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QSPR analyses for aminograms in food: Citrus juices and concentrates

Abstract:

Dragon theoretical descriptors were derived for a set of optimised amino acid structures, with the purpose of establishing quantitative structure-property relationship (QSPR) models to pbkp_redict aminograms for 100% natural fresh juices and concentrates of Navel and Valencia oranges, and Eureka lemon. We used the statistical replacement method technique for designing the best multi-parametric linear regression models, which included structural features selected from a pool containing 1497 constitutional, topological, geometrical, or electronic types of molecular descriptors. The pbkp_rediction results achieved in this work were in most cases in good agreement with experimental amino acid profiles obtained in our laboratories by a validated HPLC procedure, thus demonstrating the pbkp_redictive power of the designed QSPR. The developed approach is of practical value, especially when it is not possible to assign the analyte concentration with an accurate degree of certainty. © 2010 Elsevier Ltd.