Design And Implementation Of Web-based Comprehensive Chemistry Databases

The study's primary goal is to present the design and implementation of twc web-based databases: mass spectrum database and reaction database, which are integral parts of comprehensive chemistry database project undertaken by SIOC (Shanghai Institute of Organic Chemistry) of CAS (Chinese Academy of Science). The paper can be divided into three parts:The first part is an overview of the comprehensive chemistry database project The comprehensive chemistry databases employed a 3-tier distributed architecture and chemical structure and nomenclature database-centered framework. Mass spectrum database and reaction database are built in the same criteria.The second part gave a detailed study to the mass spectrum database. The paper started with the theory of the mass spectrum analysis and explained the features of the mass spectrum data. In this part, the author redefined the customer requirement by carefully comparing similar databases around the world and extensively investigating various mass spectrum database users. The paper then demonstrated how the mass spectrum database was built by covering the whole process of database analysis, design and implementation according to relational database theory and the project criteria. After that, the author spent much effort analyzing the five issues confronting the web-based application of the mass spectrum database and presented detailed solutions. The five issues include: the selection of search condition; exact matching; similitude matching; web-based output and display of mass spectrum; and comparison between mass spectrums.The third part is dedicated to the research of chemistry reaction database. There is relatively insufficient research of chemistry reaction database in China comparing to that in other countries. The paper begins with the basic signification and concepts in chemistry reaction: roles of substances and conditions in chemistry reaction. Based on the customer requirement analysis, the author then employed full-scale study to database analysis, design and implementation of chemistry reaction according to relational database theory and the project criteria, hence reaching particular solutions for reaction database implementation issues: data collection and management, reaction data standardization. After that, the author sketched out the overall data flow diagram of web-based reaction database application, which fully explained how continuous reaction search on " reaction roadmap-reaction-substance " loop was realized. In this part, the paper gave a particular study to the solutions for exact matching of substances and reaction roadmap search. At the latter part, the paper gave a detailed definition to reaction roadmap and thereon clarified its features, which set foundations for further study and ultimate solutions to reaction roadmap search. At the end of this part, the author delivered an example for the web-based reaction database application.The paper put the two database systems at the same procedure but in quite different way. The former part emphasizes on research in retrieval and representation of chemistry information, while more attention has been paid to data management and specific application in the latter part.