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.

量子化学数据库（QCLDB）已由我们的量子化学组开发了二十多年。该数据库包含有关原子和分子电子波函数的量子化学计算的文献参考。每年，QCLDB的在线版本都在广泛的磁带世界中分发。但是，如今，我们的大多数客户都渴望通过互联网使用QCLDB。实际上，在Internet上为QCLDB服务实际上有许多优势，这项研究是我们为此目的的首次尝试。1。我们设计了几个版本的主页，用户可以在其中进行QCLDB数据搜索。作为一项试验，www-QCLDB系统是为计算科学研究中心的普通用户以及东京大都会大学计算机中心开放的。我们的记录显示，在过去的三年中，www-qcldb系统有3000多名访问者，他们进行了约12000台登录和约50000个数据搜索2。我们已经研究了将QCLDB与CD-ROM一起服务的可能性，尤其是针对PC用户。我们担心的另一个问题是QCLDB的版权，如果我们为普通用户服务QCLDB，这将变得很重要。3。我们已经在www-qcldb的检索部分中测试了商业可用的关系数据库系统，以便我们可以处理一百万个数据。4。我们已经续订了称为QCheck的数据检查系统，以使数据摘要和审阅者可以在QCheck主页上检查他们的数据，而无需直接登录到QCLDB服务器，从而对外部用户提供了安全性。我们还为抽象器和审稿人提供了几本主页上的手册。5。每年，我们以印刷形式发布了摘要的年度数据，并将新数据添加到了先前的数据中，当前数据的总数为51432，涵盖了1980年至1999年。