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）是我们量子化学小组开发了二十多年的。该数据库包含原子和分子电子波函数从头开始量子化学计算的文献参考。每年，QCLDB的在线版本都会随磁带在世界范围内广泛发行。然而，如今，我们的大多数客户都渴望通过互联网使用 QCLDB。在互联网上提供QCLDB服务实际上有很多优点，本研究是我们为此目的的首次尝试。 1．我们设计了多个版本的主页，用户可以在主页上进行QCLDB数据搜索。作为试验，WWW-QCLDB 系统在冈崎计算科学研究中心和东京都立大学计算机中心建立并向一般用户开放。我们的记录显示，在过去的三年里，WWW-QCLDB系统已经有超过3000名访问者，进行了约12000次登录和约50000次数据搜索。 2．我们特别针对 PC 用户研究了通过 CD-ROM 提供 QCLDB 服务的可能性。我们关心的另一个问题是QCLDB的版权问题，如果我们为普通用户提供QCLDB，这个问题就变得很重要。 3．我们在WWW-QCLDB的检索部分测试了商用关系数据库系统，可以处理百万级数据。 4．我们更新了名为 QCHECK 的数据检查系统，数据提取者和审查者可以在 QCHECK 主页上检查他们的数据，而无需直接登录 QCLDB 服务器，从而保证其针对外部用户的安全性。我们还在主页上为摘要者和审稿者提供了几本手册。5．每年，我们都会在THEOCHEM上以印刷形式发布年度数据摘要，并在以前的数据基础上添加新数据，当前数据总数为51432个，涵盖1980年至1999年。