Exporting XANES data as a .csv file
Dear, all, I am a new XAS user. I have done preprocessing of my data in Athena and have been trying to export the XANES data as a .csv file. I would like to fit the pre-peak region to pseudo-Voigt line shapes to extract approximate relative intensities of various transitions (A1, A2, A3, and B). Attached is a screenshot from an article for your reference ( https://doi.org/10.1021/jp981644k). Is it possible to do so in Athena? Any help would be appreciated. Kind regards, Kumar [image: image.png] -- [image: University of Auckland (UOA) - WEGO-ITN] *Kumar Debajyoti Jena* *M.Tech (IIT Kanpur)* *Ph.D. Student* Department of Chemical and Materials Engineering Faculty of Engineering The University of Auckland Mob: *(+64) 225155447* *THERE IS NO PLAN*ET *B*. Please think of the environment before you print this email.
It is possible with the Peak Fit menu item however, you might wish to try
xraylarch instead as it has a lot of useful tools for peak fitting of this
kind.
Carlo
On Wed, Apr 12, 2023 at 10:53 PM Kumar Jena
Dear, all, I am a new XAS user. I have done preprocessing of my data in Athena and have been trying to export the XANES data as a .csv file. I would like to fit the pre-peak region to pseudo-Voigt line shapes to extract approximate relative intensities of various transitions (A1, A2, A3, and B). Attached is a screenshot from an article for your reference ( https://doi.org/10.1021/jp981644k).
Is it possible to do so in Athena?
Any help would be appreciated. Kind regards, Kumar
[image: image.png] -- [image: University of Auckland (UOA) - WEGO-ITN] *Kumar Debajyoti Jena* *M.Tech (IIT Kanpur)* *Ph.D. Student* Department of Chemical and Materials Engineering Faculty of Engineering The University of Auckland Mob: *(+64) 225155447* *THERE IS NO PLAN*ET *B*. Please think of the environment before you print this email. _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
-- Carlo U. Segre (he/him) -- Duchossois Leadership Professor of Physics Professor of Materials Science & Engineering Director, Center for Synchrotron Radiation Research and Instrumentation Illinois Institute of Technology Voice: 312.567.3498 Fax: 312.567.3494 segre@iit.edu http://phys.iit.edu/~segre segre@debian.org
Thank you, Prof. Segre.
I appreciate your fast response.
Kind regards,
Kumar
On Thu, 13 Apr 2023 at 16:15, Carlo Segre
It is possible with the Peak Fit menu item however, you might wish to try xraylarch instead as it has a lot of useful tools for peak fitting of this kind.
Carlo
On Wed, Apr 12, 2023 at 10:53 PM Kumar Jena
wrote: Dear, all, I am a new XAS user. I have done preprocessing of my data in Athena and have been trying to export the XANES data as a .csv file. I would like to fit the pre-peak region to pseudo-Voigt line shapes to extract approximate relative intensities of various transitions (A1, A2, A3, and B). Attached is a screenshot from an article for your reference ( https://doi.org/10.1021/jp981644k).
Is it possible to do so in Athena?
Any help would be appreciated. Kind regards, Kumar
[image: image.png] -- [image: University of Auckland (UOA) - WEGO-ITN] *Kumar Debajyoti Jena* *M.Tech (IIT Kanpur)* *Ph.D. Student* Department of Chemical and Materials Engineering Faculty of Engineering The University of Auckland Mob: *(+64) 225155447* *THERE IS NO PLAN*ET *B*. Please think of the environment before you print this email. _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
-- Carlo U. Segre (he/him) -- Duchossois Leadership Professor of Physics Professor of Materials Science & Engineering Director, Center for Synchrotron Radiation Research and Instrumentation Illinois Institute of Technology Voice: 312.567.3498 Fax: 312.567.3494 segre@iit.edu http://phys.iit.edu/~segre segre@debian.org
_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
-- [image: University of Auckland (UOA) - WEGO-ITN] *Kumar Debajyoti Jena* *M.Tech (IIT Kanpur)* *Ph.D. Student* Department of Chemical and Materials Engineering Faculty of Engineering The University of Auckland Mob: *(+64) 225155447* ***THERE IS NO PLAN*ET *B*. Please think of the environment before you print this email.
Hi Kumar,
Just to echo Carlo's suggestion, you can import the Athena project into XAS
Viewer and do the pre-edge peak fitting there. Pre-edge peak fitting is
really significantly better in XAS Viewer than in Athena. There are more
lineshapes available (including a non-pseudo Voigt) choices, and you can
place upper/lower bounds on each variable in the fit. The Pre-Edge Peak
panel starts by wanting to define a "baseline" function describing the main
edge -- typically a line + a Lorentzian, and then you can add peaks from
there.
There is a video on using this at
https://www.youtube.com/watch?v=bd7PgaDpVc0
On Wed, Apr 12, 2023 at 10:53 PM Kumar Jena
Dear, all, I am a new XAS user. I have done preprocessing of my data in Athena and have been trying to export the XANES data as a .csv file. I would like to fit the pre-peak region to pseudo-Voigt line shapes to extract approximate relative intensities of various transitions (A1, A2, A3, and B). Attached is a screenshot from an article for your reference ( https://doi.org/10.1021/jp981644k).
Is it possible to do so in Athena?
Any help would be appreciated. Kind regards, Kumar
[image: image.png] -- [image: University of Auckland (UOA) - WEGO-ITN] *Kumar Debajyoti Jena* *M.Tech (IIT Kanpur)* *Ph.D. Student* Department of Chemical and Materials Engineering Faculty of Engineering The University of Auckland Mob: *(+64) 225155447* *THERE IS NO PLAN*ET *B*. Please think of the environment before you print this email. _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
-- --Matt Newville <newville at cars.uchicago.edu> 630-327-7411
Hi Matt,
Thank you for taking time to reply.
Really appreciate it. And the video lecture is super helpful.
Kind regards,
Kumar
On Fri, 14 Apr 2023, 12:08 am Matt Newville,
Hi Kumar,
Just to echo Carlo's suggestion, you can import the Athena project into XAS Viewer and do the pre-edge peak fitting there. Pre-edge peak fitting is really significantly better in XAS Viewer than in Athena. There are more lineshapes available (including a non-pseudo Voigt) choices, and you can place upper/lower bounds on each variable in the fit. The Pre-Edge Peak panel starts by wanting to define a "baseline" function describing the main edge -- typically a line + a Lorentzian, and then you can add peaks from there.
There is a video on using this at https://www.youtube.com/watch?v=bd7PgaDpVc0
On Wed, Apr 12, 2023 at 10:53 PM Kumar Jena
wrote: Dear, all, I am a new XAS user. I have done preprocessing of my data in Athena and have been trying to export the XANES data as a .csv file. I would like to fit the pre-peak region to pseudo-Voigt line shapes to extract approximate relative intensities of various transitions (A1, A2, A3, and B). Attached is a screenshot from an article for your reference ( https://doi.org/10.1021/jp981644k).
Is it possible to do so in Athena?
Any help would be appreciated. Kind regards, Kumar
[image: image.png] -- [image: University of Auckland (UOA) - WEGO-ITN] *Kumar Debajyoti Jena* *M.Tech (IIT Kanpur)* *Ph.D. Student* Department of Chemical and Materials Engineering Faculty of Engineering The University of Auckland Mob: *(+64) 225155447* *THERE IS NO PLAN*ET *B*. Please think of the environment before you print this email. _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
-- --Matt Newville <newville at cars.uchicago.edu> 630-327-7411 _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
participants (3)
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Carlo Segre
-
Kumar Jena
-
Matt Newville