Hi Matthew, It's so exciting to see your response in here because I've been reading your paper! It's very recent paper and I couldn't be found in Google Scholar yesterday, but I was lucky to find it in your website. In fact, seeing your response makes me feel, ah, I've come to the right place! Anyway, I'll continue my information-digging and see what I can find. Andrew, thanks for your input. I also tried in OriginLab like you did, but no good fitting was achieved. I'll see if I can try some other ways... Enyuan On Thu, Aug 9, 2012 at 11:06 AM, wrote:

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Today's Topics:

1. Re: pre-edge centroid (Andrew Korinda) 2. Re: Ifeffit Digest, Vol 114, Issue 5 (Enyuan Hu) 3. Re: Ifeffit Digest, Vol 114, Issue 5 - Mn XANES (Matthew Marcus)

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Message: 1 Date: Thu, 9 Aug 2012 08:26:32 -0500 From: Andrew Korinda To: XAFS Analysis using Ifeffit Subject: Re: [Ifeffit] pre-edge centroid Message-ID: Content-Type: text/plain; charset=ISO-8859-1

Enyuan,

I've had trouble with fitting in Athena as well and just used Excel and a Gaussian function for the peak. As Domink stated, fitting the edge as an arctan function simultaneously is a large help. I had tried extracting the pre-edge and fitting the peak in Origin as a pseudo-Voight function; however, I couldn't get a reliable fit of the edge alone.

In summary, it's a bit of all or nothing. When fitting the arctan function, I typically stopped at 2 eV below the edge.

Andy Korinda

On Thu, Aug 9, 2012 at 8:11 AM, Dominik Samuelis wrote:

...

Dear Enyuan,

in my experience, peak fitting works very well with Athena. Try not to fit only the prepeak, but maybe include an arctan describing the edge (see attached pdf, the fit was made using athena). This makes isolating the prepeak much more reliable.

Best regards, Dominik

On 09.08.2012 06:21, Enyuan Hu wrote:

...

Dear all,

I was wondering if anyone could comment on how to get the centroid of pre-edge by fitting the pre-edge peak by pseudo-Voigt functions. I tried to do that in Athena, but it seemed that peaking fitting part is the relatively less developed function in the software. Any comment would be appreciated.

Enyuan

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Message: 2 Date: Thu, 9 Aug 2012 10:53:32 -0400 From: Enyuan Hu To: ifeffit@millenia.cars.aps.anl.gov Subject: Re: [Ifeffit] Ifeffit Digest, Vol 114, Issue 5 Message-ID: < CAJud35PZaf7HDS4digfUZk8RkDsXxLR06i1FqB_ugeRtDXJXnA@mail.gmail.com> Content-Type: text/plain; charset="iso-8859-1"

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:

...

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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)

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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