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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. 2. Procedures and performance
其他题名: SIRS-SS: 红外/拉曼谱图模拟系统. 2. 过程和性能
作者: Yao JH(姚建华) ; Fan BT(范波涛) ; J. P. Doucet ; Annick Panaye ; Li JF(荔建锋) ; Liu CT(刘传涛) ; Yuan SG(袁身刚)
通讯作者: 范波涛
刊名: J. Chem. Inf. Comput. Sci.
发表日期: 2002
卷: 42, 页:199-207
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: This paper is devoted to the description of procedures used in our IR/RAMAN spectrum simulation system. Based on substructure/subspectrum correlations established between linked databases. The search is performed in the following order; small molecules/specific fragments/atom centered FRELs(FREL;Fragment centered on an Environment which is Limited)/bond focused FRELs. Comparative study with several reported methods has been carried out to show good performance of this software both for IR and RAMAN spectrum simulation.
语种: 英语
相关网址: 查看原文
WOS记录号: WOS:000174733500008
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/20583
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,J. P. Doucet,et al. SIRS-SS: A system for simulating IR/Raman spectra. 2. Procedures and performance[J]. J. Chem. Inf. Comput. Sci.,2002,42:199-207.
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