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Re: [dddwg] All set for 2015 DDDWG Workshop

Dear all,
thank you to Brian and John for organising this workshop. I found it very interesting and learned a lot. I hope I can meet some of you again in the future to share notes about progress. I will definitely look closer at what is happening at the IUCr concerning data and specifically the CIFS format.
I am back at my desk while some of you are still enjoying the conference and the other attractions in Rovinj. I would like to report back on what I have learned from all of you. I notice some of the presentations are missing from the dropbox folder. Could these presentations be made available asap so we can study them while the workshop is still fresh in our minds? Thanks a lot.
Kind regards
Andy
On 20/08/2015 10:45, Brian McMahon wrote:> This is just a brief note to remind all subscribers to the DDDWG list> of the Workshop this weekend at ECM29. Thanks to the generous support> of a number of sponsors, we're able to broadcast this as a live> webfeed; so, even if you can't make it to Rovinj, please check out> the 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 some> or all of the sessions.>> (If you *are* attending the ECM, and haven't registered for the> Workshop, there's stil time to do so by emailing> registrationECM29@globtour.hr, or just come along on the day.)>> The theme of this year's Workshop is expressed in the Welcome notes> for the programme, reproduced below. We have an amazing line-up> of speakers, and this promises to be not only an enjoyable but also an> important event of the DDDWG.>> WELCOME>> This is the second full Workshop of the IUCr Diffraction Data> Deposition Working Group (DDDWG). It follows a very successful> meeting in Bergen in 2012 (programme and presentations are available> at http://www.iucr.org/resources/data/dddwg/bergen-workshop). It is> also a natural successor to the Crystallographic Information> and 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 routine> deposition of diffraction images, and explored some of the practical> and cost implications of such a strategy. This led to a number of> special 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 in> August 2014 concluded that there were promising movements towards> widespread deposition of raw (otherwise known as `primary') data, but> that there were still a number of limiting factors. (1) Since there is> no obvious single institution which will archive all crystallographic> raw data, the initial strategy should be the encouragement of> voluntary deposition in locations most convenient for authors> (e.g. synchrotron and other instrument facilities,> university and institutional repositories, domain repositories such as> the Australian Synchrotron.Store). (2) Search and discovery functions> across diverse locations would depend on common metadata identifying> and describing data sets. The obvious candidate for an identifier is> the Digital Object Identifier (DOI), because of the existing machinery> to register and share DOI information. (3) Because molecular/atomic> structural studies increasingly rely on a range of technologies and> techniques, it would be desirable to harmonise metadata descriptions> across as many such technologies as possible. Studying the> `arrangement of atoms' in its most general sense - as well as> diffraction, spectroscopy and microscopy - has long been recognized> as fitting within the remit of the IUCr.>> While `metadata' enters the discussion in the context of building> distributed systems for search/discover, identification and retrieval> of data sets, it rapidly becomes apparent that there is much more to> metadata than that. `Metadata' is variously defined, but the general> sense is that it is the information that is needed to make sense of> data, to allow its reuse, validation and critical analysis. Yet such> `information' is itself data - data that collectively open doors to> further avenues of study, and even new scientific insight. Standard> uncertainties on atomic positions modify the weights that should be> given to structural models collected in databases, and so subtly> affect our understanding of chemical bonding or biological function> (e.g. in knowledge-based research using the Cambridge> Structural Database or Protein Data Bank). The raw intensities> ignored in models based solely on Bragg peaks (i.e. diffuse> scattering) can now be reanalysed to provide insights into correlated> disorder. Comparison of structural models derived from X-ray> crystallography or from NMR can deepen understanding of protein> structure and dynamics. Analysis of raw diffraction intensities from> different experiments can yield examples of systematic bias (or, in> extreme examples, dishonest practice).>> Overall, the richer the metadata available to the scientist, the> greater the potential for new discoveries. Crystallography is> exceptional in the richness and granularity of metadata descriptors> already available, mostly in diffraction-based research, and largely> owing to the data dictionaries developed within the Crystallographic> Information Framework (CIF), as so clearly shown in the Warwick> Symposium. (That said, the achievements of other research communities> in making available their data - such as the astronomers - should> also be recognized. Our enthusiastic participation in organisations> such as the International Council for Science (ICSU) and its Committee> on Data (CODATA) is vital, both to represent crystallography, and to> learn of best practice from other research communities.)>> This two-day Workshop will survey the many uses already being made of> crystallographic metadata, especially where associated with raw data> capture, analysis and reuse. We will identify areas where better> metadata descriptors are required, and we shall begin to look at the> challenges of defining new metadata, especially in studies which> do not have the clean, well-defined parameters of classical> single-crystal or powder diffraction experiments. Some of the biggest> challenges being faced are at the centralised synchrotron (and X-ray> laser) and neutron facilities, where colossal quantities of> diffraction, spectroscopy and especially microscopy raw data are being> generated, and also in the databases which must organise and protect> access to the fruits of all our researches in perpetuity.>> We look forward to your active participation. We are grateful to our> sponsors, who have made possible the web streaming and video recording> of proceedings, so that we can reach a wider audience and provide a> permanent record of the content of these two days. We shall enjoy> the warm-hearted hospitality of our Croatian hosts in this beautiful> location, and to whom we are indebted for their energetic and> efficient logistical preparations. We welcome you to Rovinj, and to> this latest IUCr DDDWG Workshop.>> John Helliwell> Brian McMahon> _________________________________________________________________________> Brian McMahon                                       tel: +44 1244 342878> Research and Development Officer                    fax: +44 1244 314888> International Union of Crystallography            e-mail:  bm@iucr.org> 5 Abbey Square, Chester CH1 2HU, England>>> _______________________________________________> dddwg mailing list> dddwg@iucr.org> http://mailman.iucr.org/cgi-bin/mailman/listinfo/dddwg

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