Crystallographers have been generating data for over a century. It wasn’t until about half way along this timeline that the case was made for a coherent community approach to managing the data outputs. This resulted in the Cambridge Structural Database (http://www.ccdc.cam.ac.uk/Solutions/CSDSystem/Pages/CSD.aspx), with the main driver for collecting data being that it could be reused and new science could be driven from what we can learn by having a collection. Data management was an added bonus, but quickly the community seized on this opportunity and aligned the database to publishing procedures.<br/> <br/>The great leap forward however was the introduction of the Crystallographic Information Framework (CIF) in the early 1990’s (http://www.iucr.org/resources/cif). The power behind CIF is that it is driven by a structured dictionary of terms managed by a committee convened by a learned society (IUCr). With such a comprehensive dictionary many things are possible – it can be expressed as a common file format and from this numerous applications can be driven. Not only does it provide a curation format that stands the test of time, but it can be rendered in many ways, it drives all data exchange, it can be automatically validated and it even underpins several forms of publication.<br/> <br/>Having built such a culture and toolset, the arrival of the internet and the ability to relatively easily build software systems provides a rich environment for development. This is timely because these technological innovations have also resulted in an exponential increase in the amount of data generated. This talk will outline not only what we can achieve as a global body, but also how individuals or organisations can now act globally. Originally CIF only covered results data, but this was soon extended to raw data and now the community, through the Diffraction Data Deposition Working Group (http://www.iucr.org/resources/data/dddwg), is moving forward with archival and publication of ALL of its data. Furthermore, crystallographers are now integrating with the wider chemistry community through the development of common standards. On a more local level much is also possible – the UK National Crystallography Service operates an archival policy that must be in line with numerous funder mandates but at the same time it has been possible to set up an open data repository that integrates with community processes (http://ecrystals.chem.soton.ac.uk/).

Crystallography: A domain exemplar for chemistry data management

251st National Meeting (2016)

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