Re: [ExPaNDS-WP2] RDA Plenary in Salzburg, Oct 23

  • Simon Coles's picture

    Author: Simon Coles

    Date: 08 Jun, 2023

    Andy et al.,
    A very good example of dark data in crystallography is from ‘soaking’. Many trials and screens will be performed when trying to soak a solution of something into a crystal – and then get the structure of host and guest combined. In Life Sciences this looks at protein binding etc. In chemical sciences I am using this to determine the structure of analytes that cant be crystallised (oils, gases, minute amounts) by soaking them into a porous host. This is largely manual and many trials will be performed to find the optimal conditions to soak a guest and get the best possible composite structure. At each iteration we ‘learn’ about the behaviour of the analyte and eventually come up with the best possible result. It is only ever the final result that is published / made available. I’ve got a lot of in-house and Diamond data that is not likely to see the light of day, but in principle a) charts how we got to the result and b) could be used to much better understand the soaking process (and its effect on diffraction data).
    This is just an example that is current in some of my work – it would be a very interesting and useful exercise to draw up a list of key dark data…I have begun to do this in part due to working with IUCr Commdat but would be keen to work with different organisations to make this a bigger, more formal thing…
    Simon Coles FRSC, SFHEA.
    Professor of Structural Chemistry.
    Director, UK National Crystallography Service (
    Director, UK Physical Sciences Data-science Service (
    School of Chemistry, Faculty of Engineering and Physical Sciences,
    University of Southampton. Southampton, SO17 1BJ. UK.
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    From: andy.gotz via Research data needs of the Photon and Neutron Science community IG <***@***.***>
    Date: Thursday, 8 June 2023 at 12:58
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    Subject: [rda-rdnpnsc-ig] Re: [ExPaNDS-WP2] RDA Plenary in Salzburg, Oct 23
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    Hi Brian,
    no problem to add me as speaker.
    It would be good to find some examples of FAIR data and dark data. I
    wonder if John or Kamil can help with examples from their communities.

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