摘要
研究猕猴桃果酒中香气成分的构效关系,在分子拓扑理论的基础上,利用分子图形学技术获得了连接性指数mL,并应用AM1法得到了41种香气成分的优势构象,利用程序获得Kier指数、E-State指数和MEDV指数,基于多元回归获得了对猕猴桃果酒香气成分的保留时间(RT)作出精确估算的定量结构-保留相关关系,得到多元回归方程,相关系数达到0.947。对猕猴桃果酒香气成分保留时间的计算结果表明,计算值与实验值的一致性令人满意。
The structure-activity relationship of flavoring compositions of kiwi fruit wine was studied. The connectivity index mL was obtained by use of molecular graphics techniques based on molecular topological theory. Then the preferential conformation of 41 kinds of flavoring compositions were obtained by AM I method, and Kier index, E-State index and MEDV index were obtained by programs. Then based on multiple regression, the retention time of flavoring compositions of kiwi fruit wine were obtained to make accurate estimate of the quantitative structure-retention relationship and multiple regression equation was finally obtained （the coefficient was 0.947）. The calculating results of the retention time of the flavoring compositions of kiwi fruit wine showed that the calculated data were in good agreement with the experimental data.
出处
《酿酒科技》
2010年第3期24-26,30,共4页
Liquor-Making Science & Technology
基金
江苏省青蓝工程科研基金项目(QL20072)
江苏省高校自然科学研究项目(09KJD150012)
徐州市科技计划研究项目(XM08C015)
徐州工程学院培育项目(XKY2008312)
关键词
猕猴桃果酒
拓扑指数
保留时间
香气成分
定量结构-保留相关性
kiwi fruit wine
topological index
retention time
flavoring compositions
quantitative structure-retention relationship
