Abstract:

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.

Key words: topological index, retention index, volatile flavor compounds, nanjing water boiled salted duck, quantitative structure-retention relationship