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

量子化学文献数据库(QCLDB)是由我们日本的量子化学小组开发的，已经有近二十年的历史了。该数据库包含原子和分子电子波函数的从头算量子化学计算的文献参考。每年，QCLDB的网络版在全球范围内广泛分发给50多所大学和计算机中心。(1995)我们以前的QCLDB计算机辅助管理系统是由几个为老式大型机开发的程序组成的，难以适应最近的UNIX机，因此我们试图将大部分程序转换成UNIX机。我们进一步用C语言重写了以前用PL/1编写的数据检查程序和数据打印程序。这些新的、方便的程序使数据抽象员能够在他们的个人计算机上以方便的方式工作。(1996年)为了简化数据删减并提高其可靠性和效率，…在1995年开发的数据检查程序的基础上，进一步构建了数据录入支持系统。通过这一改进，不仅可以纠正输入格式错误，而且可以使用他们的词典纠正化合物、作者等各个领域的打字错误，数据摘要人员可以建立高质量的QCLDB数据。(1997)我们进一步改进了数据输入辅助系统，以提高其实用性，并改进了查错词典系统。我们还对检索系统进行了改造，以应对最近参考出版物的大幅增加。为此，我们目前正在尝试在WWW上为QCLDB系统提供服务，在检索系统的核心部分采用关系数据库系统，并研究其技术问题。每年，我们将摘要的年度数据以印刷形式发表在THEOCHEM上，并将新的数据添加到以前的数据中，当前数据总数为36856个，涵盖1980年至1996年。较少

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