食品香味化合物香味强度的构效关系

QSAR Study on the Flavor Intensity of Flavor Compositions in Foods by Electronegativity Distance Vector and Quantum Chemical Parameters

摘要: 基于电性距离矢量(M_k)、量化参数(Q_i)及最佳变量子集回归建立了12种食品香味分子的4类克拉克值(C)的三元数学模型,这些模型均通过V_IF及F检验,具有良好的稳健性.结果表明,分子内的—CH₃、—CH、—OH、—O—等基团及分子的E_homo、ΔE对食品香味化合物的克拉克值具有很大影响。

Abstract: Based on the revision of the electronegativity distance vector(M_k),the quantum chemical parameters(Q_i),and the leaps-and-bounds regression,three-parameter mathematics models with four types crockors of twelve flavor molecules in food have been built.These models are robust after they are verified by using V_IF test and F test.Results show that the functional groups,such as —CH₃,—CH,—OH and —O—,and E_homo,ΔE of a molecule produce great influence on the crockors of the flavor compounds.