Abstract:

Based on the chemical topological theory, Kier’s molecular valence connectivity index (mXtv) and Hall’s electrotopological state index (En) of 53 aromatic components in red raspberry wine were calculated. A model corresponding to quantitative structure-retention relationship (QSRR) of retention time (tR) of 53 aromatic compounds with mXtv and En were deduced by Leaps-and-Bounds regression. A satisfactory relationship was expressed to be tR = －1.943 + 5.643X4－ 4.571X5 + 0.518E6 + 0.819E7 + 0.280E13 + 0.383E16 with a coefficient (R) of 0.959. This model exhibited excellent stability and predictability evaluated by Jackknife method and cross-validation procedure. The regression results indicated that the electro-topological state index and molecular connectivity index could characterize molecular structures and demonstrate the essential affecting factors of tR of aromatic components in red raspberry wine.

Key words: red raspberry wine, aromatic component, molecular valence connectivity index, electro-topological state index, QSRR