摘要
本文介绍在CAMOS系统中应用化学信息和碳-13谱图信息进行亚结构集合分析的方法.这些方法可以有效地筛选除不符合未知物信息的候选亚结构集合,降低结构生成过程中的组合度,避免冗余结构的生成,从而使整个系统效率提高.程序采用人机会话方式进行,可在小型或微型计算机上运行.
In this paper,the method for decrement of candidate structures with C-13 NMR spectra in CAMOS is described.The C-13 NMR spectra of the candidate structures are simulated and compared with the experimental spectrum with two strategies.On the other hand,the similarity of simulated spectrum and experimental spectrum are calculated by use of empirical formula.The candidate struc-tures are ordered in reliability scores.The results are satisfuctory.
出处
《计算机与应用化学》
CAS
CSCD
1992年第3期178-181,共4页
Computers and Applied Chemistry
基金
国家自然科学基金
关键词
人工智能
结构结析
NMR
碳13
CAMOS
Artificial intelligence
Structural elucidation
Simulation of C-13 spectra
