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
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- 作者：Peng Zhou (12)
Hu Mei (12)
Feifei Tian (12)
Jiaona Wang (12)
Shirong Wu (12)
Zhiliang Li (12) zlli-cqu@163.com - 关键词：molecular electronegativity ; interaction vector ; quantitative structure ; spectrometry relationship ; ion mobility spectrometry ; collision cross ; section ; peptide
- 刊名：Frontiers of Chemistry in China
- 出版时间：March 2007
- 出版年：2007
- 期刊代码：pc337_1673-3495
- 类别：ch
- 卷：2
- 期：1
- 页码：55-63
- 数据来源：sp
摘要
Based on two-dimensional topological characters, a novel method called molecular electronegativity-interaction 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.