红外光谱结构解析专家系统

Expert System for Structural Interpretation of IR Spectra

本文报道一个可辅助化学家进行红外光谱结构解析的新的专家系统。它由5个基本部分组成:知识库、推理机、数据库、知识获取模块和解释模块。系统用Turbo PROLOG 人工智能语言实现。与其它光谱解析系统相比较,本系统具有下述特点:方便友好的用户界面,两种知识库管理手段,数种解释功能。可在IBM PC/XT及其兼容机上运行。系统的另一个重要特点是能模拟有经验的化学家解析光谱、推断完整分子结构的推理方法。

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 components: knowledge-base, inference engine, database, knowledge-acquisition module and explanatory interface. The system is implemented in Turbo PROLOG artificial intelligence language. This system has the following advantages compared with other spectral interpretation, systems: the system has a greatly friendly user interface, two kinds of methods for managing knowledge-base, several useful explanatory facilities, such as WHY explanation, HOW explanation etc. ; it can run on the IBM PC/XT and its compatible microcomputers. The system's another important feature is that it can simulate the reasoning an experienced chemist employs in interpreting spectra as well as deducing complete molecular strucures. So the system can also be used as a helpful learning tool for training chemistry students in IR spectrum interpretation and organic structure elucidation.