SIRS-SS: A System for simulating IR/Raman spectra. 1. Substructure/subspectrum correlation

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	SIRS-SS: A System for simulating IR/Raman spectra. 1. Substructure/subspectrum correlation
	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)
刊名	J. Chem. Inf. Comput. Sci.
	2001
卷号	41 期号:4 页码:1046-1052
ISSN号	0095-2338
其他题名	SIRS-SS: IR/RAMAN谱图模拟系统－1.子结构、子谱对应关系
通讯作者	范波涛
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.
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/ci010010z
语种	英语
WOS记录号	WOS:000170095200021
公开日期	2013-02-26
内容类型	期刊论文
源URL	[http://202.127.28.38/handle/331003/20571]
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,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.
APA	姚建华,范波涛,Jean-Pierre Doucet,Annick Panaye,袁身刚,&荔建锋.(2001).SIRS-SS: A System for simulating IR/Raman spectra. 1. Substructure/subspectrum correlation.J. Chem. Inf. Comput. Sci.,41(4),1046-1052.
MLA	姚建华,et al."SIRS-SS: A System for simulating IR/Raman spectra. 1. Substructure/subspectrum correlation".J. Chem. Inf. Comput. Sci. 41.4(2001):1046-1052.