An algorithm for molecular weight prediction from EI mass spectra

作     者：杨伯宇 朱大模 洪群发 孙国强 刘人余 Hartmut M. Liebich Elke Gesele 

作者机构：Dalian Institute of Chemical Physics Dalian 116011 China Medizinische Universittklinik Tuebingen 72076 Germany 

出 版 物：《Chinese Science Bulletin》 (科学通报(英文版))

年 卷 期：1995年第40卷第13期

页      面：1087-1089页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070302[理学-分析化学] 0703[理学-化学] 

基　　金：Project supported by the National Natural Science Foundation of China 

主　　题：mass spectrum molecular weight prediction structure elucidation. 

摘      要：It is very important to predict the molecular weight of a compound from its EI massspectrum, because molecular weight is one of the most important information for its struc-ture determination. The program for molecular weight prediction is always an importantpart in a structure elucidation system. One cannot directly get the molecular weight fromEI mass spectra in the case of no molecular ions for many compounds, but it is possible tobe predicted in terms of the fragmentation rules. A program for this purpose is