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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/67588
Ver los metadatos del registro completo
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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 Técnicas2025-09-29T09:40:27Zoai: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:34982025-09-29 09:40:27.678CONICET 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 |
13.070432 |