红葡萄酒香气成分色谱保留时间模拟

Chromatographic Retention Times Simulation for Aroma Components of Cabernet Sauvignon Wine

采用化合物非氢原子固有特征值和非氢原子之间的电性作用为结构描述符,对红葡萄酒香气成分中的65个化合物进行了结构表征。通过多元线性回归(MLR)和逐步回归(SMR)方法建立了该类化合物结构-色谱保留时间关系(QSRR)模型。模型的复相关系数(R)为0.907,标准偏差(SD)为4.507。用留一法(LOO)交互检验对模型进行了评价,得到的复相关系数(RCV)为0.849,标准偏差(SDCV)为5.656。结果表明,采用的分子结构描述符能够较好地表现该类化合物结构特征,所建模型具有较好的预测能力和稳定性。

Structures of 65 compounds from aroma components of Cabernet sauvignon wine were characterized by molecular descriptors of non-hydrogen atoms＇ characteristic values and electronegativity interactions.Through multiple linear regression（MLR）and stepwise regression（SMR）methods,a structure-retention time relationship（QSRR）model was established.The multiple correlation coefficient（R）of the model was 0.907,and the standard deviation（SD）was 4.507.Leave-one（LOO）cross-validation was used to evaluate the model.The multiple correlation coefficient（RCV）was 0.849,and the standard deviation（SDCV）was 5.656.The results showed that the molecular structural characterization was well simulatad by molecular descriptors used in this paper with favorable predictive ability and stability.