The inversion of multiresponse partial least squares models, a useful tool to improve analytical methods in the framework of analytical quality by design

Analytical Quality by Design (AQbD) is the adaptation of Quality by Design (QbD) when it is applied to the development of an analytical method. The main idea is to develop the analytical method in such a way that the desired quality of the Critical Quality Attributes (CQAs), stated via the analytica...

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Autores: Ortiz Fernández, Mª Cruz, Sarabia Peinador, Luis Antonio, Sánchez Pastor, Mª Sagrario
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2023
País:España
Institución:Universidad de Burgos (UBU)
Repositorio:Repositorio Institucional de la Universidad de Burgos (RIUBU)
OAI Identifier:oai:riubu.ubu.es:10259/9273
Acceso en línea:http://hdl.handle.net/10259/9273
Access Level:acceso abierto
Palabra clave:Analytical quality by desing
Partial least squares inversion
Liquid chromatography
Bisphenols
Polycyclic aromatic hydrocarbons
Method operable desing region
Química analítica
Matemáticas
Chemistry, Analytic
Mathematics
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spelling The inversion of multiresponse partial least squares models, a useful tool to improve analytical methods in the framework of analytical quality by designOrtiz Fernández, Mª CruzSarabia Peinador, Luis AntonioSánchez Pastor, Mª SagrarioAnalytical quality by desingPartial least squares inversionLiquid chromatographyBisphenolsPolycyclic aromatic hydrocarbonsMethod operable desing regionQuímica analíticaMatemáticasChemistry, AnalyticMathematicsAnalytical Quality by Design (AQbD) is the adaptation of Quality by Design (QbD) when it is applied to the development of an analytical method. The main idea is to develop the analytical method in such a way that the desired quality of the Critical Quality Attributes (CQAs), stated via the analytical target profile (ATP), is maintained while allowing some variation in the Control Method Parameters (CMPs). The paper presents a general procedure for selecting factor levels in the CMPs to achieve the desired responses, characterized by the CQAs, when liquid chromatographic methods are to be used for the simultaneous determination of several analytes. In such a case, the CMPs are usually the composition of the ternary mobile phase, its flow rate, column temperature, etc., while typical CQAs refer to the quality of the chromatograms in terms of the resolution between each pair of consecutive peaks, initial and final chromatographic time, etc. The analytical target profile in turn defines the desired characteristics for the CQAs, the reason for the whole approach. The procedure consists of four steps. The first is to construct a D-optimal combined design (mixture-process design) to select the domain and levels of the CMPs. The second step is to fit a PLS2 model to predict the analytical responses expressed in the ATP (the good characteristics of the chromatogram) as a function of the CMPs. The third step is the inversion of the PLS2 model to obtain the conditions necessary to obtain the preset ATP in the corresponding CQAs. The inversion is performed computationally in order to estimate the Pareto front of these responses, namely, a set of experimental conditions to perform the chromatographic determination for which the desired critical quality attributes are met. The fourth final step is to obtain the Method Operable Design Region (MODR), that is, the region where the CMPs can vary while maintaining the quality of the CQAs. The procedure has been applied to some cases involving different analytes, all of which are regulated by the European Union due to their toxicity to human health, namely five bisphenols and ten polycyclic aromatic hydrocarbons.This work was supported by the Spanish MINECO (AEI/FEDER, UE), CTQ2017-88894-R and Consejería de Educación de la Junta de Castilla y León through project BU052P20. Both projects were co-financed with European Regional Development Funds.Elsevier202420242023info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/10259/9273reponame:Repositorio Institucional de la Universidad de Burgos (RIUBU)instname:Universidad de Burgos (UBU)InglésAnalytica Chimica Acta. 2023, V. 1276, 341620https://doi.org/10.1016/j.aca.2023.341620Attribution-NonCommercial-NoDerivatives 4.0 Internacionalhttp://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessoai:riubu.ubu.es:10259/92732026-05-28T07:56:11Z
dc.title.none.fl_str_mv The inversion of multiresponse partial least squares models, a useful tool to improve analytical methods in the framework of analytical quality by design
title The inversion of multiresponse partial least squares models, a useful tool to improve analytical methods in the framework of analytical quality by design
spellingShingle The inversion of multiresponse partial least squares models, a useful tool to improve analytical methods in the framework of analytical quality by design
Ortiz Fernández, Mª Cruz
Analytical quality by desing
Partial least squares inversion
Liquid chromatography
Bisphenols
Polycyclic aromatic hydrocarbons
Method operable desing region
Química analítica
Matemáticas
Chemistry, Analytic
Mathematics
title_short The inversion of multiresponse partial least squares models, a useful tool to improve analytical methods in the framework of analytical quality by design
title_full The inversion of multiresponse partial least squares models, a useful tool to improve analytical methods in the framework of analytical quality by design
title_fullStr The inversion of multiresponse partial least squares models, a useful tool to improve analytical methods in the framework of analytical quality by design
title_full_unstemmed The inversion of multiresponse partial least squares models, a useful tool to improve analytical methods in the framework of analytical quality by design
title_sort The inversion of multiresponse partial least squares models, a useful tool to improve analytical methods in the framework of analytical quality by design
dc.creator.none.fl_str_mv Ortiz Fernández, Mª Cruz
Sarabia Peinador, Luis Antonio
Sánchez Pastor, Mª Sagrario
author Ortiz Fernández, Mª Cruz
author_facet Ortiz Fernández, Mª Cruz
Sarabia Peinador, Luis Antonio
Sánchez Pastor, Mª Sagrario
author_role author
author2 Sarabia Peinador, Luis Antonio
Sánchez Pastor, Mª Sagrario
author2_role author
author
dc.subject.none.fl_str_mv Analytical quality by desing
Partial least squares inversion
Liquid chromatography
Bisphenols
Polycyclic aromatic hydrocarbons
Method operable desing region
Química analítica
Matemáticas
Chemistry, Analytic
Mathematics
topic Analytical quality by desing
Partial least squares inversion
Liquid chromatography
Bisphenols
Polycyclic aromatic hydrocarbons
Method operable desing region
Química analítica
Matemáticas
Chemistry, Analytic
Mathematics
description Analytical Quality by Design (AQbD) is the adaptation of Quality by Design (QbD) when it is applied to the development of an analytical method. The main idea is to develop the analytical method in such a way that the desired quality of the Critical Quality Attributes (CQAs), stated via the analytical target profile (ATP), is maintained while allowing some variation in the Control Method Parameters (CMPs). The paper presents a general procedure for selecting factor levels in the CMPs to achieve the desired responses, characterized by the CQAs, when liquid chromatographic methods are to be used for the simultaneous determination of several analytes. In such a case, the CMPs are usually the composition of the ternary mobile phase, its flow rate, column temperature, etc., while typical CQAs refer to the quality of the chromatograms in terms of the resolution between each pair of consecutive peaks, initial and final chromatographic time, etc. The analytical target profile in turn defines the desired characteristics for the CQAs, the reason for the whole approach. The procedure consists of four steps. The first is to construct a D-optimal combined design (mixture-process design) to select the domain and levels of the CMPs. The second step is to fit a PLS2 model to predict the analytical responses expressed in the ATP (the good characteristics of the chromatogram) as a function of the CMPs. The third step is the inversion of the PLS2 model to obtain the conditions necessary to obtain the preset ATP in the corresponding CQAs. The inversion is performed computationally in order to estimate the Pareto front of these responses, namely, a set of experimental conditions to perform the chromatographic determination for which the desired critical quality attributes are met. The fourth final step is to obtain the Method Operable Design Region (MODR), that is, the region where the CMPs can vary while maintaining the quality of the CQAs. The procedure has been applied to some cases involving different analytes, all of which are regulated by the European Union due to their toxicity to human health, namely five bisphenols and ten polycyclic aromatic hydrocarbons.
publishDate 2023
dc.date.none.fl_str_mv 2023
2024
2024
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10259/9273
url http://hdl.handle.net/10259/9273
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Analytica Chimica Acta. 2023, V. 1276, 341620
https://doi.org/10.1016/j.aca.2023.341620
dc.rights.none.fl_str_mv Attribution-NonCommercial-NoDerivatives 4.0 Internacional
http://creativecommons.org/licenses/by-nc-nd/4.0/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Attribution-NonCommercial-NoDerivatives 4.0 Internacional
http://creativecommons.org/licenses/by-nc-nd/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:Repositorio Institucional de la Universidad de Burgos (RIUBU)
instname:Universidad de Burgos (UBU)
instname_str Universidad de Burgos (UBU)
reponame_str Repositorio Institucional de la Universidad de Burgos (RIUBU)
collection Repositorio Institucional de la Universidad de Burgos (RIUBU)
repository.name.fl_str_mv
repository.mail.fl_str_mv
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