Crystallographic data

IUCr Diffraction Data Deposition Working Group


The Diffraction Data Deposition Working Group (DDDWG) has been established as an initiative of Sine Larsen, Immediate Past President of the IUCr, to address the growing calls within the crystallographic community for the deposition of primary diffraction images, with some mechanism that allows their retrieval and reanalysis by other scientists for such purposes as reanalysis, software and methods development, validation and review. The initial briefing for the Working Group, which has become incorporated into its terms of reference, is as follows

It is becoming increasingly important to deposit the raw data from scattering experiments; a lot of valuable information gets lost when only structure factors are deposited. A number of research centres, e.g. synchrotron and neutron facilities, are fully aware of the need and have established detector working groups addressing this issue.
The IUCr is the natural organization to lead the development of standards for the representation of data and associated metadata that can lead to the routine deposition of raw data. A Working Group on these matters has thereby been launched by the IUCr Executive Committee, to which the Working Group will report, to be Chaired by Professor John R. Helliwell. Its provisional title is 'Diffraction Data Deposition Working Group of the IUCr'.

The Group convened for the first time at the Madrid Congress, and launched a consultation programme that seeks to survey the perceived requirements for deposition and retrieval of primary experimental data from all the IUCr Commissions. While the main focus of the Working Group remains on diffraction images, it is useful to know what other categories of experimental data need to be treated in a parallel fashion - such knowledge can help to orchestrate workflows, metadata standards and other mechanisms to improve the management of experimental data across all of crystallography. The minutes of the inaugural meeting are posted in a separate thread viewtopic.php?f=21&t=54.

The Working Group is using phpbb forum software to structure its internal discussions and workings, and private forums have been established to facilitate communication between members of the working group, and between the wider group, largely Commission Chairs and alternates, who are part of the formal consultation group. There is also a public forum to allow the community at large to contribute to the discussion, to air their individual concerns and views, and to interact with the Working Group. Please do participate.