Database and Knowledge Base Integration for Chemical Reaction Process Design

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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.