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IUCr working group: Diffraction Data Deposition

IUCr working group: Diffraction Data Deposition. Members Steve Androulakis (TARDIS representative) John R. Helliwell (IUCr, Chairman of IUCr Journals commission -2005, chair) Loes Kroon-Batenburg (Data processing software) Brian McMahon (IUCr CODATA representative)

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IUCr working group: Diffraction Data Deposition

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  1. IUCr working group: Diffraction Data Deposition • Members • Steve Androulakis (TARDIS representative) • John R. Helliwell (IUCr, Chairman of IUCr Journals commission -2005, chair) • Loes Kroon-Batenburg (Data processing software) • Brian McMahon (IUCr CODATA representative) • John Westbrook (wwPDB representative) • Sol Grunner (Diffuse scattering, CHESS director) • H.J. Weyer (SR and neutron facility representative) • Consultants • Alun Ashton (Diamond, data archive leader) • Herbert Bernstein • Frances Bernstein • Gerard Bricogne • Bernhard Rupp • Terms of reference • 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 centers, 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.

  2. IUCr working group: Diffraction Data Deposition • Reasons for retaining data sets (Helliwell and McMahon: Information Services&Use 30(2010)31 ) • enhance the scientific reproducibility of a scientific experiment • verify or support the validity of deductions from an experiment • safeguard against error and against fraud • allow other scholars to conduct further research based on experiments already conducted • allow reanalysis at a later date, especially to extract ‘new’ science as new techniques are developed • provide example material for teaching and learning • provide long-term preservation of experimental results and future access to them • permit systematic collection for comparative studies

  3. IUCr working group: Diffraction Data Deposition • Goals • collect related information • identify steps forward • create a roadmap for short, medium and longer term with appropriate milestones to measure progress towards archiving and making available all relevant scientific data associated with a literature publication or a completed structure deposition. • the roadmap would be discussed on an annual basis via a workshop or workshops at one of or each of the IUCr Congress or regional associate conferences (ACA, ASCA,ECM). • As an immediate action each commission is requested to select one or more exemplar publications and to arrange for the full metadata and raw data to be provided with it/them.

  4. IUCr working group: Diffraction Data Deposition • Action of PaN-data • Official reaction from PaN-data towards IUCr (strong expression of interest, support, ...) Point to existing PaN-data documents, links into IUCR forum • further possible next steps: • Proposal to IUCr to present the PaN-data ODI (about 1/2d). Not a sales talk but detailed presentation with feedback. Could be a workshop or a session as part of an IUCr conference? • Invitation of IUCr, ESUO (synchrotron users), BioStruct to participate as  observers in PaN-data meetings?

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