JRH clarifications to the IUCr Commission on XAFS

[JRH]

Chairman's clarifications on the IUCr DDD WG efforts with respect to the IUCr Commission on XAFS

To the Chair of the IUCr Commission on XAFS, Dr. Isabella Ascone.

Dear Isabella,
I am pleased to see a prompt and effective discussion going on within your Commission, notably in exposing where XAFS data deposition might be agreed and where not so easily agreed. It is absolutely required that we go forward only where there is agreement of what raw data should be archived with publications for each and every IUCr Commission, and whose needs, and viewpoints as to timeliness, may indeed differ.

I should also explain, as further clarification, that a database like the PDB has a tradition of accepting reduced data (eg structure factors and model coordinates). This is in many ways a model of operation. That said the perception is that a deeper level of data preservation would often be good to have. Who should take responsibility for that Archive of deeper, raw, data archiving? A possible model for moving this forward is action by individual Journals, if the costing for subscribers and/or authors is not excessive. For XAFS and the IUCr the relevant Journal is JSR. We, the DDD WG, will certainly not convince the IUCr Finance Committee to levy an extra charge on an XAFS article to be published as well as an extra hurdle for an XAFS author to submit the extra data if the XAFS community see it as not needed or not advantageous. This reassurance can surely be conveyed to your XAFS Commission colleagues.

It is worth mentioning that there are useful distinctions to be made between data banks (which are essentially repositories of separate data sets) and databases (which offer a more unified view across the disparate data sets, and allow for the sort of value-added services that the community receives from the CSD and, increasingly, from the PDB). Our suggestions that IUCr journals might act as dataset repositories puts them in the role of data banks; the XAFS community could consider then whether it can work towards the 'higher-value databases' as distinct from a 'Journal operated databank'.

It is possible that there may be members of the XAFS Commission who might say that the IUCr DDD WG is moving too quickly with all this. That said there are also IUCr Commissions that are saying to the DDD WG that IUCr is not moving fast enough in introducing raw data archiving, eg the Commission on Inorganic and Structural Chemistry. Thus, for the latter, a detailed Business Case to the IUCr Finance Commitee for Acta Cryst E, as a perceived good place to start, is already being prepared by Brian McMahon and myself on behalf of the IUCr DDD WG, with that Commission's active encouragement. The Commission on Biological Macromolecules are similarly pushing us to move forward on this issue as fast as possible.

As to your specific question of by when would I like a clarity of the "XAFS raw data archiving scope for JSR in a typical year" I would answer as follows:- At the ECM in Bergen in August 2012 we will have a 1 day Workshop where we will take reports from each Commission, ie like we did it at the IUCr DDD WG opening meeting in Madrid. By then I would certainly hope for a clear view of your agreed XAFS raw data archiving needs within JSR for the future.

Also, just to avoid any possible confusion, let me also mention that the title of the IUCr Diffraction Data Deposition Working Group I think still works well for XAFS data in the spirit that the phenomenon involves back scattering of the emitted photoelectron. The IUCr DDD WG is an initiative though that still seeks to capture all relevant raw data underpinning a publication, be it diffraction or not, as defined by its, the IUCr's, Commissions.
Please obviously feel able to share this with your XAFS Commission colleagues.

Best wishes and regards,
John
Prof John R Helliwell DSc
Chairman of the IUCr Diffraction Data Deposition Working Group