were made by adding correlated and proportional noise to synthetic systems consisting of one analyte in the presence of a calibrated and unexpected interferent, under different conditions of overlapping profiles, noise levels and noise types (correlated and proportional). The results show that MLU-PCR/RBL outperforms conventional RBL methods in prediction ability, as confirmed by a detailed study on validation samples through the average prediction error as a convenient figure of merit. Results obtained in experimental data set based on flow injection analysis and UV detection for determination of acetylsalicylic and ascorbic acids in pharmaceutical products also support the theoretical conclusions.
Fil: Braga, Jez Willian Batista. Universidade do Brasília; Brasil. 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: Allegrini, Franco. 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: 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 - Materia
-
Error Covariance Matrix
Maximum Likelihood Principal Component Regression
Residual Bilinearization
Second-Order Multivariate Calibration - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
- Repositorio
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/50433
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oai:ri.conicet.gov.ar:11336/50433 |
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Maximum likelihood unfolded principal component regression with residual bilinearization (MLU-PCR/RBL) for second-order multivariate calibrationBraga, Jez Willian BatistaAllegrini, FrancoOlivieri, Alejandro CesarError Covariance MatrixMaximum Likelihood Principal Component RegressionResidual BilinearizationSecond-Order Multivariate Calibrationhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1A maximum likelihood model is described for performing second-order multivariate calibration with unfolded principal component regression with residual bilinearization (MLU-PCR/RBL). It differs from the conventional RBL models based on U-PCR or U-PLS (unfolded partial least-squares) in the incorporation of the measurement error information into both the U-PCR calibration and the RBL model phases. The error information is represented by the instrumental error covariance matrix. Simulations were made by adding correlated and proportional noise to synthetic systems consisting of one analyte in the presence of a calibrated and unexpected interferent, under different conditions of overlapping profiles, noise levels and noise types (correlated and proportional). The results show that MLU-PCR/RBL outperforms conventional RBL methods in prediction ability, as confirmed by a detailed study on validation samples through the average prediction error as a convenient figure of merit. Results obtained in experimental data set based on flow injection analysis and UV detection for determination of acetylsalicylic and ascorbic acids in pharmaceutical products also support the theoretical conclusions.Fil: Braga, Jez Willian Batista. Universidade do Brasília; Brasil. 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: Allegrini, Franco. 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: 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; ArgentinaElsevier Science2017-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/50433Braga, Jez Willian Batista ; Allegrini, Franco; Olivieri, Alejandro Cesar; Maximum likelihood unfolded principal component regression with residual bilinearization (MLU-PCR/RBL) for second-order multivariate calibration; Elsevier Science; Chemometrics and Intelligent Laboratory Systems; 170; 11-2017; 51-570169-7439CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.chemolab.2017.09.016info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0169743917302150info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:45:07Zoai:ri.conicet.gov.ar:11336/50433instacron: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 09:45:07.749CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
Maximum likelihood unfolded principal component regression with residual bilinearization (MLU-PCR/RBL) for second-order multivariate calibration |
title |
Maximum likelihood unfolded principal component regression with residual bilinearization (MLU-PCR/RBL) for second-order multivariate calibration |
spellingShingle |
Maximum likelihood unfolded principal component regression with residual bilinearization (MLU-PCR/RBL) for second-order multivariate calibration Braga, Jez Willian Batista Error Covariance Matrix Maximum Likelihood Principal Component Regression Residual Bilinearization Second-Order Multivariate Calibration |
title_short |
Maximum likelihood unfolded principal component regression with residual bilinearization (MLU-PCR/RBL) for second-order multivariate calibration |
title_full |
Maximum likelihood unfolded principal component regression with residual bilinearization (MLU-PCR/RBL) for second-order multivariate calibration |
title_fullStr |
Maximum likelihood unfolded principal component regression with residual bilinearization (MLU-PCR/RBL) for second-order multivariate calibration |
title_full_unstemmed |
Maximum likelihood unfolded principal component regression with residual bilinearization (MLU-PCR/RBL) for second-order multivariate calibration |
title_sort |
Maximum likelihood unfolded principal component regression with residual bilinearization (MLU-PCR/RBL) for second-order multivariate calibration |
dc.creator.none.fl_str_mv |
Braga, Jez Willian Batista Allegrini, Franco Olivieri, Alejandro Cesar |
author |
Braga, Jez Willian Batista |
author_facet |
Braga, Jez Willian Batista Allegrini, Franco Olivieri, Alejandro Cesar |
author_role |
author |
author2 |
Allegrini, Franco Olivieri, Alejandro Cesar |
author2_role |
author author |
dc.subject.none.fl_str_mv |
Error Covariance Matrix Maximum Likelihood Principal Component Regression Residual Bilinearization Second-Order Multivariate Calibration |
topic |
Error Covariance Matrix Maximum Likelihood Principal Component Regression Residual Bilinearization Second-Order Multivariate Calibration |
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 maximum likelihood model is described for performing second-order multivariate calibration with unfolded principal component regression with residual bilinearization (MLU-PCR/RBL). It differs from the conventional RBL models based on U-PCR or U-PLS (unfolded partial least-squares) in the incorporation of the measurement error information into both the U-PCR calibration and the RBL model phases. The error information is represented by the instrumental error covariance matrix. Simulations were made by adding correlated and proportional noise to synthetic systems consisting of one analyte in the presence of a calibrated and unexpected interferent, under different conditions of overlapping profiles, noise levels and noise types (correlated and proportional). The results show that MLU-PCR/RBL outperforms conventional RBL methods in prediction ability, as confirmed by a detailed study on validation samples through the average prediction error as a convenient figure of merit. Results obtained in experimental data set based on flow injection analysis and UV detection for determination of acetylsalicylic and ascorbic acids in pharmaceutical products also support the theoretical conclusions. Fil: Braga, Jez Willian Batista. Universidade do Brasília; Brasil. 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: Allegrini, Franco. 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: 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 |
description |
A maximum likelihood model is described for performing second-order multivariate calibration with unfolded principal component regression with residual bilinearization (MLU-PCR/RBL). It differs from the conventional RBL models based on U-PCR or U-PLS (unfolded partial least-squares) in the incorporation of the measurement error information into both the U-PCR calibration and the RBL model phases. The error information is represented by the instrumental error covariance matrix. Simulations were made by adding correlated and proportional noise to synthetic systems consisting of one analyte in the presence of a calibrated and unexpected interferent, under different conditions of overlapping profiles, noise levels and noise types (correlated and proportional). The results show that MLU-PCR/RBL outperforms conventional RBL methods in prediction ability, as confirmed by a detailed study on validation samples through the average prediction error as a convenient figure of merit. Results obtained in experimental data set based on flow injection analysis and UV detection for determination of acetylsalicylic and ascorbic acids in pharmaceutical products also support the theoretical conclusions. |
publishDate |
2017 |
dc.date.none.fl_str_mv |
2017-11 |
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/11336/50433 Braga, Jez Willian Batista ; Allegrini, Franco; Olivieri, Alejandro Cesar; Maximum likelihood unfolded principal component regression with residual bilinearization (MLU-PCR/RBL) for second-order multivariate calibration; Elsevier Science; Chemometrics and Intelligent Laboratory Systems; 170; 11-2017; 51-57 0169-7439 CONICET Digital CONICET |
url |
http://hdl.handle.net/11336/50433 |
identifier_str_mv |
Braga, Jez Willian Batista ; Allegrini, Franco; Olivieri, Alejandro Cesar; Maximum likelihood unfolded principal component regression with residual bilinearization (MLU-PCR/RBL) for second-order multivariate calibration; Elsevier Science; Chemometrics and Intelligent Laboratory Systems; 170; 11-2017; 51-57 0169-7439 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.chemolab.2017.09.016 info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0169743917302150 |
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 |
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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1842268711489110016 |
score |
13.13397 |