Novel Molecular Electronegativity-interaction Vector and Its Application in Quantitative Prediction for Collision Cross-section of Singly Protonated Peptides

Based on two-dimensional topological characters, a novel method called the molecular electronegativity-interaction vector (MEIV) was proposed to parameterize molecular structures. By applying MEIV, ion mobility spectrometry collision cross-sections for 113 singly protonated peptides were successfully simulated and predicted. The resulting three models were strictly built with a cumulative multiple correlation coefficient Rcum and a leave-one-out cross-validation Q of 0.983 and 0.979, 0.981 and 0.979, 0.980 and 0.978, respectively. It is confirmed that MEIV is largely dependent on the properties of the organic molecules.