Teaching FAIR in computational chemistry: managing and publishing data using the twin tools of compute portals and repositories

IF 1.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
H. Rzepa
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引用次数: 0

Abstract

The history of the emerging area of tools for managing research resources and the data produced from them is summarised from the perspective of two decades of use in teaching and research at one institution. These tools are a portal or electronic laboratory notebook for computational chemistry interfaced in one direction to a high-performance computing resource and in the other direction to a modern research data repository. The essential features of both these tools are described over two generations of each, with examples of student work cited as examples using persistent identifiers or PIDs, better known as DOIs. Underpinning this is the metadata describing the data being processed. The article outlines the evolution of managing such metadata-rich data and its progress towards what can now be summarised by the acronym FAIR data, itself enabling future emerging areas such as knowledge graphs.
计算化学教学公平:使用计算门户和存储库的双重工具管理和发布数据
管理研究资源的工具这一新兴领域的历史,以及从中产生的数据,将从一个机构20年来在教学和研究中使用的角度进行总结。这些工具是计算化学的门户或电子实验室笔记本,一个方向是高性能计算资源,另一个方向是现代研究数据存储库。这两种工具的基本特性分别在两代工具中进行了描述,并引用了学生作业的示例,作为使用持久标识符或pid(通常称为doi)的示例。其基础是描述正在处理的数据的元数据。这篇文章概述了管理这些元数据丰富的数据的演变,以及它朝着现在可以用首字母缩略词“公平数据”(FAIR data)来概括的方向发展的过程,它本身使知识图谱等未来新兴领域成为可能。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Canadian Journal of Chemistry
Canadian Journal of Chemistry 化学-化学综合
CiteScore
1.90
自引率
9.10%
发文量
99
审稿时长
1 months
期刊介绍: Published since 1929, the Canadian Journal of Chemistry reports current research findings in all branches of chemistry. It includes the traditional areas of analytical, inorganic, organic, and physical-theoretical chemistry and newer interdisciplinary areas such as materials science, spectroscopy, chemical physics, and biological, medicinal and environmental chemistry. Articles describing original research are welcomed.
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