Amino acid profiles and quantitative structure-property relationship models as markers for Merlot and Torrontés wines

Autores
Duchowicz, Pablo Román; Giraudo, Miguel Angel Domingo; Castro, Eduardo Alberto; Pomilio, Alicia Beatriz
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Quantitative structure–property relationships (QSPRs) were applied to the aminograms obtained by HPLC in our laboratories for Torrontés and Merlot wines. Dragon theoretical descriptors were derived for a set of optimized amino acid structures with the purpose of establishing QSPR models. The statistical Replacement Method was used for designing the best multi-parametric linear regression models, which included structural features selected from a pool containing 1497 constitutional, topological, geometrical or electronic molecular descriptors. Predicted QSPR results were in good agreement with experimental amino acid profiles. The developed QSPR approach showed to be of practical value for distinguishing each wine varietal, and for calculating experimentally non-available amino acid concentrations of Torrontés and Merlot wines. It was also useful for assessing wine authenticity; the models were especially suitable for Merlot and Torrontés wines.
Fil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Fil: Giraudo, Miguel Angel Domingo. Universidad Nacional de Lanus; Argentina
Fil: Castro, Eduardo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Fil: Pomilio, Alicia Beatriz. Universidad de Buenos Aires. Facultad de Farmacia y Bioquímica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay. Instituto de Bioquímica y Medicina Molecular; Argentina
Materia
Wines
Qspr Theory
Aminogram
Molecular Descriptor
Replacement Methods
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
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oai:ri.conicet.gov.ar:11336/5327
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Amino acid profiles and quantitative structure-property relationship models as markers for Merlot and Torrontés winesDuchowicz, Pablo RománGiraudo, Miguel Angel DomingoCastro, Eduardo AlbertoPomilio, Alicia BeatrizWinesQspr TheoryAminogramMolecular DescriptorReplacement Methodshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1https://purl.org/becyt/ford/2.11https://purl.org/becyt/ford/2Quantitative structure–property relationships (QSPRs) were applied to the aminograms obtained by HPLC in our laboratories for Torrontés and Merlot wines. Dragon theoretical descriptors were derived for a set of optimized amino acid structures with the purpose of establishing QSPR models. The statistical Replacement Method was used for designing the best multi-parametric linear regression models, which included structural features selected from a pool containing 1497 constitutional, topological, geometrical or electronic molecular descriptors. Predicted QSPR results were in good agreement with experimental amino acid profiles. The developed QSPR approach showed to be of practical value for distinguishing each wine varietal, and for calculating experimentally non-available amino acid concentrations of Torrontés and Merlot wines. It was also useful for assessing wine authenticity; the models were especially suitable for Merlot and Torrontés wines.Fil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; ArgentinaFil: Giraudo, Miguel Angel Domingo. Universidad Nacional de Lanus; ArgentinaFil: Castro, Eduardo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; ArgentinaFil: Pomilio, Alicia Beatriz. Universidad de Buenos Aires. Facultad de Farmacia y Bioquímica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay. Instituto de Bioquímica y Medicina Molecular; ArgentinaElsevier2013-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/5327Duchowicz, Pablo Román; Giraudo, Miguel Angel Domingo; Castro, Eduardo Alberto; Pomilio, Alicia Beatriz; Amino acid profiles and quantitative structure-property relationship models as markers for Merlot and Torrontés wines; Elsevier; Food Chemistry; 140; 1-2; 5-2013; 210-2160308-8146enginfo:eu-repo/semantics/altIdentifier/pmid/23578635info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0308814613002240info:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/doi/10.1016/j.foodchem.2013.02.064info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:25:25Zoai:ri.conicet.gov.ar:11336/5327instacron: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 10:25:25.771CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Amino acid profiles and quantitative structure-property relationship models as markers for Merlot and Torrontés wines
title Amino acid profiles and quantitative structure-property relationship models as markers for Merlot and Torrontés wines
spellingShingle Amino acid profiles and quantitative structure-property relationship models as markers for Merlot and Torrontés wines
Duchowicz, Pablo Román
Wines
Qspr Theory
Aminogram
Molecular Descriptor
Replacement Methods
title_short Amino acid profiles and quantitative structure-property relationship models as markers for Merlot and Torrontés wines
title_full Amino acid profiles and quantitative structure-property relationship models as markers for Merlot and Torrontés wines
title_fullStr Amino acid profiles and quantitative structure-property relationship models as markers for Merlot and Torrontés wines
title_full_unstemmed Amino acid profiles and quantitative structure-property relationship models as markers for Merlot and Torrontés wines
title_sort Amino acid profiles and quantitative structure-property relationship models as markers for Merlot and Torrontés wines
dc.creator.none.fl_str_mv Duchowicz, Pablo Román
Giraudo, Miguel Angel Domingo
Castro, Eduardo Alberto
Pomilio, Alicia Beatriz
author Duchowicz, Pablo Román
author_facet Duchowicz, Pablo Román
Giraudo, Miguel Angel Domingo
Castro, Eduardo Alberto
Pomilio, Alicia Beatriz
author_role author
author2 Giraudo, Miguel Angel Domingo
Castro, Eduardo Alberto
Pomilio, Alicia Beatriz
author2_role author
author
author
dc.subject.none.fl_str_mv Wines
Qspr Theory
Aminogram
Molecular Descriptor
Replacement Methods
topic Wines
Qspr Theory
Aminogram
Molecular Descriptor
Replacement Methods
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
https://purl.org/becyt/ford/2.11
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv Quantitative structure–property relationships (QSPRs) were applied to the aminograms obtained by HPLC in our laboratories for Torrontés and Merlot wines. Dragon theoretical descriptors were derived for a set of optimized amino acid structures with the purpose of establishing QSPR models. The statistical Replacement Method was used for designing the best multi-parametric linear regression models, which included structural features selected from a pool containing 1497 constitutional, topological, geometrical or electronic molecular descriptors. Predicted QSPR results were in good agreement with experimental amino acid profiles. The developed QSPR approach showed to be of practical value for distinguishing each wine varietal, and for calculating experimentally non-available amino acid concentrations of Torrontés and Merlot wines. It was also useful for assessing wine authenticity; the models were especially suitable for Merlot and Torrontés wines.
Fil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Fil: Giraudo, Miguel Angel Domingo. Universidad Nacional de Lanus; Argentina
Fil: Castro, Eduardo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Fil: Pomilio, Alicia Beatriz. Universidad de Buenos Aires. Facultad de Farmacia y Bioquímica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay. Instituto de Bioquímica y Medicina Molecular; Argentina
description Quantitative structure–property relationships (QSPRs) were applied to the aminograms obtained by HPLC in our laboratories for Torrontés and Merlot wines. Dragon theoretical descriptors were derived for a set of optimized amino acid structures with the purpose of establishing QSPR models. The statistical Replacement Method was used for designing the best multi-parametric linear regression models, which included structural features selected from a pool containing 1497 constitutional, topological, geometrical or electronic molecular descriptors. Predicted QSPR results were in good agreement with experimental amino acid profiles. The developed QSPR approach showed to be of practical value for distinguishing each wine varietal, and for calculating experimentally non-available amino acid concentrations of Torrontés and Merlot wines. It was also useful for assessing wine authenticity; the models were especially suitable for Merlot and Torrontés wines.
publishDate 2013
dc.date.none.fl_str_mv 2013-05
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/11336/5327
Duchowicz, Pablo Román; Giraudo, Miguel Angel Domingo; Castro, Eduardo Alberto; Pomilio, Alicia Beatriz; Amino acid profiles and quantitative structure-property relationship models as markers for Merlot and Torrontés wines; Elsevier; Food Chemistry; 140; 1-2; 5-2013; 210-216
0308-8146
url http://hdl.handle.net/11336/5327
identifier_str_mv Duchowicz, Pablo Román; Giraudo, Miguel Angel Domingo; Castro, Eduardo Alberto; Pomilio, Alicia Beatriz; Amino acid profiles and quantitative structure-property relationship models as markers for Merlot and Torrontés wines; Elsevier; Food Chemistry; 140; 1-2; 5-2013; 210-216
0308-8146
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/pmid/23578635
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0308814613002240
info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.foodchem.2013.02.064
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
publisher.none.fl_str_mv Elsevier
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

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