APPLICATION OF ARTIFICIAL INTELLIGENCE FOR CHEMICAL INFERENCE .25. COMPUTER-PROGRAM FOR AUTOMATED EMPIRICAL C-13-NMP RULE FORMATION

被引:24
作者
MITCHELL, TM
SCHWENZER, GM
机构
[1] Department of Computer Science, Stanford University, Stanford, California
来源
ORGANIC MAGNETIC RESONANCE | 1978年 / 11卷 / 08期
关键词
D O I
10.1002/mrc.1270110803
中图分类号
O65 [分析化学];
学科分类号
070302 ; 081704 ;
摘要
A computer program which generates empirical rules associating 13C NMR shifts with local structural environments is described. The program uses a heuristic method to search for common structural features for those carbon atoms exhibiting similar shifts. Rules have been generated by our program from a combined set of acyclic amine and paraffin data. Examples of these rules are presented, and their performance as a tool for structure elucidation is examined. Copyright © 1978 Heyden & Son Ltd.
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页码:378 / 384
页数:7
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