[Ifeffit] request for comments on XDI and NeXuS data formatting

[John J Rehr]

Hi Matt et al.

  The improved NeXuS format for XAS data looks fine  to me. Good idea.  But
it makes me wonder whether
a similar formatting  for theoretical XAS data would be useful, especially
for analysis purposes.

  Cheers,
  John

  Cheers,
  John

On Sun, Aug 6, 2023 at 11:45 PM Matt Newville <newville at cars.uchicago.edu>
wrote:

> Hi Folks,
>
> As some of you are aware, there is a Q2XAFS meeting in a few weeks. I will
> be presenting some work on using NeXuS and HDF5 to store and distribute XAS
> data.  This builds on and closely follows the XDI format from Bruce Ravel.
>
>
> While XDI is a great way to represent a single XAS spectrum, it is not
> able to contain multiple spectra.  It also is not very specific about how
> to deal with data files with a large number (say, > 20) columns as might be
> found coming from many beamlines with multi-element detectors.   I think
> that many of us are starting to see the need to regularly provide "raw" or
> "nearly raw" data as supplementary data for published articles or as part
> of datasets made available under FAIR data principles.   While XDI could be
> one way to do that, I think it is also reasonable to reconsider formats
> other than plaintext files holding one spectrum.
>
> As I am preparing to present this, I've put together something like a blog
> post on a proof-of-concept for a NeXuS file format based on XDI at
> https://millenia.cars.aps.anl.gov/nxxas/
> <https://urldefense.com/v3/__https://millenia.cars.aps.anl.gov/nxxas/__;!!K-Hz7m0Vt54!kMFKt35rA0N6RTvxlblky6bO9JXBO8OrG0-1fASPtZRZgMioM0kN4pXZ8yciGaDW8EP7Ap43KgPKx1WyX9Np-g$>.
> There are a few example data files using the proposed layout at
> https://millenia.cars.aps.anl.gov/nxxas/nexus_xas.html
> <https://urldefense.com/v3/__https://millenia.cars.aps.anl.gov/nxxas/nexus_xas.html__;!!K-Hz7m0Vt54!kMFKt35rA0N6RTvxlblky6bO9JXBO8OrG0-1fASPtZRZgMioM0kN4pXZ8yciGaDW8EP7Ap43KgPKx1V12lXMVw$>.
> There is also a Pull Request in with the NeXuS developers for this.
>
> If you are interested and have time over the next week or two, please read
> the pages above and let me know your thoughts on this.  I know that not
> everyone is interested in this, but I also know that some who might be
> interested are not able to attend Q2XAFS.  I think the discussion on this
> topic should be as wide as possible, which is why I am posting this here
> and before the meeting.
>
> Thanks,
>
> --Matt Newville <newville at cars.uchicago.edu
> <https://urldefense.com/v3/__http://cars.uchicago.edu__;!!K-Hz7m0Vt54!kMFKt35rA0N6RTvxlblky6bO9JXBO8OrG0-1fASPtZRZgMioM0kN4pXZ8yciGaDW8EP7Ap43KgPKx1WDPX86OA$>
> >
>
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