You might also consider the method given in: Manceau, A., Marcus, M. A., Grangeon, S. (2012) "Determination of Mn valence states in mixed-valent magnanates by XANES spectroscopy", American Mineralogist 97,816-827 (not that I'm plugging my own work or anything :-) ) Marcus, M. A. On 8/9/2012 7:53 AM, Enyuan Hu wrote:

Hi Dominik,

Thank you so much for your quick response. Indeed, it's really nice fitting according to your result. But my situation seems a little bit different as I'm dealing with the Mn XANES data and there're doublets and sometimes triplets in the pre-edge. Actually, I might as well explain my interest of doing such fitting. I read in the paper _(F Farges, PHYSICAL REVIEW B 71, 155109 (2005))_ that the centroid of pre-edge peak is a more accurate measurement of the oxidation state of the element of interest, compared to the more conventional inflection point or half-way method. So I was trying to follow the paper and see if it also works for my samples. Anyway, thanks again for your help!

Enyuan

On Thu, Aug 9, 2012 at 9:11 AM, mailto:ifeffit-request@millenia.cars.aps.anl.gov> wrote:

Send Ifeffit mailing list submissions to ifeffit@millenia.cars.aps.anl.gov mailto:ifeffit@millenia.cars.aps.anl.gov

To subscribe or unsubscribe via the World Wide Web, visit http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit or, via email, send a message with subject or body 'help' to ifeffit-request@millenia.cars.aps.anl.gov mailto:ifeffit-request@millenia.cars.aps.anl.gov

You can reach the person managing the list at ifeffit-owner@millenia.cars.aps.anl.gov mailto:ifeffit-owner@millenia.cars.aps.anl.gov

When replying, please edit your Subject line so it is more specific than "Re: Contents of Ifeffit digest..."

Today's Topics:

1. Re: question for ifeffit mailing list - ATHENA NORMALIZATION (Marie Zwetsloot) 2. Re: question for ifeffit mailing list - ATHENA NORMALIZATION (Scott Calvin) 3. pre-edge centroid (Enyuan Hu) 4. Re: pre-edge centroid (Dominik Samuelis)

----------------------------------------------------------------------

Message: 1 Date: Wed, 8 Aug 2012 13:17:59 -0400 From: Marie Zwetsloot mailto:mjz56@cornell.edu> To: ifeffit@millenia.cars.aps.anl.gov mailto:ifeffit@millenia.cars.aps.anl.gov Subject: Re: [Ifeffit] question for ifeffit mailing list - ATHENA NORMALIZATION Message-ID: mailto:1-w4U3vk7DdNU_CUkGpK-1vJ3ioOR_CSvkj4UeCXw@mail.gmail.com> Content-Type: text/plain; charset="iso-8859-1"

Hi Scott Calvin,

Thanks for your help. Yes, this is as far as my pre- and post-edge range go. I realized I should have made them longer; it was my first time doing this and wasnt aware that i should lengthen my pre and post-edge for later on analysis. This will be good lesson for the future.

So you would not recommend doing linear combination fitting? I was planning on trying it out.. But I wouldnt want to do it if with my pre- and post-edge range, I am bound to derive wrong conclusions from the data.

Best, Marie

Hello all, I have done pre-edge fitting of Ti in multiferroic ceramics with Athena. I have selected error function for the "background" and alternatively Lorenztian or Gaussian function for *several* peaks, and Athena has worked quite well. The point is to do it with some systematic procedure, and fixing some parameters, instead of letting them being free in each step. Certainly, Athena doesn't have the pseudo-Voigt function. Try to do this way, Enyuan. I think Bruce has commented something about this way sometime ago, but I am not sure. Regards Maria Elena 2012/8/9 Enyuan Hu

Hi Dominik,

Thank you so much for your quick response. Indeed, it's really nice fitting according to your result. But my situation seems a little bit different as I'm dealing with the Mn XANES data and there're doublets and sometimes triplets in the pre-edge. Actually, I might as well explain my interest of doing such fitting. I read in the paper *(F Farges, PHYSICAL REVIEW B 71, 155109 (2005))* that the centroid of pre-edge peak is a more accurate measurement of the oxidation state of the element of interest, compared to the more conventional inflection point or half-way method. So I was trying to follow the paper and see if it also works for my samples. Anyway, thanks again for your help!

Enyuan

On Thu, Aug 9, 2012 at 9:11 AM,

...

wrote:

...

Send Ifeffit mailing list submissions to ifeffit@millenia.cars.aps.anl.gov

To subscribe or unsubscribe via the World Wide Web, visit http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit or, via email, send a message with subject or body 'help' to ifeffit-request@millenia.cars.aps.anl.gov

You can reach the person managing the list at ifeffit-owner@millenia.cars.aps.anl.gov

When replying, please edit your Subject line so it is more specific than "Re: Contents of Ifeffit digest..."

Today's Topics:

1. Re: question for ifeffit mailing list - ATHENA NORMALIZATION (Marie Zwetsloot) 2. Re: question for ifeffit mailing list - ATHENA NORMALIZATION (Scott Calvin) 3. pre-edge centroid (Enyuan Hu) 4. Re: pre-edge centroid (Dominik Samuelis)

----------------------------------------------------------------------

Message: 1 Date: Wed, 8 Aug 2012 13:17:59 -0400 From: Marie Zwetsloot To: ifeffit@millenia.cars.aps.anl.gov Subject: Re: [Ifeffit] question for ifeffit mailing list - ATHENA NORMALIZATION Message-ID: Content-Type: text/plain; charset="iso-8859-1"

Hi Scott Calvin,

Thanks for your help. Yes, this is as far as my pre- and post-edge range go. I realized I should have made them longer; it was my first time doing this and wasnt aware that i should lengthen my pre and post-edge for later on analysis. This will be good lesson for the future.

So you would not recommend doing linear combination fitting? I was planning on trying it out.. But I wouldnt want to do it if with my pre- and post-edge range, I am bound to derive wrong conclusions from the data.

Best, Marie