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学科主题: 计算机化学与化学信息学
题名: Massis: a mass spectrum simulation system. 1. Principle and methos
其他题名: MASSIA: 质谱模拟系统原理与方法
作者: Chen HF(陈海峰) ; Fan BT(范波涛) ; Xia HR(夏海容) ; Miche Petitijean ; Yuan SG(袁身刚) ; A. Panaye ; J. P. Doucet
通讯作者: 范波涛
刊名: Eur. J. Mass Spectrom.
发表日期: 2003-01-01
卷: 9, 期:3, 页:175-186
收录类别: SCI
部门归属: 中国科学院上海有机化学研究所计算机化学与化学信息研究室
英文摘要: A mass spectrum simulation system was developed. The simulated spectrum for a given target structure is computed based on the cleavage knowledge and statistical rules established and stored in pivot databases: cleavage rule knowledg, functional groups, small fragments and fragment-intensity relatinnships. These databases were cnnstructed from correlation charts and statistical analysis of a large population of organic mass spectra using data mining techniques. Since 1980, several systems have been proposed for mass spectrum simulation, but at present there is no commercial software available. This shows the complexity and difficulties in the devel. Opment of such a system. The reported mass spectral simulation system in this paper could be the first general software for organic chemistry use.
语种: 英语
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/20589
Appears in Collections:计算机化学与化学信息学研究室_期刊论文

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Recommended Citation:
Chen HF,Fan BT,Xia HR,et al. Massis: a mass spectrum simulation system. 1. Principle and methos[J]. Eur. J. Mass Spectrom.,2003,9(3):175-186.
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