计算机辅助质谱预测和候选结构评价

Computer Aided Mass Spectrum Prediction and Structure Evaluation

本文介绍一个用基本的质谱裂解规则来预测已知结构化合物的质谱的程序。如果给定对应某未知物的一组候选分子结构,该程序可通过预测质谱的比较来评价这些候选结构。程序采用动态描述方法存储裂解规则,可自动进行各种结构类型化合物的质谱预测。

A program is described for predicting the mass spectrum of a given molecular structure based on basic fragmentation rules. Given a set of candidate structures for an unknown compound, this program can be used to evaluate each candidate based on a comparison of the predicted and observed spectra. A dynamic method is used to describe the fragmentation rules, and the program can predict mass spectra automatically for compounds of various kinds of structures.