SIRS-SS: A System for simulating IR/Raman spectra. 1. Substructure/subspectrum correlation
文献类型：期刊论文
| 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) |
| 刊名 | J. Chem. Inf. Comput. Sci.
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：上海有机化学研究所
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