[Ifeffit] Plotting chi(k) linear combination fit in energy
daughertyee at gmail.com
Mon Jul 20 21:09:45 CDT 2015
Sorry that I did not explain that clearly. Matt Newville's interpretation is correct.
> On Jul 20, 2015, at 19:41, Matt Newville <newville at cars.uchicago.edu> wrote:
> I think Ellen wants to first do a linear combination fit with chi(k) data and then look at what that combination of spectral components would look like for the XANES region. It seems like a fine idea to me.
> Off the top of my head I don't know the easiest way to do this. I don't think there is a single button for that, but I've been known to miss hidden features in Athena for years.
>> On Jul 20, 2015 8:16 PM, "Scott Calvin" <scalvin at sarahlawrence.edu> wrote:
>> Hi Ellen,
>> Either I’m not understanding what you’re trying to do, or what you’re trying to do doesn’t make sense.
>> XANES is generally plotted as mu(E) or norm(E). To get from norm(E) to chi(k), two things must be done: a smooth background must be subtracted from norm(E), and E has to be converted to k. The conversion from E to k is reversible, but the background subtraction is not, since chi(k) is meant to be background independent. You therefore cannot, in principle, plot chi(k) data as norm(E).
>> —Scott Calvin
>> Sarah Lawrence College
>>> On Jul 20, 2015, at 7:48 PM, Ellen Daugherty <ellen.daugherty at colostate.edu> wrote:
>>> I was unable to find an example of this question in the archive, but please let me know if it has already been addressed. I would like to plot the results of linear combination fits performed in chi(k) in energy space to compare them to XANES fits. When I try to plot the saved fit in energy, I get a message saying: "chi data cannot be plotted in energy." Is there any way to do this other than to use Excel to scale the weights of the standards? This would be exhausting to perform for combinatorial fits. I am using Athena in Demeter 0.9.20 on Windows 7. I have attached a sample and a few standards for aid in addressing the issue.
>>> Thank you!
>>> Ph.D. Candidate
>>> Research Assistant, Borch Lab
>>> Department of Chemistry
>>> Colorado State University
>>> <Sample.nor><Standard 1.nor><Standard 2.nor><Standard 3.nor>_______________________________________________
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