Abstract:

Quantitative structure-retention relationships (QSRR) analysis was employed to study the relationship between the structures of aroma compounds of blackberry wine and their corresponding retention time in gas chromatography. A multiple linear regression model was established that collated the retention time of 36 aroma compounds of blackberry wine to their quantitative indices, i.e., the molecular connectivity indexes (mχ) and electro topological state indexes (En). The regression equations were proposed and the correlation coefficient was 0.9904. The stability and prediction ability of the model was tested by the Jackknifed cross validation with good results(R＞0.99). Hereby QSRR could be an ideal method for studying the properties of aroma compounds in blackberry wine.

Key words: blackberry wine, topological index, retention time, aroma compounds, quantitative structure-retention