SIRS-SS: A system for simulating IR/Raman spectra. 2. Procedures and performance

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	SIRS-SS: A system for simulating IR/Raman spectra. 2. Procedures and performance
	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)
刊名	J. Chem. Inf. Comput. Sci.
	2002
卷号	42 页码:199-207
ISSN号	0095-2338
其他题名	SIRS-SS: 红外/拉曼谱图模拟系统. 2. 过程和性能
通讯作者	范波涛
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.
学科主题	计算机化学与化学信息学
收录类别	SCI
原文出处	http://dx.doi.org/10.1021/ci010061w
语种	英语
WOS记录号	WOS:000174733500008
公开日期	2013-02-26
内容类型	期刊论文
源URL	[http://202.127.28.38/handle/331003/20583]
专题	上海有机化学研究所_计算机化学与化学信息学研究室
推荐引用方式 GB/T 7714	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.
APA	姚建华.,范波涛.,J. P. Doucet.,Annick Panaye.,荔建锋.,...&袁身刚.(2002).SIRS-SS: A system for simulating IR/Raman spectra. 2. Procedures and performance.J. Chem. Inf. Comput. Sci.,42,199-207.
MLA	姚建华,et al."SIRS-SS: A system for simulating IR/Raman spectra. 2. Procedures and performance".J. Chem. Inf. Comput. Sci. 42(2002):199-207.