Development of the computer-assisted management systems for Quantum Chemistry Literature Data Base

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Quantum Chemistry Literature Data Base (QCLDB) has been developed by our Japanese quantum chemistry group for almost two decades. This data base contains literature references for abinitio quantum chemistry calculations of atomic and molecular electronic wavefunctions. Each year, on-line version of QCLDB was distributed world widely to more than 50 universities and computer centers.1. (1995) Our previous computer-assisted management systems for QCLDB had been composed of several programs developed for old-fashioned mainframe computers and had difficulty in their adaptation for recent UNIX computers.We therefore attempted to convert most programs for UNIX machine. We further rewrote in C language the data check program and data printing program, which had previously been written in PL/1. These new and handy programs enabled data abstractors to work on their individual computers in convenient manner.2. (1996) To simplify the data abstration and to enhance their reliability andefficiency, … More we further constructed the data input supporting system based on thedata check program developed in 1995. With this enhancement, not only input format errors but also typographical errors in various fields such as chemical compound, authors and so on, could be corrected by using their dictionaries, and the data abstractors could build QCLDB data with high quality.3. (1997) We further improved the data input supporting system to enhance its utility and the dictionary system for error detection. We also undertook remodeling of the retrieval system to cope with the recent tremendous increase of reference publications. To this end, we are currently trying to serve the QCLDB system on WWW,employing a relational data base system in a core part of the retrieval system and investigating their technical problems.4. Each year, we published the abstracted annual data in THEOCHEM in printed form and added the new data to the previous ones, the total number of current data being 36856 covering from 1980 to 1996. Less