Spec2D:: A structure elucidation system based on 1H NMR and H-HCOSY spectra in organic chemistry
Spec2D:: A structure elucidation system based on 1H NMR and H-HCOSY spectra in organic chemistry
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DOI：
10.1021/ci0502810
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发表时间：
2006-03-01
影响因子：
5.6
通讯作者：
Hong, HX
中科院分区：
文献类型：
--
作者：
Masui, H;Hong, HX
本文介绍了一种基于质子核磁共振谱的结构解析系统。该系统，命名为Spec 2D（系统的光谱从2D-NMR），结合H-1 NMR和H-H相关光谱（COSY）从2D-NMR实验获得的光谱信息。2D-NMR对于结构解析是重要的，因为它提供了关于未知化合物结构中不同位置质子之间关系的信息。该系统使用分子图的概念。改进的子结构表示以及几个新的算法的结构生成已被设计来解决组合问题，并减少处理时间。Spec 2D由知识库、分析模块和候选结构生成器模块组成。Spec 2D仅从未知化合物的H-1 NMR和H-H COSY光谱信息中提出候选结构，而没有任何C-13 NMR光谱或结构信息，例如分子式。如果知识库中包含相应的子结构，Spec 2D有能力提出未知化合物的“新”结构。
A system for structure elucidation based on proton NMR spectra has been developed. The system, named Spec2D (system for spectra from 2D-NMR), incorporates H-1 NMR and H-H correlation spectroscopy (COSY) spectral information obtained from 2D-NMR experiments. 2D-NMR is important for the structure elucidation because it provides information about the relationships among differently situated protons in the structures of unknown compounds. The system uses the concepts of molecular graphs. The improved representation of substructures as well as several novel algorithms for structure generation have been devised to solve the combinatorial problem and to reduce the processing time. Spec2D consists of a knowledge base, an analysis module, and a candidate structure generator module. Spec2D proposes candidate structures from only H-1 NMR and H-H COSY spectral information of an unknown compound without any C-13 NMR spectral or structural information, such as molecular formulas. Spec2D has the capability to propose the "new" structure of an unknown compound, if the corresponding substructures are included in the knowledge base.