{"id":24561,"date":"2022-01-26T10:41:34","date_gmt":"2022-01-26T10:41:34","guid":{"rendered":"https:\/\/www.ch.imperial.ac.uk\/rzepa\/blog\/?p=24561"},"modified":"2022-02-03T07:25:23","modified_gmt":"2022-02-03T07:25:23","slug":"data-base-or-data-repository-a-brief-and-very-selective-history-of-data-management-in-chemistry","status":"publish","type":"post","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=24561","title":{"rendered":"Data base or Data repository? – A brief and very selective history of data management in chemistry."},"content":{"rendered":"
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Way back in the late 1980s or so, research groups in chemistry started to replace the filing of their paper-based research data by storing it in an easily retrievable digital form. This required a computer database and initially these were accessible only on specific dedicated computers in the laboratory. These gradually changed from the 1990s onwards into being accessible online, so that more than one person could use them in different locations. At least where I worked, the infrastructures\u2021<\/sup> to set up such databases were mostly not then available as part of the standard research provisions and so had to be installed and maintained by the group itself. The database software took many different forms and it was not uncommon for each group in a department to come up with a different solution that suited its needs best. The result was a proliferation of largely non-interoperable solutions which did not communicate with each other. Each database had to be searched locally and there could be ten or more such resources in a department. The knowledge of how the system operated also often resided in just one person, which tended to evaporate when this guru left the group.<\/p>\n

After the millennium, two newcomers started to appear, one being called an ELN (electronic laboratory notebook) and the second a data repository. The first was a heavily customised database containing research data as obtained from instruments, computers, images\/video, chemical structure drawings etc. ELNs, even to this day, have limitations of interoperability with other ELNs and the contents of an ELN are often closed, requiring authentication credentials to access. The data repository also started to appear in chemistry around this period. Even in its early incarnations, it could be associated with an ELN “front end” as part of the data pipeline; an early example of this coupling is described here.[1]<\/a><\/span> Another key phrase that became associated with repositories starting around 2014 was the concept of FAIR, including ideas such as the Findability<\/strong> (discoverability) and Interoperablity<\/strong> of data,\u2020<\/sup> a theme often explored and illustrated<\/a> on this blog.<\/p>\n

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These last seventeen years has seen organisations such as funding agencies and publishers increasingly mandating the use of such data management methods, using either a repository on its own or a combination of an ELN and repository as routine operations in research activity and publication processes. The close coupling of an ELN and repository is still however uncommon.\u00a0<\/p>\n

A colleague recently alerted me to a computational chemistry repository first launched in 2014;\u00a0www.iochem-bd.org<\/a>\u00a0 Reading the about<\/strong> text, I found these statements;<\/p>\n