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

A. B. POMILIO; P. R. DUCHOWICZ; M. A. GIRAUDO; E. A. CASTRO

FOOD RESEARCH INTERNATIONAL

ELSEVIER SCIENCE BV

Lugar: Ottawa, Ontario; Año: 2010 vol. 43 p. 965 - 971

0963-9969

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.