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Development of New Quantum Chemistry Literature Database System

新型量子化学文献数据库系统开发

基本信息

批准号：
13554020
负责人：
MATSUSHITA Toshio
金额：
$ 8.96万
依托单位：
Osaka City University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (B)
财政年份：
2001
资助国家：
日本
起止时间：
2001 至 2003
项目状态：
已结题

来源：
https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-13554020/
关键词：
Quantum Chemistry Literature Database Quantum Chemistry Database Non-empirical Molecular Orbital Method Ab initio Calculation Information Search Information Science ab initio method 量子化学計算

项目摘要

Quantum Chemistry database (hereafter called QCLDB) is a database of those literatures treating ab initio calculations of atomic and molecular electronic structures published to journals and has been utilized by many researches of whole world. Purpose of this project is to construct new QCLB system (hereafter called QCLDB II) in order to continue to supply it to general users as very quality database. We reexamine the whole QCLDB system. As result of it, we modify the policy of data collection and the format of database. New compound name field is added. Furthermore key code input style of many items is abolished and the more flexible input, namely keyword style, is introduced. By such improvements, we can describe, more precisely and easily, the content and essence of literatures and large molecules such as proteins and surfaces of solids can be treated. With those changes of formats of the database, we develop new data check programs for collecting data and making corrections of them by collectors and proofreaders. Those programs are used for creating database of year 2001 and 2002. For on-line, search of the database, WWW-QCLDB system is set up and opened for general users as QCLDBII at Research Center for Computational Science, Okazaki. It contains the latest database in contrast to the previous database. For opening the database to the public, we designed the new search system. The old QCLDB and QCLDBII formats can be treated by the single system and registration of user accounts and search process can be automatically done. We are planning to record statistics of access and users for improvements of the systems further. Beside to the WWW version, we also publish the database at every year separately to Journal, THEOCHEM, Elsevier. We hold meeting for collectors and proofreaders at every year in order to introduce QCLDBII and explain our policy of data collections.

量子化学数据库（Quantum Chemistry Database，以下简称QCLDB）是一个收录原子和分子电子结构从头计算文献的数据库，目前已被世界范围内的许多研究所利用。该项目的目的是构建新的QCLB系统（以下称为QCLDB II），以便继续将其作为高质量的数据库提供给普通用户。我们重新审视整个QCLDB系统。在此基础上，对数据采集策略和数据库格式进行了修改。添加新的化合物名称字段。此外，取消了许多项目的键码输入方式，引入了更灵活的输入方式，即关键字输入方式。通过这些改进，我们可以更准确、更容易地描述文献的内容和本质，并可以处理蛋白质和固体表面等大分子。随着数据库格式的变化，我们开发了新的数据检查程序，用于收集数据和由收集者和校对者对数据进行修改。这些程序用于创建2001年和2002年的数据库。为了联机检索数据库，在冈崎计算科学研究中心建立了WWW-QCLDB系统，并作为QCLDBII向一般用户开放。它包含与以前的数据库相比的最新数据库。为了实现数据库的对外开放，我们设计了新的检索系统。旧的QCLDB和QCLDBII格式可以由单一系统处理，用户帐户的注册和搜索过程可以自动完成。我们正计划记录取用和使用者的统计数字，以便进一步改善系统。除了万维网版外，我们每年还将数据库单独发布到Journal，THEOCHEM，Elsevier。我们每年都会召开收集者和校对者会议，以介绍QCLDBII并解释我们的数据收集政策。