Database and Knowledge Base Integration for Chemical Reaction Process Design

该项目的主要成果是化合物反应过程设计的原型开发。作为开发的一部分，我们开发了大型事实数据库CORES，从事实数据库中提取知识的方案，化学结构数据库系统CHARM，以及有机合成文献和数据库的集成方案。(1)我们已经在CD-ROM上实现了原型系统CORES，该CD-ROM由64卷有机合成组成。我们开发了化学反应事实数据库检索程序、化合物可视化系统、从事实数据库中自动提取知识的方案以及基于所提取知识的反应知识库。(2)我们已经开发了原型化学结构数据库系统CHARM。在CHARM中，化合物被分解成BCT（块切树）表示和表示的ADT（抽象数据类型）设施的扩展关系数据库系统的支持。(3)我们已经开发了有机合成文件的超文本表示和扩展的关系数据库CORES和CHARM的集成计划。我们介绍了超文本中的节点和类型中的字段之间的相关性。这种关联性使我们能够利用超文本和虚拟现实中关系中的信息。我们还说明了自动链接生成利用的关系中表示的知识是可能的，在某些情况下。

The main results of this project are the prototype development of the reaction process design for chemical compounds. As a part of the development, we have developed the large factual database CORES, knowledge extraction scheme from the factual database, chemical structure database system CHARM, and the integration scheme for the Organic Syntheses documents and the databases.(1) We have implemented the prototype system CORES on the CD-ROM, which is consisting of the Organic Syntheses 64 volumes. We have developed the retrieval program for the chemical reaction factual databases, the chemical compound visualization system, scheme for the automatic knowledge extraction from the factual databases, and the reaction knowledge base based on the extracted knowledge.(2) We have developed the prototype chemical structure database system CHARM. In CHARM, the chemical compound was decomposed into the BCT (Block Cut Tree) representation and the representation is supported by the ADT (Abstract Data Type) facility of the extended relational database system.(3) We have developed the scheme for the integration of the hypertext representation of the Organic Synthesis document and the extended relational databases CORES and CHARM. We introduced the correlation which relates a node in a hypertext and a field in a typle. The correlation enables us to utilize the information in the relations from the hypertext and vise virsa. We also illustrated that automatic link generation utilizing the knowledge represented in the relations is possible in some cases.