Abstract:

Based on the structural characteristics of bonding atom and the connectivity with the adjacent atoms, an approved atomic valence δi was proposed. Furthermore, on the basis of adjacency matrix, a novel connectivity index mJ was constructed from δi . With 0J, 1J and electrotopological state index (En), quantitative structure-retention relationships (QSRR) between structure and retention time of 51 volatile components of natural hawthorn perfume were studied. The best QSRR model was constructed, and the estimated values were in good agreement with the observed. Jackknifed method and cross-validation procedure indicated that the model possessed good predictability and robustness.

Key words: nature hawthorn, valance connectivity index, electrotopological state index, QSRR