The Design And Implement Of WEB-Based ～(13)C-NMR Spectra Database

With the development of Internet technological, chemists began to realize that the information they have accumulated a great deal over years, only through computer technology so that the scientific community can more easily access and treatment, in other words, this information must exist in the form of databases, for the scientific community can use. In the field of organic chemistry analysis, ¹³C-NMR spectra have always been playing an important role. The Web-based ¹³C-NMR spectra database design and implementation, which this paper discusses, is an important constituent of the CAS Knowledge Innovation Project "scientific databases and applications" and the Shanghai Municipal government, a major project "one website two database". Its main purpose is to facilitate the chemical workers in a timely and effective use of Internet, i) through the compound to find the necessary information to the ¹³C-NMR spectra; ii) through the spectrum of information to find similar or related compounds. The system is currently the sole provider of carbon-13 NMR spectra database system which provides Web database retrieval, structure and spectra of the graphics output, and given the relationship between structure and spectra.The paper is divided into five parts:In the first part, we discuss project's background and the status quo of ¹³C-NMR spectra database at home and abroad, and described the establishment of ¹³C-NMR spectra database.In the second part, the main content is how to build a ¹³C-NMR spectra database based on SQL Server. At first, the paper introduces the web database system and selects the B/S model as the system structure models. And then, we analyse the basic data of the NMR spectra and the users' demand. At last, we accomplish the conceptual designing, the logical structure designing and the physical designing of the NMR spectra database and finally achieve the detailed designing process of the ¹³C-NMR spectra database basing on MS-SQL Server 2000 database.In the third part, what the paper describes is how to design and accomplish the web search on database. The paper analyses basic search process and compares several kinds of web database accessing technology. As a result, we accomplish the web search using ASP and ADO technology and concretely describe the development process. In the fourth part, the output of the NMR spectra in web is represented. The paper analyses the uses' demand to the NMR spectra output and compares the difference between the static images output and the dynamic graphic output. Finally, we put forward the process of the NMR spectra output by using Java Applet technology.In the last part, the final impression of the system is demonstrated. In addition, we generalize the main features of the system.