A New Expert System for Structural Interpretation of IR Spectra  

作　　者：Cheng Lingran (Laboratory of Computer Chemistry, University of Science and Technology of China, Hefei)Zhang Maosen (Department of Modern Chemistry, University of Science and Technology of China, Hefei) 

出　　处：《Chemical Research in Chinese Universities》1990年第4期289-294,共6页高等学校化学研究（英文版）

摘　　要：A new 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 PROLOG artificial 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/XT and 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 IR spectrum interpretation and organic structure elucidation.A new 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 PROLOG artificial 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/XT and 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 IR spectrum interpretation and organic structure elucidation.

关 键 词：Expert system Infrared spectra KNOWLEDGE-BASE 

分 类 号：O6[理学—化学]