Amino acid profiles and quantitative structure-property relationships for malts and beers

Autores
Pomilio, Alicia Beatriz; Duchowicz, Pablo Román; Giraudo, Miguel Angel Domingo; Castro, Eduardo Alberto
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Experimental amino acid concentrations of blonde and black commercial beers, brewed in Argentina, as well as national malts were subjected for the first time to Quantitative Structure-Property Relationships (QSPRs). Thus, Dragon theoretical descriptors were derived for a set of optimised amino acid structures with the purpose of assessing QSPR models. We used the statistical Replacement Method for designing the best multi-parametric linear regression models, which included structural features selected from a pool containing 1497 constitutional-, topological-, geometrical-, and electronic-type molecular descriptors. In this work QSPR results were in good agreement with experimental amino acid profiles, thus demonstrating the predictive power of the designed QSPRs. QSPR-modelling was used to predict aminograms, and was also used to estimate non-available amino acid concentrations for these malts, and beers. The developed QSPR approach showed to be an useful tool for discriminating among blonde and dark beers, and malts. This is a new application of the QSPR theory to food, in particular to chemical biomarkers of malts and beers.
Fil: Pomilio, Alicia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay. Programa de Radicales Libres; Argentina
Fil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Giraudo, Miguel Angel Domingo. Universidad Nacional de Lanús; Argentina
Fil: Castro, Eduardo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Materia
Aminograms
Blonde And Black Beers
Malts
Multi-Variable Linear Regression
Quantitative Structure-Property Relationships
Replacement Method
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/67588
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/67588
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Amino acid profiles and quantitative structure-property relationships for malts and beersPomilio, Alicia BeatrizDuchowicz, Pablo RománGiraudo, Miguel Angel DomingoCastro, Eduardo AlbertoAminogramsBlonde And Black BeersMaltsMulti-Variable Linear RegressionQuantitative Structure-Property RelationshipsReplacement Methodhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Experimental amino acid concentrations of blonde and black commercial beers, brewed in Argentina, as well as national malts were subjected for the first time to Quantitative Structure-Property Relationships (QSPRs). Thus, Dragon theoretical descriptors were derived for a set of optimised amino acid structures with the purpose of assessing QSPR models. We used the statistical Replacement Method for designing the best multi-parametric linear regression models, which included structural features selected from a pool containing 1497 constitutional-, topological-, geometrical-, and electronic-type molecular descriptors. In this work QSPR results were in good agreement with experimental amino acid profiles, thus demonstrating the predictive power of the designed QSPRs. QSPR-modelling was used to predict aminograms, and was also used to estimate non-available amino acid concentrations for these malts, and beers. The developed QSPR approach showed to be an useful tool for discriminating among blonde and dark beers, and malts. This is a new application of the QSPR theory to food, in particular to chemical biomarkers of malts and beers.Fil: Pomilio, Alicia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay. Programa de Radicales Libres; ArgentinaFil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Giraudo, Miguel Angel Domingo. Universidad Nacional de Lanús; ArgentinaFil: Castro, Eduardo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaElsevier Science2010-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/67588Pomilio, Alicia Beatriz; Duchowicz, Pablo Román; Giraudo, Miguel Angel Domingo; Castro, Eduardo Alberto; Amino acid profiles and quantitative structure-property relationships for malts and beers; Elsevier Science; Food Research International; 43; 4; 5-2010; 965-9710963-9969CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.foodres.2010.01.006info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0963996910000244info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:09:03Zoai:ri.conicet.gov.ar:11336/67588instacron: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:34982025-10-22 11:09:03.935CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Amino acid profiles and quantitative structure-property relationships for malts and beers
title Amino acid profiles and quantitative structure-property relationships for malts and beers
spellingShingle Amino acid profiles and quantitative structure-property relationships for malts and beers
Pomilio, Alicia Beatriz
Aminograms
Blonde And Black Beers
Malts
Multi-Variable Linear Regression
Quantitative Structure-Property Relationships
Replacement Method
title_short Amino acid profiles and quantitative structure-property relationships for malts and beers
title_full Amino acid profiles and quantitative structure-property relationships for malts and beers
title_fullStr Amino acid profiles and quantitative structure-property relationships for malts and beers
title_full_unstemmed Amino acid profiles and quantitative structure-property relationships for malts and beers
title_sort Amino acid profiles and quantitative structure-property relationships for malts and beers
dc.creator.none.fl_str_mv Pomilio, Alicia Beatriz
Duchowicz, Pablo Román
Giraudo, Miguel Angel Domingo
Castro, Eduardo Alberto
author Pomilio, Alicia Beatriz
author_facet Pomilio, Alicia Beatriz
Duchowicz, Pablo Román
Giraudo, Miguel Angel Domingo
Castro, Eduardo Alberto
author_role author
author2 Duchowicz, Pablo Román
Giraudo, Miguel Angel Domingo
Castro, Eduardo Alberto
author2_role author
author
author
dc.subject.none.fl_str_mv Aminograms
Blonde And Black Beers
Malts
Multi-Variable Linear Regression
Quantitative Structure-Property Relationships
Replacement Method
topic Aminograms
Blonde And Black Beers
Malts
Multi-Variable Linear Regression
Quantitative Structure-Property Relationships
Replacement Method
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Experimental amino acid concentrations of blonde and black commercial beers, brewed in Argentina, as well as national malts were subjected for the first time to Quantitative Structure-Property Relationships (QSPRs). Thus, Dragon theoretical descriptors were derived for a set of optimised amino acid structures with the purpose of assessing QSPR models. We used the statistical Replacement Method for designing the best multi-parametric linear regression models, which included structural features selected from a pool containing 1497 constitutional-, topological-, geometrical-, and electronic-type molecular descriptors. In this work QSPR results were in good agreement with experimental amino acid profiles, thus demonstrating the predictive power of the designed QSPRs. QSPR-modelling was used to predict aminograms, and was also used to estimate non-available amino acid concentrations for these malts, and beers. The developed QSPR approach showed to be an useful tool for discriminating among blonde and dark beers, and malts. This is a new application of the QSPR theory to food, in particular to chemical biomarkers of malts and beers.
Fil: Pomilio, Alicia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay. Programa de Radicales Libres; Argentina
Fil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Giraudo, Miguel Angel Domingo. Universidad Nacional de Lanús; Argentina
Fil: Castro, Eduardo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
description Experimental amino acid concentrations of blonde and black commercial beers, brewed in Argentina, as well as national malts were subjected for the first time to Quantitative Structure-Property Relationships (QSPRs). Thus, Dragon theoretical descriptors were derived for a set of optimised amino acid structures with the purpose of assessing QSPR models. We used the statistical Replacement Method for designing the best multi-parametric linear regression models, which included structural features selected from a pool containing 1497 constitutional-, topological-, geometrical-, and electronic-type molecular descriptors. In this work QSPR results were in good agreement with experimental amino acid profiles, thus demonstrating the predictive power of the designed QSPRs. QSPR-modelling was used to predict aminograms, and was also used to estimate non-available amino acid concentrations for these malts, and beers. The developed QSPR approach showed to be an useful tool for discriminating among blonde and dark beers, and malts. This is a new application of the QSPR theory to food, in particular to chemical biomarkers of malts and beers.
publishDate 2010
dc.date.none.fl_str_mv 2010-05
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/11336/67588
Pomilio, Alicia Beatriz; Duchowicz, Pablo Román; Giraudo, Miguel Angel Domingo; Castro, Eduardo Alberto; Amino acid profiles and quantitative structure-property relationships for malts and beers; Elsevier Science; Food Research International; 43; 4; 5-2010; 965-971
0963-9969
CONICET Digital
CONICET
url http://hdl.handle.net/11336/67588
identifier_str_mv Pomilio, Alicia Beatriz; Duchowicz, Pablo Román; Giraudo, Miguel Angel Domingo; Castro, Eduardo Alberto; Amino acid profiles and quantitative structure-property relationships for malts and beers; Elsevier Science; Food Research International; 43; 4; 5-2010; 965-971
0963-9969
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.foodres.2010.01.006
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0963996910000244
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
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 12.982451

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