关键词: 白柠檬, 香气成分, 气相色谱保留指数, 氢谱指数, 定量结构- 性质相关性(QSPR)

Abstract:

In order to study characteristic flavor compounds in essential oil of the lime, atomic characteristic value δi of aroma compounds in essential oil were defined, amended and calculated by the technique of molecule graphics to acquire hydrogen line index mH. QSPR for estimating chromatographic retain index (RI)and aroma value(Uo) of aroma compounds were achieved based on multiple regression and the curve fitted equations were proposed. The correlation coefficient in the multiple linear regression were 0.949 and 0.847 with relatively average error of 3.55% for estimating RI. The results indicate that MCI is linearly related to RI and Uo，and these models were able to elucidate the change rule of these property for the aroma compounds in essential oil. In order to test the stability and prediction ability of the model，the jackknifed cross validation was also performed good results (R＞ 0.94)were obtained.

Key words: lime, aroma compounds, gas chromatography retention index, hydrogen line index, quantitative structure- property relationship(QSPR)