Structural Characterization of Some Components from Essential Oil of Natural Hawthorn Perfume and Estimation and Prediction of Their Retention Times

FOOD SCIENCE ›› 2008, Vol. 29 ›› Issue (3): 74-83.

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Structural Characterization of Some Components from Essential Oil of Natural Hawthorn Perfume and Estimation and Prediction of Their Retention Times

LIAO Li-Min, MEI Hu, LI Jian-Feng, SHU Mao, ZHU Wan-Ping, YANG Juan, LI Zhi-Liang

1.College of Chemistry and Chemical Engineering /College of Life Science and Biological Engineering, Chongqing University, Chongqing 400044, China;2. Department of Chemistry and Life Science, Neijiang Teachers College, Neijiang 641112, China

Online:2008-03-15 Published:2011-08-24

Abstract

Abstract: Quantitative structure-retention relationship (QSRR) studies of the retention time of 51components of natural hawthorn perfume were performed by molecular electronegativity-distancevector (MEDV). Through multiple linear regression (MLR), the correlation coefficient 0.977 was obtained. 5 varialbles were selected to build the model through the method of stepwise multiple regression (SMR), the correlation coefficient of which 0.950. Then the model was evaluated by performing the cross validation with the leave-one-out (LOO) procedure, and RCV obtained was 0.924. So it can be concluded that the stability and predictability of the model is good.

Key words: natural hawthorn perfume, molecular electronegativity-distance vector (MEDV), descriptor, quantitative structure-retention relationship

LIAO Li-Min, MEI Hu, LI Jian-Feng, SHU Mao, ZHU Wan-Ping, YANG Juan, LI Zhi-Liang. Structural Characterization of Some Components from Essential Oil of Natural Hawthorn Perfume and Estimation and Prediction of Their Retention Times[J]. FOOD SCIENCE, 2008, 29(3): 74-83 https://doi.org/

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Structural Characterization of Some Components from Essential Oil of Natural Hawthorn Perfume and Estimation and Prediction of Their Retention Times

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