QSRR Study on GC Retention Time of Volatile Components from Hawthorn Perfume
Hawthorn fruit is highly valuable to be used as functional nutraceutical food and traditional medicine. To better explore the main components of hawthorn perfume, it is important to develop the study of predicting GC retention time of volatile components. In this paper, quantitative structure-retention relationship (QSRR) study had been carried out. The obtained models have good predictive ability and are of high statistical significance. The results show that log P and the most positive partial charge on non-hydrogen atom (q+) descriptors play important roles in determining component’s GC retention time. The retention time on the Ultra column increases with lipophilicity of volatile components. The more positive the q+ in analyte, the longer the GC retention time is.
Zhong Cao, Yinghe He, Lixian Sun and Xueqiang Cao
L. P. Cheng et al., "QSRR Study on GC Retention Time of Volatile Components from Hawthorn Perfume", Advanced Materials Research, Vols. 236-238, pp. 2815-2819, 2011