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[dddwg] All set for 2015 DDDWG Workshop

  • To: dddwg@iucr.org
  • Subject: [dddwg] All set for 2015 DDDWG Workshop
  • From: Brian McMahon <bm@iucr.org>
  • Date: Thu, 20 Aug 2015 09:45:42 +0100
This is just a brief note to remind all subscribers to the DDDWG listof the Workshop this weekend at ECM29. Thanks to the generous supportof a number of sponsors, we're able to broadcast this as a livewebfeed; so, even if you can't make it to Rovinj, please check outthe full timetable at
    http://www.iucr.org/resources/data/dddwg/rovinj-workshop
where you will also find a link to the webfeed, and join us for someor all of the sessions.
(If you *are* attending the ECM, and haven't registered for theWorkshop, there's stil time to do so by emailingregistrationECM29@globtour.hr, or just come along on the day.)
The theme of this year's Workshop is expressed in the Welcome notesfor the programme, reproduced below. We have an amazing line-upof speakers, and this promises to be not only an enjoyable but also animportant event of the DDDWG.
WELCOME
This is the second full Workshop of the IUCr Diffraction DataDeposition Working Group (DDDWG). It follows a very successfulmeeting in Bergen in 2012 (programme and presentations are availableat http://www.iucr.org/resources/data/dddwg/bergen-workshop). It isalso a natural successor to the Crystallographic Informationand Data Management Symposium at Warwick University in 2013,amplifying and building on many of the topics discussed there(http://www.iucr.org/resources/cif/comcifs/symposium-2013).
The Bergen Workshop surveyed the potential benefits of routinedeposition of diffraction images, and explored some of the practicaland cost implications of such a strategy. This led to a number ofspecial articles published in Acta Crystallographica Section D that provided a detailed analysis of many of the issues involved.
A meeting of the Working Group at the IUCr Congress in Montreal inAugust 2014 concluded that there were promising movements towardswidespread deposition of raw (otherwise known as `primary') data, butthat there were still a number of limiting factors. (1) Since there isno obvious single institution which will archive all crystallographicraw data, the initial strategy should be the encouragement ofvoluntary deposition in locations most convenient for authors(e.g. synchrotron and other instrument facilities,university and institutional repositories, domain repositories such asthe Australian Synchrotron.Store). (2) Search and discovery functionsacross diverse locations would depend on common metadata identifyingand describing data sets. The obvious candidate for an identifier isthe Digital Object Identifier (DOI), because of the existing machineryto register and share DOI information. (3) Because molecular/atomicstructural studies increasingly rely on a range of technologies andtechniques, it would be desirable to harmonise metadata descriptionsacross as many such technologies as possible. Studying the`arrangement of atoms' in its most general sense - as well asdiffraction, spectroscopy and microscopy - has long been recognizedas fitting within the remit of the IUCr.
While `metadata' enters the discussion in the context of buildingdistributed systems for search/discover, identification and retrievalof data sets, it rapidly becomes apparent that there is much more tometadata than that. `Metadata' is variously defined, but the generalsense is that it is the information that is needed to make sense ofdata, to allow its reuse, validation and critical analysis. Yet such`information' is itself data - data that collectively open doors tofurther avenues of study, and even new scientific insight. Standarduncertainties on atomic positions modify the weights that should begiven to structural models collected in databases, and so subtlyaffect our understanding of chemical bonding or biological function(e.g. in knowledge-based research using the CambridgeStructural Database or Protein Data Bank). The raw intensitiesignored in models based solely on Bragg peaks (i.e. diffusescattering) can now be reanalysed to provide insights into correlateddisorder. Comparison of structural models derived from X-raycrystallography or from NMR can deepen understanding of proteinstructure and dynamics. Analysis of raw diffraction intensities fromdifferent experiments can yield examples of systematic bias (or, inextreme examples, dishonest practice).
Overall, the richer the metadata available to the scientist, thegreater the potential for new discoveries. Crystallography isexceptional in the richness and granularity of metadata descriptorsalready available, mostly in diffraction-based research, and largelyowing to the data dictionaries developed within the CrystallographicInformation Framework (CIF), as so clearly shown in the WarwickSymposium. (That said, the achievements of other research communitiesin making available their data - such as the astronomers - shouldalso be recognized. Our enthusiastic participation in organisationssuch as the International Council for Science (ICSU) and its Committeeon Data (CODATA) is vital, both to represent crystallography, and tolearn of best practice from other research communities.)
This two-day Workshop will survey the many uses already being made ofcrystallographic metadata, especially where associated with raw datacapture, analysis and reuse. We will identify areas where bettermetadata descriptors are required, and we shall begin to look at thechallenges of defining new metadata, especially in studies whichdo not have the clean, well-defined parameters of classicalsingle-crystal or powder diffraction experiments. Some of the biggestchallenges being faced are at the centralised synchrotron (and X-raylaser) and neutron facilities, where colossal quantities ofdiffraction, spectroscopy and especially microscopy raw data are beinggenerated, and also in the databases which must organise and protectaccess to the fruits of all our researches in perpetuity. 
We look forward to your active participation. We are grateful to oursponsors, who have made possible the web streaming and video recordingof proceedings, so that we can reach a wider audience and provide apermanent record of the content of these two days. We shall enjoythe warm-hearted hospitality of our Croatian hosts in this beautifullocation, and to whom we are indebted for their energetic andefficient logistical preparations. We welcome you to Rovinj, and tothis latest IUCr DDDWG Workshop.
John HelliwellBrian McMahon_________________________________________________________________________Brian McMahon                                       tel: +44 1244 342878Research and Development Officer                    fax: +44 1244 314888International Union of Crystallography            e-mail:  bm@iucr.org5 Abbey Square, Chester CH1 2HU, England

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