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

量子化学文献数据库计算机辅助管理系统的开发

基本信息

批准号：
07554027
负责人：
YAMABE Sin-ichi
金额：
$ 10.37万
依托单位：
Nara University of Education, Department of Education
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (A)
财政年份：
1995
资助国家：
日本
起止时间：
1995 至 1997
项目状态：
已结题

来源：
https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-07554027/
关键词：
Literature Data Base Qyantum Chemistry QCLDB Retrieval Program Management Systems Data Input System Ab initio Wavefunction World Wide Web

项目摘要

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

量子化学文献数据库（QCLDB）是我们日本量子化学小组近二十年来开发的。该数据库包含原子和分子电子波函数的从头计算量子化学计算的参考文献。每年，QCLDB的在线版本被分发到世界各地的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计算机开发的程序组成的，并且很难将它们改编为最新的UNIX计算机。因此，我们试图将大多数程序转换为UNIX计算机。我们进一步用C语言改写了以前用PL/1编写的数据检查程序和数据打印程序。这些新的和方便的程序使数据抽象工作在他们的个人计算机上方便的方式。（1996）为了简化数据提取，提高数据的可靠性和效率， ...更多信息在1995年开发的数据校验程序的基础上，进一步构建了数据录入支持系统。有了这个增强，不仅输入格式错误，而且在各种领域，如化学化合物，作者等的排版错误，可以纠正通过使用他们的字典，和数据抽象器可以建立高质量的QCLDB数据.（1997）我们进一步改善数据输入支援系统，以提高其效用，并改善查错字典系统。我们还对检索系统进行了改造，以科普最近参考出版物的巨大增长。为此，我们目前正在尝试在WWW上服务QCLDB系统，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。我们每年都将提取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，现有数据总数为36856个，涵盖1980年至1996年。少