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

Abstract:

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 pbkp_redictive power of the designed QSPRs. QSPR-modelling was used to pbkp_redict 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. © 2010 Elsevier Ltd. All rights reserved.