关键词: 色谱保留时间, 挥发性有机物, 人工神经网络, 分子结构参数, 定量结构-保留相关

Abstract: In order to study the quantitative structure-retention relationship (QSRR) between the chromatographic retention times and molecular structures of volatile organic compounds in drinking water, the molecular connectivity index, shape index, electrotopological state index and electrical distance vector of 56 volatile organic compounds were calculated based on their molecular structures and conjugation matrix. Further, the QSRRs between the retention times (tR) and seven structural parameters (0X, 1X, 2X, 3X, K1, E43 and M91) of these volatile organic compounds were developed. Using the structural parameters as the input variables of artificial neural network, satisfying QSRR models whose network structure was 7:4:1 were constructed by the back-propagation neural network (BNN) method. The total correlation coefficient rT was 0.999 1. The average relative error between the experimental and the predicted values (tR) was 2.17%, indicating good agreement. These results showed that there was a good non-linear relationship between the retention times and the seven structural parameters. This research would be helpful to quickly test the impact of water quality on the environment.

Key words: chromatographic retention time, volatile organic compounds, artificial neural network, molecular structure parameter, quantitative structure-retention relationship