柚子皮香精油挥发性成分的保留相关性研究

QSRR Study on Volatile Components of Essential Oil from Pomelo Peel

为研究柚子皮香精油挥发性组分的保留性质和香气特征,利用拓扑指数建立了能估算和预测香精油挥发性组分保留指数的定量结构-保留相关性模型,经逐步回归筛选变量后,所建多元线性回归方程相关系数(r)为0.940,估算的平均相对误差为3.53%。用多元回归方法构建的对香精油挥发性组分香气值进行估算的定量结构-性质相关模型,相关系数能达到0.702,结果表明,它们之间有较好的线性关系,模型能较好地解释香精油挥发性组分保留指数和香气值性质的递变规律。

In order to study retention index and aromatic characteristics of volatile components in essential oil from pomelo peel, a quantitative structure-retention relationship （QSRR） model using topological index was developed to predict gas chro-matographic retention index （RI） of volatile components in essential oil. A correlation coefficient （r） was obtained to be 0.940 with an average error of 3.53% through a stepwise selection of variables and multiple linear regression method. However, the correlation coefficient was obtained to be 0.702 through QSPR model based on multiple regressions. These results indicate that the aromatic values exhibit a good linear relationship with RI using QSRR model, which can provide a better elucidation for a gradation rule for the properties of the volatile components in essential oil.