单质子化蛋白质肽段结构表达及其离子迁移谱碰撞截面定量预测

Molecular Structural Characteristics of Singly Protonated Peptides for Proteins and Quantitative Prediction of Collision Cross Section for Ion Mobility Spectrometry

基于分子二维图形特征提出一种新型结构参数化方法:分子电性作用矢量(MEI);应用于考察107个单质子化肽段样本集结构表征及离子迁移谱碰撞截面模拟和预测及严格检验,所得3个模型回归建模及留一法交叉验证复相关系数(R和Q)分别为:R=Rcu=0.983,0.981,0.980和Q=Rcv=0.979,0.979,0.978。MEI对复杂有机分子结构表达准确且性质预测良好。

Molecular structural characteristics of singly protonated peptides for proteins are primarily investigated to perform quantitative prediction of collision cross section for ion mobility spectrometry. Based on two-dimensional topological characterization, a novel description vector called molecular electronegativity interaction vector （MEI） is proposed to express the structural characterization of molecule. Estimation and prediction of collision cross section for ion mobility spectrometry （IMS） of 107 singly protonated peptides for proteins were successfully done through MEI description vector. A good model is strictly established by multiple linear regression （MLR） with both cumulative multiple correlation coefficient Rcum and leave-one-out cross-validation QLOO are 0. 983 and 0. 979, respectively. From the obtained results, it is suggested that MEI is an excellent vectorial descriptor with both good structural selectivity and high property correlation, and quite suitable for quanti- tative structure property relationship for spectroscopy （QSPR/QSSR）.