Abstract:
In order to study the quantitative structure-retention relationship (QSRR) between the chromatography retention index and the molecular structure of aroma components of the juniper berry oil, the electrotopological state index and molecular connectivity index of 65 aroma components of juniper berry oil were calculated based on the molecular adjacency characteristic and topological theory. Thus, eight structural parameters (
1X,
5Xc,
E1,
E2,
E3,
E5,
E6 and
E8) of the aroma components of juniper berry oil were consequently taken as structure descriptors and correlated with their chromatographic retention indices, so as to develop the relevant quantitative structure-retention relationship model. Using the eight structural parameters as input layer unit neuron of the neural network, a model, whose network structure was 8∶4∶1, was constructed and it turned to have good predictability. The total correlation coefficient
rt was 0.997 2. The average relative error between the data in literature and the predicted values was 0.88%. The results showed that there was good nonlinear relationship between the chromatography retention index and the eight structural parameters. The results of this paper provided the theoretical basis for the development and application of juniper berry oil in the drug and food.