An Input Tool by a Personal Computer for the NMR Spectral Database (SDBS-NMR)

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  • パソコンによるＮＭＲスペクトルデータベース（ＳＤＢＳ－ＮＭＲ）の入力ツールの作成

Description

The integrated spectral database system (SDBS) including IR, Mass, 13CNMR, 1HNMR, Raman and ESR spectra compiled under a compound dictionary, was constructed in a main frame computer for 17 years from 1982. The computer was finished at the end of March, 1999. All the functions including the input tool, search and display systems were equipped in the main frame computer together with the databases. SDBS has been open in the Internet ( SDBSWeb: http://www.aist.go.jp/RIODB/SDBS/) from 1997 and the total accesses from the world are more than 10,000,000 at the end of 2000. To continue the database activities, new input tools by using a personal computer (PC) are necessary. Since the NMR spectral databases contain the chemical structures with spectral assignment, the database structure is complicated. In the present study, by using a PC new input tools have been created for the compound dictionary, and 1H and 13C NMR spectral databases. The DBMS of the Internet service is an Oracle in a workstation, and the functions of adding and updating compound information were made by the PC-Oracle. The input tools for the 1H and 13C NMR spectral databases have been made by using an ISIS/Base system as the manual input tools and a Java applet for the display the spectral patterns dynamically. The digital format to describe an NMR spectral pattern in our system is simple and consists of an initial value of x-axis (Hz and ppm units), an increment of x-axis (Hz and ppm units), number of y-axis, and values of y-axis (integer, normalized to 10,000).

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