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学科主题: 计算机化学与化学信息学
题名: SIRS-SS: A System for simulating IR/Raman spectra. 1. Substructure/subspectrum correlation
其他题名: SIRS-SS: IR/RAMAN谱图模拟系统-1.子结构、子谱对应关系
作者: Yao JH(姚建华) ; Fan BT(范波涛) ; Jean-Pierre Doucet ; Annick Panaye ; Yuan SG(袁身刚) ; Li JF(荔建锋)
通讯作者: 范波涛
刊名: J. Chem. Inf. Comput. Sci.
发表日期: 2001
卷: 41, 期:4, 页:1046-1052
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; 巴黎第七大学
英文摘要: An IR/RAMAN spectra simulation system is reported. The development of this software was based on the substructure/subspectrum relationsips established for four different structural classes: small molecules, special fragments, atom-centered FRELs, and bond-centered FRELs(FREL: Fragment centered on an environment which is limited). Four corresponding knowledge-bases (now, at a pilot stage) are constructed from usual correlation charts or data analyses of large populations of compounds using data mining techniques.
语种: 英语
相关网址: 查看原文
WOS记录号: WOS:000170095200021
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/20571
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:
Yao JH,Fan BT,Jean-Pierre Doucet,et al. SIRS-SS: A System for simulating IR/Raman spectra. 1. Substructure/subspectrum correlation[J]. J. Chem. Inf. Comput. Sci.,2001,41(4):1046-1052.
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