Development of ICAI Softwares with Intelligent Human Interface for Chemistry

在项目的第一年，我们完成了两个用Basic语言编写的程序。第一个可以进行各种模拟有关的偶极矩和微波光谱（或分子旋转）的分子模型的基础上，已经开发了我们。剩下的是分子对称性。该方法在分子模型的基础上，仅利用几何数据，就能求出所有的对称元素，并将其与分子模型一起在CRT上表示出来。在整个项目中，我们特别关注Prolog语言的性能。并尝试赋予化学CAI软件以智能化特征。我们以金属离子的定性分析为例。建立了知识库和推理机。该系统可以告诉用户一系列的程序来分离和识别混合溶液中的金属离子。虽然现阶段适用的金属离子数量有限，但可以通过增加数据库来轻松扩展。因此，我们发表了一篇关于这项工作的论文。

In the first year of the project, we accomplished two programs written in Basic language. The first one can perform various simulations concerning about dipole moment and microwave spectroscopy (or molecular rotation) based on the molecular model which has been already developed by us. The rest deals with molecular symmetry. On the basis of molecular model, it can find out all symmetry elements and represent them together with molecular model on CRT, only using geometrical data. We reported them as papers.Throughout the project, we paid special attention on the capability of Prolog language. And we have tried to give intelligent features to a CAI software for chemistry. We used qualitative analysis of metal ions as an example. Knowledge database and inferring engine were constructed. This system can tell users a series of procedures to separate and identify metal ions in a mixture solution. Although the number of metal ions applicable is limited at this stage, it can be extended easily by increasing database. Thus we published a paper with this work.