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Quantitative Structure-Property Relationship (QSPR) Studies of Alcoholic and Nonalcoholic Beverages, Including Wines, Beers, and Citrus Juices

Abstract:

Amino acid concentrations of alcoholic and nonalcoholic beverages from Argentina were established by a validated high-performance liquid chromatography (HPLC) analysis with derivatization. Merlot and Torrontés wines as well as blonde and black home-brewed commercial beers, and malts were selected as alcoholic beverages, while 100% natural fresh citrus juices and concentrates of Navel and Valencia oranges, and Eureka lemon were selected as nonalcoholic beverages. Subsequently, quantitative structure-property relationship (QSPR) studies were carried out. The aim of the whole study was to obtain a model for each beverage for distinguishing each wine varietal, juice and beer types, and for calculating experimentally nonavailable amino acid concentrations. Dragon theoretical descriptors were obtained from the optimized amino acid structures of the aminograms for assessing a QSPR model for each beverage. The statistical replacement method was used for designing the best multiparametric linear regression models, which included structural features selected from a pool containing 1497 constitutional, topological, geometrical, or electronic types of molecular descriptors. The results revealed a good agreement with experimental amino acid concentrations. The acquired models showed to be useful for assessing food authentication and typification, being especially suitable for discriminating among various sorts of beverages.