A new two-dimensional approach to quantitative prediction for collision cross-section of more than 110 singly protonated peptides by a novel moecular electronegativity-interaction vector through quantitative structure-spectrometry relationship studies

• 来源期刊: 中国高等学校学术文摘·化学
• 关键词: molecular electronegativity-interaction vector quantitative structure-spectrometry relationship ion mobility spectrometry collision cross-section peptide
• 年，卷（期）: 2007,（1）
• 页码范围: 55-63
• 页数: 9页
• 语种: 英文

摘要

Based on two-dimensional topological characters,a novel method called molecular electronegativityinteraction vector(MEIV)is proposed to parameterize molecular structures.Applying MEIV into quantitative structure-spectrometry relationship studies on ion mobility spectrometry collision cross-sections of 113 singly protonated peptides,three models were strictly obtained,with correlative coefficient r and leave-one-out cross-validation q of 0.983,0.979,0.981,0.979 and 0.980,0.978,respectively.Thus,the MEIV is confirmed to be potent to structural characterizations and property predictions for organic and biologic molecules.