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Position: Home > Articles > Quantitative Structure-Retention Relationship Studies for Predicting GC-MS Retention Times of Aroma Compounds in Kuerle Fragrant Pear Wine FOOD SCIENCE 2011,32 (2) 218-221

香梨酒香气成分保留时间的定量构效关系研究

作  者：
堵锡华
单  位：
徐州工程学院化学化工学院
关键词：
拓扑指数;库尔勒香梨酒;保留时间;香气成分;定量结构-保留相关性
摘  要：
为研究库尔勒香梨果酒中香气成分的构效关系,根据分子的成键价态及拓扑环境,通过程序计算了54种香气成分的分子连接性指数和分子形状属性(Kappa)指数,在拓扑理论基础上,采用多元线性回归方法,得到对库尔勒香梨果酒香气成分的保留时间作出精确估算的定量结构-保留相关的多元回归方程,相关系数达到了0.952,用Jackknife法检验了模型的稳健性及预测能力,Jackknife检验的相关系数为0.946～0.956之间。本法应用于香梨果酒香气成分性质的研究令人满意。
译  名：
Quantitative Structure-Retention Relationship Studies for Predicting GC-MS Retention Times of Aroma Compounds in Kuerle Fragrant Pear Wine
作  者：
DU Xi-hua(School of Chemistry and Chemical Engineering,Xuzhou Institute of Technology,Xuzhou 221008,China)
关键词：
topological index;Kuerle fragrant pear wine;retention time;aroma compounds;quantitative structure-retention relationship(QSRR)
摘  要：
This paper presents a predictive model for the retention times of aroma compounds in Kuerle fragrant pear wine on gas chromatography-mass spectrometry(GC-MS)based on quantitative structure-retention relationship(QSRR)analysis.Some of the molecular connectivity indexes and Kappa shape indexes of 54 aroma compounds in Kuerle fragrant wine were calculated by program according to molecular bonding valence state and topological environment,and were related with the retention times of these compounds on GC-MS through multiple linear regression based on the molecular topological theory to obtain the regression equation describing retention time/molecular connectivity and Kappa shape indexes relationship,which exhibited a correlation coefficient of 0.952.The robustness and predictive ability of the regression model was validated by jackknife method,and the results showed that the correlation coefficient was between 0.946 and 0.956.

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