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 <newvi...@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$> > > > > _______________________________________________ > Ifeffit mailing list > Ifeffit@millenia.cars.aps.anl.gov > > https://urldefense.com/v3/__http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit__;!!K-Hz7m0Vt54!kMFKt35rA0N6RTvxlblky6bO9JXBO8OrG0-1fASPtZRZgMioM0kN4pXZ8yciGaDW8EP7Ap43KgPKx1UZvXteSQ$ > Unsubscribe: > https://urldefense.com/v3/__http://millenia.cars.aps.anl.gov/mailman/options/ifeffit__;!!K-Hz7m0Vt54!kMFKt35rA0N6RTvxlblky6bO9JXBO8OrG0-1fASPtZRZgMioM0kN4pXZ8yciGaDW8EP7Ap43KgPKx1VT4Ccjqg$ >
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