分子电性作用矢量法定量预测单质子化肽段离子迁移谱碰撞截面  

Novel Molecular Electronegativity Interaction Vector and Its Application in Quantitative Prediction for Collision Cross Section of Ion Mobility Spectrometry of Singly Protonated Peptides

作　　者：周鹏[1] 田菲菲[1] 王娇娜[1] 李志良[1] 

机构地区：[1]重庆大学化学化工学院

出　　处：《分析化学》2006年第6期778-782,共5页Chinese Journal of Analytical Chemistry

基　　金：化学生物传感与计量学国家重点实验室基金(No.05-12-1);国家"春晖计划"教育部启动基金(No.99-4-4+37);重庆大学创新基金(No.03-5-6)资助项目

摘　　要：基于分子二维图形特征得到了一种新的结构参数化方法:分子电性作用矢量(MEIV)。将其应用于113个单质子化肽段样本集的结构表征及离子迁移谱碰撞截面模拟和预测当中,通过严格检验所得到3个回归模型的复相关系数Rcum及交叉验证Q分别为:0.984、0.981、0.980和0.979、0.979、0.978。结果表明MEIV对有机分子结构及其性质具有良好的表达和预测能力。Based on two dimensional topologic characterization, a new method called the molecular electronegativity interaction vector （MEIV） is proposed to describe the structural characterization of molecule. By applying the descriptor, we successfully simulate and predict the ion mobility spectrometry collision cross sections of 113 singly protonated peptides. The three models are built up strictly with both the cumulative multiple correlation coefficient R leave-one-out cross-validation Q are 0. 983, 0. 981, 0. 980 and 0. 979, 0. 979, 0. 978 ; respectively. From these results, it is suggested that MEIV is an excellent vectorial descriptor with high property correlation and good structural selectivity.

关 键 词：分子电性作用矢量 离子迁移谱 碰撞截面 定量构谱关系 

分 类 号：O629.72[理学—有机化学]