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Development of the Quantum Chemistry Literature Data Base System for Internet

互联网量子化学文献数据库系统的开发

基本信息

批准号：
10554033
负责人：
YABUSHITA Satoshi
金额：
$ 4.42万
依托单位：
Keio University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (B).
财政年份：
1998
资助国家：
日本
起止时间：
1998 至 2000
项目状态：
已结题

来源：
https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-10554033/
关键词：
Literature Data Base Data Base Quantum Chemistry Ab initio QCLDB Internet WWW Relational Data 非経験的分子軌道

项目摘要

Quantum Chemistry Literature Data Base (QCLDB) has been developed by our quantum chemistry group for more than two decades. This data base contains literature references for ab initio quantum chemistry calculations of atomic and molecular electronic wavefunctions. Each year, on-line version of QCLDB was distributed with a magnetic tape world widely. These days, however, most of our customers are anxious to use QCLDB via Internet. There are actually many advantages in serving QCLDB on Internet and this research is our first attempt for this purpose.1. We have designed several versions of homepages on which a user can make QCLDB data search. As a trial, the WWW-QCLDB system was set up and opened for general users at Research Center for Computational Science, Okazaki and also at Computer Center at Tokyo Metropolitan University. Our record shows that in last three years, the WWW-QCLDB system has had more than 3000 visitors who made about 12000 logins and about 50000 data searches.2. We have investigated the possibility of serving QCLDB with CD-ROM especially for PC users. Another problem we have concerned was the copyright of QCLDB, which would become significant if we serve QCLDB for general users.3. We have tested a commercially available relational data base system in the retrieval part of WWW-QCLDB so that we could handle a million of data.4. We have renewed the data check system, called QCHECK, in such a way that data abstractors and reviewers can check their data on the QCHECK homepage without a direct login to a QCLDB server therefore giving its security against outside users. We have also provided several manuals on the homepage for abstractors and reviewers.5. 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 51432 covering from 1980 to 1999.

量子化学文献数据库（QCLDB）是由我们的量子化学小组开发的二十多年。这个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参考文献。每年，QCLDB的在线版本随磁带在世界范围内分发。然而，这些天来，我们的大多数客户都渴望通过互联网使用QCLDB。事实上，在互联网上提供QCLDB服务有很多优势，本研究是我们在这方面的第一次尝试.我们设计了几个版本的主页，用户可以在上面进行QCLDB数据搜索。作为试验，在冈崎计算科学研究中心和东京首都大学计算机中心建立了WWW-QCLDB系统，并向一般用户开放。我们的纪录显示，在过去三年，WWW-QCLDB系统有超过3000名访客，进行了约12000次登录和约50000次数据搜索。我们已经调查了QCLDB光盘服务的可能性，特别是为PC用户。我们关注的另一个问题是QCLDB的版权问题，如果我们为普通用户提供QCLDB，这将变得非常重要。我们在WWW-QCLDB的检索部分测试了一个商业上可用的关系数据库系统，以便我们可以处理一百万个数据。我们更新了数据检查系统，称为QCLDB，数据提取者和审查者可以在QCLDB主页上检查他们的数据，而无需直接登录QCLDB服务器，因此可以防止外部用户的安全性。我们还在主页上提供了几本手册，供摘要和评论者使用。我们每年都将提取的年度数据以印刷形式发表在《THEOCHEM》上，并将新数据添加到以前的数据中，现有数据总数为51432个，涵盖1980年至1999年。