New routes to crystallographic data publication

Three steps on the path to data enlightenment

The first CrystalGrid Workshop took place in Southampton back in 2004 and included the few crystallography groups working on ‘e-Science’ approaches to crystallographic data handling and identified a need for exchange of practice, standards and technologies, etc.

The second CrystalGrid workshop in Indiana in 2007 identified opportunities and needs for the exchange of ideas and approaches to building community interest and involvement in the process of developing standards and building infrastructure for data management, archival of raw, processed and results data, secondary use and re-use of data sets for research, education and training, and public science outreach activities.

Final preparations are now being made for the third step on our chosen path, New routes to crystallographic data publication, taking place here in Osaka at the 21st IUCr Congress, a workshop organised by Simon Coles (Chair) and Mike Hursthouse (University of Southampton, UK), Peter Strickland (IUCr), Frank Allen (CCDC) and John Westbrook (PDB).

The methods and approaches to publishing scientific research output (i.e. making it available to the public domain) are currently undergoing a seed-change. New initiatives include such processes as author self-deposition of reprints in institutional repositories, author-pays open access journals and open discussion of results in Wikis or Blogs, and these are gathering momentum. On one hand this movement has been slow to appear in some disciplines (e.g. Chemistry), yet is widely accepted and routine in others (e.g. Physics and Biology). The field of crystallography is a data-rich subject that supports a vast number of conventional journal articles across a very broad range of disciplines, and seeds of change are very much evident here.

The indications are therefore that the time is now right to explore these new routes to publishing, with a particular emphasis on the crystallographic raw and results data, as an alternative to conventional journal articles. This is especially relevant in the light of a recognised data deluge (F.H. Allen, Crystallogr. Reviews, 2004, 10, 3-15), where it is commonly recognised that approximately only 20% of small-molecule crystal structures determined as a result of publicly funded research reach the public domain. This is a direct consequence of the way in which data is traditionally published.

Come along on Saturday 23rd between 10 and 3 to contribute to the ongoing debate.

http://wiki.ecrystals.chem.soton.ac.uk/