title: Amino acid profiles and quantitative structure-property relationship models as markers for Merlot and Torrontés wines.
abstract: 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.
authors.affiliation: Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas INIFTA (Universidad Nacional de La Plata, CCT La Plata-CONICET), Diag. 113 y 64, C.C. 16, Suc. 4, B1900 La Plata, Argentina. pabloducho@gmail.com
authors.forename: Pablo R
authors.initials: PR
authors.lastname: Duchowicz
authors.forename: Miguel A
authors.initials: MA
authors.lastname: Giraudo
authors.forename: Eduardo A
authors.initials: EA
authors.lastname: Castro
authors.forename: Alicia B
authors.initials: AB
authors.lastname: Pomilio
mesh_terms: D000596:Amino Acids / Q000737:chemistry*; D015415:Biomarkers / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship; D014920:Wine / Q000032:analysis* / Q000145:classification
chemical_list: D000596:Amino Acids; D015415:Biomarkers