高等学校化学研究 ›› 1990, Vol. 6 ›› Issue (4): 289-294.
A New Expert System for Structural Interpretation of IR Spectra
Cheng Lingran1, Zhang Maosen2
- 1. Laboratory of Computer Chemistry, University of Science and Technology of China, Hefei;
2. Department of Modern Chemistry, University of Science and Technology of China, Hefei
A New Expert System for Structural Interpretation of IR Spectra
Cheng Lingran1, Zhang Maosen2
- 1. Laboratory of Computer Chemistry, University of Science and Technology of China, Hefei;
2. Department of Modern Chemistry, University of Science and Technology of China, Hefei
摘要： Anew expert system has been developed which can be used to aid chemists in structural interpretation of infrared spectra. The system consists of five essential portions: knowledge-base , inference engine, database, knowledge-acquisition module and explanatory interface. The system is implemented in Turbo PROLOGartificial intelligence language. Compared with other spectral interpretation systems this system is of the following advantages, i. e. the system has a friendly user interface, two kinds of methods for managing toowledge-base, several useful explanatory facilities such as why and how should explanation be made, etc. ; in addition, it can be run on the IBM PC/XTand its compatible microcomputers. Another important feature of the system is that it can simulate the reasoning procedure by which experienced chemists may interpret spectra as well as deduce complete molecular structures. So the system can also be used as a helpful learning tool for training chemistry students in IRspectrum interpretation and organic structure elucidation.