Hi Bruce,
To clarify this further, I am peak fitting a number of peaks under the carbon edge. For example, I know from the literature that the 1s-p transition for the C=C should be located between 284.5 to 285.5 eV, so I would fit a peak at about 285 eV to start with. I would then move on to fitting additional peaks based on their literature values with what I know about the material/where obvious peaks are in the NEXAFS.
The problem now comes when I tell Athena to fit, it will start to move the peaks all over the place to obtain the best fit, typically placing them in locations where functionalities don't appear under the NEXAFS. In other words, it would move peaks away from where I would expect them to be based on the literature. This can be partially stopped by fixing all but one peak, fitting it and then and applying this procedure to every peak multiple times.
What I was wondering is if Athena has the ability to set a range that each peak is allowed to move, i.e., the C=C center would be restricted to values between 284.5-285.5 eV. Hence I could set up the ranges and fit quickly based on those.
Cheers,
Ken Latham
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Today's Topics:
1. Setting ranges in peak fitting Athena (Kenneth Latham)
2. Re: Setting ranges in peak fitting Athena (Ravel, Bruce)
3. Re: Setting ranges in peak fitting Athena (Matt Newville)
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Message: 1
Date: Fri, 24 Jul 2015 00:14:18 +0000
From: Kenneth Latham
To: "ifeffit@millenia.cars.aps.anl.gov"
Subject: [Ifeffit] Setting ranges in peak fitting Athena
Message-ID:
Content-Type: text/plain; charset="iso-8859-1"
Hi Bruce,
Is it possible to set a range of values that the the center (or any other values) can be between for line shapes when peak fitting in Athena? Similar to what you can do in CasaXPS.
If not, do you know of a program that can handle NEXAFS peak fitting and has that feature?
Cheers,
Ken
------------------------------
Message: 2
Date: Fri, 24 Jul 2015 13:14:03 +0000
From: "Ravel, Bruce"
To: XAFS Analysis using Ifeffit
Subject: Re: [Ifeffit] Setting ranges in peak fitting Athena
Message-ID:
Content-Type: text/plain; charset="us-ascii"
Hi Ken,
I'm sorry, but I don't quite understand your question. And I have no idea what casaXPS is, so that reference doesn't help me.
Are you asking whether you can put gaps in the fit range?
B
On July 23, 2015, at 8:16 PM, Kenneth Latham wrote:
Hi Bruce,
Is it possible to set a range of values that the the center (or any other values) can be between for line shapes when peak fitting in Athena? Similar to what you can do in CasaXPS.
If not, do you know of a program that can handle NEXAFS peak fitting and has that feature?
Cheers,
Ken
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