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

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.