EXPERT-SYSTEM FOR ELUCIDATION OF STRUCTURES OF ORGANIC-COMPOUNDS

被引：0

作者：

HU, CY ^{[1
]}

XU, L ^{[1
]}

机构：

[1] CHINESE ACAD SCI,CHANGCHUN INST APPL CHEM,APPL SPECT LAB,CHANGCHUN 130022,PEOPLES R CHINA

来源：

SCIENCE IN CHINA SERIES B-CHEMISTRY LIFE SCIENCES & EARTH SCIENCES | 1995年 / 38卷 / 03期

关键词：

EXPERT SYSTEM; STRUCTURE ELUCIDATION; STRUCTURE GENERATOR;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

An expert system for the elucidation of the structures of organic compounds-ESESOC-II has been designed. It is composed of three parts: spectroscopic data analysis, structure generator, and evaluation of the candidate structures. The heart of ESESOC is the structure generator, as an integral part, which accepts the specific types of information, e.g. molecular formulae, substructure constraints, and produces an exhaustive and irredundant list of candidate structures. The scheme for the structural generation is given, in which the depth-first search strategy is used to fill the bonding adjacency matrix (BAM) and a new method is introduced to remove the duplicates.

引用

页码：296 / 304

页数：9

共 21 条

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