烯烃气相色谱保留指数的预测

通过对部分烯烃在不同固定相不同柱温下的1031个样本集的气相色谱保留指数值(RI)与其部分参数关系的研究,发现RI与拓扑指数(mQ)、双键原子杂化状态指数(DHSI)、支链对双键的极化效应指数(PBD)、固定液极性值(CP)及柱温(T)的关系可表示为:^RI=-58.138 57.7460Q-8.2591Q 0.120T 0.807CP 36.460PBD 7.919DHSI(R=0.9989)继以留一法(Leave-one-out,LOO)进行交互检验,相关系数RCV=0.9977,说明所建模型具有良好的稳定性和预测能力,较好地揭示了烯烃类化合物气相色谱保留指数RI随固定相极性、柱温的改变而变化的规律.

Prediction of the Chromatographic Retention Indices of Alkene

The relation of the chromatographic retention indices (RI) of alkene to topological index(mQ),double bond atomic hybridization state index(DHSI),polarizability effect index of branched chain to double bond atomic(PBD),immobile liquid polarity values(CP) and column temperature(T)at different temperatures on different stationary phases was studied.It was found that mQ,DHSI,BDP,CP and T had high correlativity with RI,the equation can be expressed as follows:RI^=-58.138 57.7460Q-8.2591Q 0.120T 0.807CP 36.460PBD 7.919DHSI(R=0.998 9)The model was tested through cross-validation by the leave-one-out procedure(LOO) and the satisfactory results were obtained(RCV=0.997 7).This model can better elucidate the change rule of the gas chromatographic retention indices for alkene.It was demonstrated that the quantitative structure retention relationship(QSRR) models had good stability and predictability.