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化学学报
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化学学报 ›› 2001, Vol. 59 ›› Issue (9): 1448-1451. 上一篇    下一篇

研究论文

电脑辅助解析电子轰击质谱的分子式和断键规律

应锡璋   

  1. 上海第二医科大学基础医学院数学教研室
  • 发布日期:2001-09-15

Computer aided search for molecular formula and bond breaking rules in an electron impact mass spectrum

Ying Xizhang   

  • Published:2001-09-15

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设计电脑辅助解析电子轰击质谱的源程序是先输入原始数据和分子量，再以母峰裂解成子峰与中性碎片三者之间的不饱和键数Z为判据，若满足Z子+Z中性碎片=Z母-1∩Z子≥Z中性碎片关系式，就可获得所有可能的分子式及各自对应的断键规律。于此同时也获得各峰可能的元素组成式及中性碎片的元素组成式。最后用已知结果的17例质谱数据作电脑辅助解析验证，全部正确。从而证实主要利用质荷比信息编制的解析程序是可信的。

关键词: 电子轰击质谱, 计算机辅助解析, 质荷比

A computer-aided searching program has been designed to analyze electron impact mass spectrum, First original data and the molecular weight were inputted. If the relationship of Z(son peak) +Z(neutral fragment) =Z(mother peak) -1∩Z(son peak)≥Z (neutral fragment), where Z means unsaturated bond number, is satisfied, all possible molecular formulas with corresponding bond-breaking rules, all possible element formulas of all peaks, and the neutral fragments can be obtained. To examine this program, 17 examples, whose corresponding data were all known, were tested. The results turned out to be all correct. Therefore this analysis program is trustable.

Key words: NULL

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