基于大尺度数据库的肽离子迁移谱碰撞截面定量预测模型  

Large-scale database-based quantitative model for predicting ion mobility spectrometry collision cross sections of peptides

作　　者：周鹏[1] 田菲菲[1] 李志良[1] 

机构地区：[1]重庆大学化学化工学院

出　　处：《化工学报》2007年第4期814-816,共3页CIESC Journal

基　　金：国家"春晖计划"教育部启动基金项目(990104);重庆市应用基础研究基金项目(010306);重庆大学创新基金项目(030101)~~

摘　　要：As the definitions of 36 atomic fragment types in organic compounds,multi-order atom-pair frequency matrix was constructed in terms of atomic fragments occurring in pair at different bond distances,and based on a new molecular coding technique as characteristic atom-pair hologram code(CAHC)proposed in this paper.Collected from reference reports,a large-scale ion mobility spectrometry collision cross section database comprising 819 samples was established and quantitative structure-spectrometry relationship(QSSR)studies were performed with the CAHC.Testing modeling stabilities and generalization abilities by both internal and external examinations confirmed that CAHC was in obvious linear relationship with peptide collision cross sections,while it was involved in partially nonlinear factors for a few polypeptides.The model was deemed to assist in quantitative computer-aided predictions for peptide collision cross sections.As the definitions of 36 atomic fragment types in organic compounds, multi-order atom-pair frequency matrix was constructed in terms of atomic fragments occurring in pair at different bond distances, and based on a new molecular coding technique as characteristic atom-pair hologram code （CAHC） proposed in this paper. Collected from reference reports, a large-scale ion mobility spectrometry collision cross section database comprising 819 samples was established and quantitative structure- spectrometry relationship （QSSR） studies were performed with the CAHC. Testing modeling stabilities and generalization abilities by both internal and external examinations confirmed that CAHC was in obvious linear relationship with peptide collision cross sections, while it was involved in partially nonlinear factors for a few polypeptides. The model was deemed to assist in quantitative computer-aided predictions for peptide collision cross sections.

关 键 词：特征原子对全息码 定量构谱关系 离子迁移谱 肽 

分 类 号：O641.1[理学—物理化学]