Predicting retention in reverse-phase liquid chromatography at different mobile phase compositions and temperatures by using the solvation parameter model

Autores
Gotta, Javier; Keunchkarian, Sonia; Castells, Cecilia Beatriz Marta; Reta, Mario Roberto
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The prediction capability of the solvation parameter model in reverse-phase liquid chromatography at different methanol-water mobile phase compositions and temperatures was investigated. By using a carefully selected set of solutes, the training set, linear relationships were established through regression equations between the logarithm of the solute retention factor, logk, and different solute parameters. The coefficients obtained in the regressions were used to create a general retention model able to predict retention in an octadecylsilica stationary phase at any temperature and methanol-water composition. The validity of the model was evaluated by using a different set (the test set) of 30 solutes of very diverse chemical nature. Predictions of logk values were obtained at two different combinations of temperature and mobile phase composition by using two different procedures: (i) by calculating the coefficients through a mathematical linear relationship in which the mobile phase composition and temperature are involved; (ii) by using a general equation, obtained by considering the previous results, in which only the experimental values of temperature and mobile phase composition are required. Predicted logk values were critically compared with the experimental values. Excellent results were obtained considering the diversity of the test set.
Fil: Gotta, Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas; Argentina
Fil: Keunchkarian, Sonia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas; Argentina
Fil: Castells, Cecilia Beatriz Marta. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas; Argentina
Fil: Reta, Mario Roberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas; Argentina
Materia
LINEAR SOLVATION ENERGY RELATIONSHIPS (LSER)
MOBILE PHASE EFFECTS
RETENTION MECHANISM
REVERSE-PHASE LIQUID CHROMATOGRAPHY (RPLC)
SOLVATION PARAMETER MODEL
TEMPERATURE EFFECTS
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:11336/198245
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/198245
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Predicting retention in reverse-phase liquid chromatography at different mobile phase compositions and temperatures by using the solvation parameter modelGotta, JavierKeunchkarian, SoniaCastells, Cecilia Beatriz MartaReta, Mario RobertoLINEAR SOLVATION ENERGY RELATIONSHIPS (LSER)MOBILE PHASE EFFECTSRETENTION MECHANISMREVERSE-PHASE LIQUID CHROMATOGRAPHY (RPLC)SOLVATION PARAMETER MODELTEMPERATURE EFFECTShttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The prediction capability of the solvation parameter model in reverse-phase liquid chromatography at different methanol-water mobile phase compositions and temperatures was investigated. By using a carefully selected set of solutes, the training set, linear relationships were established through regression equations between the logarithm of the solute retention factor, logk, and different solute parameters. The coefficients obtained in the regressions were used to create a general retention model able to predict retention in an octadecylsilica stationary phase at any temperature and methanol-water composition. The validity of the model was evaluated by using a different set (the test set) of 30 solutes of very diverse chemical nature. Predictions of logk values were obtained at two different combinations of temperature and mobile phase composition by using two different procedures: (i) by calculating the coefficients through a mathematical linear relationship in which the mobile phase composition and temperature are involved; (ii) by using a general equation, obtained by considering the previous results, in which only the experimental values of temperature and mobile phase composition are required. Predicted logk values were critically compared with the experimental values. Excellent results were obtained considering the diversity of the test set.Fil: Gotta, Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas; ArgentinaFil: Keunchkarian, Sonia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas; ArgentinaFil: Castells, Cecilia Beatriz Marta. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas; ArgentinaFil: Reta, Mario Roberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas; ArgentinaWiley VCH Verlag2012-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/198245Gotta, Javier; Keunchkarian, Sonia; Castells, Cecilia Beatriz Marta; Reta, Mario Roberto; Predicting retention in reverse-phase liquid chromatography at different mobile phase compositions and temperatures by using the solvation parameter model; Wiley VCH Verlag; Journal of Separation Science; 35; 20; 10-2012; 2699-27091615-93061615-9314CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/10.1002/jssc.201200197info:eu-repo/semantics/altIdentifier/doi/10.1002/jssc.201200197info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:48:19Zoai:ri.conicet.gov.ar:11336/198245instacron: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 09:48:19.297CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Predicting retention in reverse-phase liquid chromatography at different mobile phase compositions and temperatures by using the solvation parameter model
title Predicting retention in reverse-phase liquid chromatography at different mobile phase compositions and temperatures by using the solvation parameter model
spellingShingle Predicting retention in reverse-phase liquid chromatography at different mobile phase compositions and temperatures by using the solvation parameter model
Gotta, Javier
LINEAR SOLVATION ENERGY RELATIONSHIPS (LSER)
MOBILE PHASE EFFECTS
RETENTION MECHANISM
REVERSE-PHASE LIQUID CHROMATOGRAPHY (RPLC)
SOLVATION PARAMETER MODEL
TEMPERATURE EFFECTS
title_short Predicting retention in reverse-phase liquid chromatography at different mobile phase compositions and temperatures by using the solvation parameter model
title_full Predicting retention in reverse-phase liquid chromatography at different mobile phase compositions and temperatures by using the solvation parameter model
title_fullStr Predicting retention in reverse-phase liquid chromatography at different mobile phase compositions and temperatures by using the solvation parameter model
title_full_unstemmed Predicting retention in reverse-phase liquid chromatography at different mobile phase compositions and temperatures by using the solvation parameter model
title_sort Predicting retention in reverse-phase liquid chromatography at different mobile phase compositions and temperatures by using the solvation parameter model
dc.creator.none.fl_str_mv Gotta, Javier
Keunchkarian, Sonia
Castells, Cecilia Beatriz Marta
Reta, Mario Roberto
author Gotta, Javier
author_facet Gotta, Javier
Keunchkarian, Sonia
Castells, Cecilia Beatriz Marta
Reta, Mario Roberto
author_role author
author2 Keunchkarian, Sonia
Castells, Cecilia Beatriz Marta
Reta, Mario Roberto
author2_role author
author
author
dc.subject.none.fl_str_mv LINEAR SOLVATION ENERGY RELATIONSHIPS (LSER)
MOBILE PHASE EFFECTS
RETENTION MECHANISM
REVERSE-PHASE LIQUID CHROMATOGRAPHY (RPLC)
SOLVATION PARAMETER MODEL
TEMPERATURE EFFECTS
topic LINEAR SOLVATION ENERGY RELATIONSHIPS (LSER)
MOBILE PHASE EFFECTS
RETENTION MECHANISM
REVERSE-PHASE LIQUID CHROMATOGRAPHY (RPLC)
SOLVATION PARAMETER MODEL
TEMPERATURE EFFECTS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The prediction capability of the solvation parameter model in reverse-phase liquid chromatography at different methanol-water mobile phase compositions and temperatures was investigated. By using a carefully selected set of solutes, the training set, linear relationships were established through regression equations between the logarithm of the solute retention factor, logk, and different solute parameters. The coefficients obtained in the regressions were used to create a general retention model able to predict retention in an octadecylsilica stationary phase at any temperature and methanol-water composition. The validity of the model was evaluated by using a different set (the test set) of 30 solutes of very diverse chemical nature. Predictions of logk values were obtained at two different combinations of temperature and mobile phase composition by using two different procedures: (i) by calculating the coefficients through a mathematical linear relationship in which the mobile phase composition and temperature are involved; (ii) by using a general equation, obtained by considering the previous results, in which only the experimental values of temperature and mobile phase composition are required. Predicted logk values were critically compared with the experimental values. Excellent results were obtained considering the diversity of the test set.
Fil: Gotta, Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas; Argentina
Fil: Keunchkarian, Sonia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas; Argentina
Fil: Castells, Cecilia Beatriz Marta. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas; Argentina
Fil: Reta, Mario Roberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas; Argentina
description The prediction capability of the solvation parameter model in reverse-phase liquid chromatography at different methanol-water mobile phase compositions and temperatures was investigated. By using a carefully selected set of solutes, the training set, linear relationships were established through regression equations between the logarithm of the solute retention factor, logk, and different solute parameters. The coefficients obtained in the regressions were used to create a general retention model able to predict retention in an octadecylsilica stationary phase at any temperature and methanol-water composition. The validity of the model was evaluated by using a different set (the test set) of 30 solutes of very diverse chemical nature. Predictions of logk values were obtained at two different combinations of temperature and mobile phase composition by using two different procedures: (i) by calculating the coefficients through a mathematical linear relationship in which the mobile phase composition and temperature are involved; (ii) by using a general equation, obtained by considering the previous results, in which only the experimental values of temperature and mobile phase composition are required. Predicted logk values were critically compared with the experimental values. Excellent results were obtained considering the diversity of the test set.
publishDate 2012
dc.date.none.fl_str_mv 2012-10
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/11336/198245
Gotta, Javier; Keunchkarian, Sonia; Castells, Cecilia Beatriz Marta; Reta, Mario Roberto; Predicting retention in reverse-phase liquid chromatography at different mobile phase compositions and temperatures by using the solvation parameter model; Wiley VCH Verlag; Journal of Separation Science; 35; 20; 10-2012; 2699-2709
1615-9306
1615-9314
CONICET Digital
CONICET
url http://hdl.handle.net/11336/198245
identifier_str_mv Gotta, Javier; Keunchkarian, Sonia; Castells, Cecilia Beatriz Marta; Reta, Mario Roberto; Predicting retention in reverse-phase liquid chromatography at different mobile phase compositions and temperatures by using the solvation parameter model; Wiley VCH Verlag; Journal of Separation Science; 35; 20; 10-2012; 2699-2709
1615-9306
1615-9314
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://analyticalsciencejournals.onlinelibrary.wiley.com/doi/10.1002/jssc.201200197
info:eu-repo/semantics/altIdentifier/doi/10.1002/jssc.201200197
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 Wiley VCH Verlag
publisher.none.fl_str_mv Wiley VCH Verlag
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
_version_ 1842268917562605568
score 13.13397

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