Workshop on Raw diffraction data reuse: the good, the bad and the challenging

Organized by

Loes Kroon-Batenburg (Netherlands), Selina Storm (Germany), John Helliwell (UK) and Brian McMahon (UK) for the IUCr Committee on Data

Programme book

Tuesday August 22 2023

Room 205, International Convention Centre, Melbourne, Australia

A major effort of the IUCr Diffraction Data Deposition Working Group (2011 to 2017) and now the IUCr Committee on Data since 2017 has been exploring the practicalities, the costs and benefits, and the opportunities for new crystallographic science arising from large-capacity data archives that have become available.  We think it timely to hold a full-day workshop aimed at: (1) discussing current practices in raw data archival and sharing, (2) educating those who generate and deal in crystallographic data on best practices in data reuse in various categories of crystallographic science by leading experts, (3) offering a summing up, including the role of IUCrData’s new Raw Data Letters. We expect attendees to learn about the opportunities for raw data reuse, including the use of raw data as test data sets for machine learning, and to achieve an understanding of how to effectively archive their own raw data to maximise the potential for data sharing and reuse in the future. This workshop will explore in detail the successes and challenges in practice of raw data sharing and reuse. Being a full day, it will complement the proposed microsymposium on "Raw diffraction data reuse: warts and all" in the Congress itself; most importantly the microsymposium will allow for the usual submission of up to four abstracts from anywhere in the world whereas the workshop is principally made up of invited speakers. Furthermore, the microsymposium will highlight the importance of databases. Of the workshop and the microsymposium the proposed keynote on the "European Photon and Neutron Open Science Cloud" (by Andy Götz of ESRF) is the major highlight, making it the world leading effort of this consortium of more than ten European synchrotron and X-ray laser radiation sources with raw data management and sharing.

Remote participation: The session will be accessible remotely via a Zoom meeting link. If you are interested in participating remotely, please register your interest by sending an email to [email protected]. Remote speakers and Chairs are indicated with an asterisk in the programme below.

Reminder: The CommDat user forum is at https://forums.iucr.org

Programme

Times are given in Australian Eastern Standard Time (AEST) (Melbourne) and Central European Summer Time (CEST) (Paris, Berlin).

Tuesday 22 August
Session 1: Facility and raw data archive providers Part I Chair: John R. Helliwell
08:20-08:30 (00:20-00:30)	Chair	Opening remarks
08:30-08:50 (00:30-00:50)	Andreas Moll (Australia)	Scientific computing and data management at the Australian Synchrotron	Abstract | Presentation (2.4 MB)
08:50-09:10 (00:50-01:10)	Anton Barty (Germany)	Managing and curating data flows at PETRA IV	Abstract | Presentation (5.8 MB)
09:10-09:30 (01:10-01:30)	* Bridget Murphy (Germany)	DAPHNE4NFDI: DAta from PHoton and Neutron Experiments for NFDI	Abstract | Presentation (3.2 MB)
09:30-09:50 (01:30-01:50)	Andy Götz (France)	Making the most of data from the ESRF	Abstract | Presentation (3.4 MB)
09:50-10:10 (01:50-02:10)	Coffee break
Session 2: Facility and raw data archive providers Part II Chair: * Selina Storm
10:10-10:40 (02:10-02:40)	Alun Ashton (Switzerland)	Scientific computing, data sharing and reuse at PSI	Abstract | Presentation (4.0 MB)
10:40-11:00 (02:40-03:00)	Genji Kurisu (Japan)	X-tal Raw Data Archive (XRDa): A crystallographic raw diffraction image archive in Asia	Abstract | Presentation (3.4 MB)
11:00-11:20 (03:00-03:20)	Fabio Dall'Antonia (Germany)	Handling of big data at the European XFEL	Abstract | Presentation (6.3 MB)
11:20-11:40 (03:20-03:40)	Wladek Minor (USA)	A subject specific repository for MX (proteindiffraction.org)	Abstract | Presentation (4.3 MB)
11:40-12:00 (03:40-04:00)	Alexandra Tolstikova (Germany)	Processing data in serial crystallography on-the-fly: what kind of raw data do we want to store?	Abstract | Presentation (2.1 MB)
12:00-12:40 (04:00-04:40)	Lunch Break
Session 3: Raw data reusers
3.1: Macromolecular crystallography Chair: John R. Helliwell
12:40-13:00 (04:40-05:00)	Gerard Bricogne (UK)	The raw, the cooked and the medium-rare: unmerged diffraction data as a rich source of opportunities for data re-use and improvements in both methods and results	Abstract | Presentation (3.2 MB)
13:00-13:20 (05:00-05:20)	David Aragao (UK)	Experiences with MX data reuse at Diamond	Abstract | Presentation (4.1 MB)
13:20-13:40 (05:20-05:40)	Eugene Krissinel (UK)	Raw data reuse: what it means for CCP4	Abstract | Presentation (3.8 MB)
13:40-14:00 (05:40-06:00)	* Melanie Vollmar (UK)	Reusing raw data for machine learning in MX	Abstract | Presentation (2.9 MB)
14:00-14:20 (06:00-06:20)	Tea break
3.2: Chemical crystallography Chair: Loes Kroon-Batenburg
14:20-14:40 (06:20-06:40)	Jim Britten (Canada)	Use of raw data for diffraction space visualization: What are we missing in an integrated HKL file?	Abstract | Presentation (2.0 MB) | Powerpoint (with embedded video) (225 MB)
14:40-15:00 (06:40-07:00)	Simon Coles (UK)	The increasing diversity of small molecule data: can one size fit all?	Abstract | Presentation (2.2 MB)
3.3: Powder diffraction Chair: Loes Kroon-Batenburg
15:00-15:20 (07:00-07:20)	Nicola Casati (Switzerland) and * Elena Boldyreva (Russia)	Powder diffraction raw data	Abstract | Presentation (2.9 MB) | Video presentation (39.7 MB)
15:20-15:40 (07:20-07:40)	Miguel A. G. Aranda (Spain)	Powder diffraction data sharing and reuse: advantages and possible practical obstacles	Abstract | Presentation (0.5 MB)
15:40-15:55 (07:40-07:55)	Loes Kroon-Batenburg (Netherlands) / * Selina Storm (Germany)	Summing up: the role of IUCrData’s new Raw Data Letters in serving all the above	Raw Data Letters (LKB) (0.5 MB) | Workshop summary (SS) (0.1 MB)
15:55 (07:55)	Close
The Congress Opening Ceremony is at 6 pm