WK.04  Research Data Management

The crystallographic community prides itself on its archiving of processed diffraction data and associated derived atomic coordinates. The natural extension is to extend this to primary i.e. raw diffraction data. The proposed workshop at ACA New Orleans 2017 would be the third of the IUCr's Diffraction Data Deposition Working Group (DDDWG), the first being at ECM27 in Bergen and the second being at ECM29 in Rovinj, focussed largely on the issues of securing raw diffraction data preservation wherever practical. So, along with the IUCr DDDWG open meetings the full calendar sequence is IUCr Madrid 2011, ACA Boston 2012, ECM Bergen 2012, ECM Warwick 2013 (this particular Workshop led by IUCr's COMCIFS), IUCr Montreal 2014 and ECM Rovinj 2015.


The workshop will be divided into two halves:

9:00 AM - 12:00 PM What every experimentalist needs to know about recording essential metadata of primary i.e. raw diffraction data

This will include: sample preparation and characterization; correct recording of instrument axes, correction factors, calibration - instrument manufacturers; attention to diffuse scattering or other interesting "metadata".

1:00 PM - 4:00 PM  Research Data Management policy mandates and requirements on Principal Investigators (PIs)

This will include metadata standardization; data repositories; primary data linking to publications.

The morning is aimed at participants learning and/or updating their knowledge and skills with respect to management of primary research data;

The afternoon is both policy-oriented and "hands-on", alerting participants to what they have to do, and how best to go about doing it, for management of primary research data.


Tentative speakers:

Herbert Bernstein

Steve Burley (PDB, Rutgers);

Simon Coles (UK's National Crystallography Service);

Simon Hodson (CODATA, Paris);

Loes Kroon-Batenburg (Utrecht University, Netherlands);

Wladek Minor (University of Virginia);

Marian Doletha Szebenyi (CHESS, Cornell University)


The workshop fee is $60 for everyone and lunch is included.  Preregistration is mandatory and should be included in your registration.

Workshop is sponsored, in part, by the International Union of Crystallography.



John R Helliwell, School of Chemistry, University of Manchester, M13 9PL, UK [email protected]

Brian McMahon, IUCr, 5 Abbey Square, Chester CH1 2HU, UK  [email protected]

Tom Terwilliger, Los Alamos National Laboratory, USA   [email protected] 




Research Data Management (sub-session)

For Synchrotron- and XFEL-based MX, high source brightness and the new generation of pixel array detectors raise big data, high performance computing and high performance networking issues in research data management for high data-rate MX.  Therefore there will be an optional early evening sub-session of the Research Data Management workshop from 5:15 pm to 7:15 pm before the reception to discuss the high-data-rate/high-performance-computing issues of research data management for MX that will include discussion of appropriate hardware choices and programming techniques that are useful in this context.  All registrants for the Research Data Management workshop are welcome to attend this workshop sub-session.

Organizers:   Herbert Bernstein ([email protected]), Robert Sweet ([email protected])