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

[Matt Newville]

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/.  There are a few example data
files using the proposed layout at
https://millenia.cars.aps.anl.gov/nxxas/nexus_xas.html.  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>
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