黑莓果酒香气成分的定量结构- 保留相关性

研究黑莓果酒中香气成分的构效关系。采用定量结构- 保留相关性方法研究黑莓果酒香气成分的分子结构与其保留时间之间的关系，使用程序计算得到的分子连接性指数和电性拓扑态指数与香气成分的保留时间回归分析，基于多元回归获得了对黑莓果酒香气成分的保留时间(tR)作出估算的保留相关关系得到多元回归方程，相关系数达到0.9904。利用Jackknifed 法检验模型的稳定性和预测能力，检验的相关系数均在0.99 以上，结果表明本法对黑莓果酒香气成分的性质研究较为理想。

Quantitative Structure-Retention Relationships Analysis on Aroma Compounds of Blackberry Wine

Quantitative structure-retention relationships (QSRR) analysis was employed to study the relationship between the structures of aroma compounds of blackberry wine and their corresponding retention time in gas chromatography. A multiple linear regression model was established that collated the retention time of 36 aroma compounds of blackberry wine to their quantitative indices, i.e., the molecular connectivity indexes (mχ) and electro topological state indexes (En). The regression equations were proposed and the correlation coefficient was 0.9904. The stability and prediction ability of the model was tested by the Jackknifed cross validation with good results(R＞0.99). Hereby QSRR could be an ideal method for studying the properties of aroma compounds in blackberry wine.