摘要
为了 C13 N M R 的自动解析, E S E S O C 系统从13 C N M R 本身的特征出发, 提出了不确定层数的子结构模型。即以共振碳原子为中心,以与之相连的完整的官能团为外围环境, 对这样的子结构, 其外围环境根据官能团的不同可以是一层、或二层乃至多层, 即环境层数是可变的。在此子结构模型的基础上, 从 C I A C- 13 C N M R 谱图数据库统计出13 C N M R 知识库。
The Expert System for the Elucidation of the Structures of Organic Compounds, ESESOC, presents all possible structures that are consistent with an unknown sample's spectroscopic data (IR, 1HNMR, 13 CNMR, and 2D NMR, etc.) and molecular formula. For the interpretation of 13 CNMR spectral data in ESESOC system, a new substructure model based on varied environment is suggested to build the knowledge base of 13 CNMR. The substructure model represents the practical cases of the chemist's knowledge of 13 CNMR spectra analysis. The knowledge base of 13 CNMR based on the substructure model was built by the statistical method from our 13 CNMR database system.
出处
《计算机与应用化学》
CAS
CSCD
1999年第5期375-377,共3页
Computers and Applied Chemistry
基金
国家自然科学基金