南京盐水鸭挥发性风味成分的定量结构-保留相关性

为能得到预测风味化合物保留指数的模型，采用定量结构- 保留相关性(OSRR)方法研究盐水鸭风味化合物的分子结构与其卡瓦茨保留指数(KI)之间的关系，计算得到的拓扑指数(分子形状指数和电性拓扑态指数)与风味化合物的保留指数回归分析，对53 个含氧类化合物、24 个烃类化合物、21 个萜烷及含其他杂原子类化合物建立模型的相关系数分别为0.981、0.992 和0.941，均属于显著性相关，利用前2 个方程计算得到的含氧类化合物、烃类化合物的估算值与实验值基本吻合。对3 个预测模型进行留一法稳定性检验，得到的相关系数检验值基本在控制范围内，总体稳定性良好，表明本法对盐水鸭风味化合物的性质研究较为理想。

Quantitative Structure-Retention Relationship Analysis on Volatile Flavor Compounds of Nanjing Water Boiled Salted Duck

In order to establish a model to predict the retention index of volatile flavor compounds in Nanjing water boiled salted duck, quantitative structure-retention relationship (QSRR) analysis was employed to analyze the relationship between Kovats retention index (KI) of volatile flavor compositions and their molecular structures, quantified as the molecular shape indices (mK) and electro topological state indexes (En) calculated by self-compiled program. Regression models were established on the data of 53 oxygen containing compounds, 24 hydrocarbons, 21 terpenes and heteroatom compounds, with their correlation coefficient 0.981, 0.992 and 0.941, respectively. The predicted retention index of oxygen containing compounds and hydrocarbons were in accord with the experimental ones. The three predictive models were tested using leave-one-out cross-validation method, and showed good stability and correlation coefficient. These results indicated that QSRR method could be employed to study the properties of volatile flavor compositions in Nanjing water boiled salted duck.