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从低分辨EI质谱预测化合物的分子量具有重要意义.它是确定有机化合物结构的必不可少的信息,因此是结构解析系统中最主要的组成部分之一.国外比较成功的分子量预测程序是McLaffety等人建立的STIRS系统中的分子量预测程序,该方法依赖于数据库检索,因而当数据库中无相关谱图时,就无法给出正确的分子量.很多化合物的低分辨EI质谱中没有分子
It is of great importance to predict the molecular weight of a compound from low-resolution EI mass spectrometry.It is an indispensable information for determining the structure of organic compounds and is therefore one of the most important components in the structural analysis system.McLaffety et al The molecular weight prediction program in the STIRS system established by humans relies on database searching and therefore can not give the correct molecular weight when there are no relevant spectra in the database.Many compounds have no molecules in the low resolution EI mass spectrum