烯烃气相色谱保留指数的预测  

Prediction of the Chromatographic Retention Indices of Alkene

作　　者：杜文[1] 张生万[1] 寇建仁[1] 乔华[1] 李美萍[1] 杨李[1] 

机构地区：[1]山西大学化学化工学院,山西太原030006

出　　处：《山西大学学报（自然科学版）》2007年第1期79-82,共4页Journal of Shanxi University(Natural Science Edition)

基　　金：山西省科委攻关项目(2006031204);山西省中青年拨尖人才基金(04)

摘　　要：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.The relation of the chromatographic double bond atomic hybridization state index（ retention indices （RI） of alkene to topological index （^mQ）, DHSI）,polarizability effect index of branched ble bond atomic（PBD） ,immobile liquid polarity values（CP） and column temperature（T）at chain to dou different tem peratures 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：R^I = - 58. 138 ＋ 57. 746^0Q - 8. 2591Q＋0. 120T ＋0. 807CP ＋ 36. 460PBD ＋ 7. 919DHSI （R = 1. 998 9） The model was tested through cross-validation by the leave-one-out procedure （LOO） and the satisfactory results were obtained （Rcv=O. 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.

关 键 词：气相色谱保留指数 烯烃 拓扑指数 固定液极性值 柱温 

分 类 号：O657[理学—分析化学]