[Ifeffit] Ifeffit Digest, Vol 114, Issue 6

Enyuan Hu bearcharge at gmail.com
Thu Aug 9 10:25:37 CDT 2012


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,
<ifeffit-request at millenia.cars.aps.anl.gov>wrote:

> Send Ifeffit mailing list submissions to
>         ifeffit at millenia.cars.aps.anl.gov
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>         ifeffit-owner at millenia.cars.aps.anl.gov
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> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Ifeffit digest..."
>
>
> 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)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 9 Aug 2012 08:26:32 -0500
> From: Andrew Korinda <a-korinda at northwestern.edu>
> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] pre-edge centroid
> Message-ID:
>         <CA+JhC7wgLFQR3F8Gaqnbp=hrz0tMb+HDoirMZAoLm_jdC=
> 4Ayw at mail.gmail.com>
> 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 <d.samuelis at fkf.mpg.de>
> 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
> >>
> >>
> >> _______________________________________________
> >> Ifeffit mailing list
> >> Ifeffit at millenia.cars.aps.anl.gov
> >> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
> >>
> >
> >
> > --
> > Dr. Dominik Samuelis
> > d.samuelis at fkf.mpg.de
> > Max-Planck-Institut f?r Festk?rperforschung
> > Max Planck Institute for Solid State Research
> > Heisenbergstr. 1
> > 70569 Stuttgart
> > Germany
> > Phone +49-711-689-1769
> > Fax   +49-711-689-1722
> > Web   http://www.fkf.mpg.de/maier/
> >
> > _______________________________________________
> > Ifeffit mailing list
> > Ifeffit at millenia.cars.aps.anl.gov
> > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
> >
>
>
>
> ------------------------------
>
> Message: 2
> Date: Thu, 9 Aug 2012 10:53:32 -0400
> From: Enyuan Hu <bearcharge at gmail.com>
> To: ifeffit at millenia.cars.aps.anl.gov
> Subject: Re: [Ifeffit] Ifeffit Digest, Vol 114, Issue 5
> Message-ID:
>         <
> CAJud35PZaf7HDS4digfUZk8RkDsXxLR06i1FqB_ugeRtDXJXnA at 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,
> <ifeffit-request at millenia.cars.aps.anl.gov>wrote:
>
> > Send Ifeffit mailing list submissions to
> >         ifeffit at 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 at millenia.cars.aps.anl.gov
> >
> > You can reach the person managing the list at
> >         ifeffit-owner at 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 <mjz56 at cornell.edu>
> > To: ifeffit at millenia.cars.aps.anl.gov
> > Subject: Re: [Ifeffit] question for ifeffit mailing list - ATHENA
> >         NORMALIZATION
> > Message-ID:
> >         <CALtZdD54=
> > 1-w4U3vk7DdNU_CUkGpK-1vJ3ioOR_CSvkj4UeCXw at 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
> > -------------- next part --------------
> > An HTML attachment was scrubbed...
> > URL: <
> >
> http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20120808/819dffdb/attachment-0001.htm
> > >
> >
> > ------------------------------
> >
> > Message: 2
> > Date: Wed, 8 Aug 2012 15:10:16 -0400
> > From: Scott Calvin <scalvin at sarahlawrence.edu>
> > To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> > Subject: Re: [Ifeffit] question for ifeffit mailing list -      ATHENA
> >         NORMALIZATION
> > Message-ID: <B36E3403-35BC-48BE-8E4D-AE2CB8556769 at slc.edu>
> > Content-Type: text/plain; charset="iso-8859-1"
> >
> > Hi Marie,
> >
> > I think you can try linear combination fitting, but you'll have to build
> > in the uncertainty in normalization in to your own estimates of
> uncertainty.
> >
> > If you don't check the box that says "force weights to sum to 1," then
> you
> > can allow for normalization errors in your sample.
> >
> > If your standards also have only short energy ranges, then there's
> nothing
> > you can do about that, though. As I said, you'll just have to build them
> in
> > to your uncertainty. If you are unsure of the edge jump of a standard to
> > 20%, then the contribution of that standard to the linear combination fit
> > is uncertain by 20%.
> >
> > Uncertainty in normalization is one of the leading contributions to the
> > uncertainty that should be associated with linear combination fitting,
> even
> > when the energy ranges are sufficient. In a case like yours, they're
> bigger
> > than they could have been, but it doesn't mean you can't use linear
> > combination analysis at all.
> >
> > --Scott Calvin
> > Sarah Lawrence College
> >
> > On Aug 8, 2012, at 1:17 PM, Marie Zwetsloot wrote:
> >
> > > 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
> > > _______________________________________________
> > > Ifeffit mailing list
> > > Ifeffit at millenia.cars.aps.anl.gov
> > > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
> >
> >
> >
> >
> > ------------------------------
> >
> > Message: 3
> > Date: Thu, 9 Aug 2012 00:21:14 -0400
> > From: Enyuan Hu <bearcharge at gmail.com>
> > To: ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> > Subject: [Ifeffit] pre-edge centroid
> > Message-ID:
> >         <CAJud35NRYb67J7xLATPHPJGjEyvOK_gUKZur+dL9T30x8k=
> > UHA at mail.gmail.com>
> > Content-Type: text/plain; charset="iso-8859-1"
> >
> > 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
> > -------------- next part --------------
> > An HTML attachment was scrubbed...
> > URL: <
> >
> http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20120809/3a09d07c/attachment-0001.htm
> > >
> >
> > ------------------------------
> >
> > Message: 4
> > Date: Thu, 09 Aug 2012 15:11:31 +0200
> > From: Dominik Samuelis <d.samuelis at fkf.mpg.de>
> > To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> > Subject: Re: [Ifeffit] pre-edge centroid
> > Message-ID: <5023B703.6020609 at fkf.mpg.de>
> > Content-Type: text/plain; charset="iso-8859-1"; Format="flowed"
> >
> > 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
> > >
> > >
> > > _______________________________________________
> > > Ifeffit mailing list
> > > Ifeffit at millenia.cars.aps.anl.gov
> > > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
> > >
> >
> >
> > --
> > Dr. Dominik Samuelis
> > d.samuelis at fkf.mpg.de
> > Max-Planck-Institut f?r Festk?rperforschung
> > Max Planck Institute for Solid State Research
> > Heisenbergstr. 1
> > 70569 Stuttgart
> > Germany
> > Phone +49-711-689-1769
> > Fax   +49-711-689-1722
> > Web   http://www.fkf.mpg.de/maier/
> > -------------- next part --------------
> > A non-text attachment was scrubbed...
> > Name: prepeak_fit.pdf
> > Type: application/pdf
> > Size: 108409 bytes
> > Desc: not available
> > URL: <
> >
> http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20120809/83335ed8/attachment.pdf
> > >
> > -------------- next part --------------
> > A non-text attachment was scrubbed...
> > Name: smime.p7s
> > Type: application/pkcs7-signature
> > Size: 4534 bytes
> > Desc: S/MIME Cryptographic Signature
> > URL: <
> >
> http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20120809/83335ed8/attachment.p7s
> > >
> >
> > ------------------------------
> >
> > _______________________________________________
> > Ifeffit mailing list
> > Ifeffit at millenia.cars.aps.anl.gov
> > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
> >
> >
> > End of Ifeffit Digest, Vol 114, Issue 5
> > ***************************************
> >
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: <
> http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20120809/933169c1/attachment-0001.htm
> >
>
> ------------------------------
>
> Message: 3
> Date: Thu, 09 Aug 2012 08:05:53 -0700
> From: Matthew Marcus <mamarcus at lbl.gov>
> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] Ifeffit Digest, Vol 114, Issue 5 - Mn XANES
> Message-ID: <5023D1D1.8090600 at lbl.gov>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> 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, <
> ifeffit-request at millenia.cars.aps.anl.gov <mailto:
> ifeffit-request at millenia.cars.aps.anl.gov>> wrote:
> >
> >     Send Ifeffit mailing list submissions to
> >     ifeffit at millenia.cars.aps.anl.gov <mailto:
> ifeffit at 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 at millenia.cars.aps.anl.gov <mailto:
> ifeffit-request at millenia.cars.aps.anl.gov>
> >
> >     You can reach the person managing the list at
> >     ifeffit-owner at millenia.cars.aps.anl.gov <mailto:
> ifeffit-owner at 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 <mjz56 at cornell.edu <mailto:mjz56 at cornell.edu>>
> >     To: ifeffit at millenia.cars.aps.anl.gov <mailto:
> ifeffit at millenia.cars.aps.anl.gov>
> >     Subject: Re: [Ifeffit] question for ifeffit mailing list - ATHENA
> >              NORMALIZATION
> >     Message-ID:
> >              <CALtZdD54=
> 1-w4U3vk7DdNU_CUkGpK-1vJ3ioOR_CSvkj4UeCXw at mail.gmail.com <mailto:
> 1-w4U3vk7DdNU_CUkGpK-1vJ3ioOR_CSvkj4UeCXw at 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
> >     -------------- next part --------------
> >     An HTML attachment was scrubbed...
> >     URL: <
> http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20120808/819dffdb/attachment-0001.htm
> >
> >
> >     ------------------------------
> >
> >     Message: 2
> >     Date: Wed, 8 Aug 2012 15:10:16 -0400
> >     From: Scott Calvin <scalvin at sarahlawrence.edu <mailto:
> scalvin at sarahlawrence.edu>>
> >     To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov<mailto:
> ifeffit at millenia.cars.aps.anl.gov>>
> >     Subject: Re: [Ifeffit] question for ifeffit mailing list -
>  ATHENA
> >              NORMALIZATION
> >     Message-ID: <B36E3403-35BC-48BE-8E4D-AE2CB8556769 at slc.edu <mailto:
> B36E3403-35BC-48BE-8E4D-AE2CB8556769 at slc.edu>>
> >     Content-Type: text/plain; charset="iso-8859-1"
> >
> >     Hi Marie,
> >
> >     I think you can try linear combination fitting, but you'll have to
> build in the uncertainty in normalization in to your own estimates of
> uncertainty.
> >
> >     If you don't check the box that says "force weights to sum to 1,"
> then you can allow for normalization errors in your sample.
> >
> >     If your standards also have only short energy ranges, then there's
> nothing you can do about that, though. As I said, you'll just have to build
> them in to your uncertainty. If you are unsure of the edge jump of a
> standard to 20%, then the contribution of that standard to the linear
> combination fit is uncertain by 20%.
> >
> >     Uncertainty in normalization is one of the leading contributions to
> the uncertainty that should be associated with linear combination fitting,
> even when the energy ranges are sufficient. In a case like yours, they're
> bigger than they could have been, but it doesn't mean you can't use linear
> combination analysis at all.
> >
> >     --Scott Calvin
> >     Sarah Lawrence College
> >
> >     On Aug 8, 2012, at 1:17 PM, Marie Zwetsloot wrote:
> >
> >      > 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
> >      > _______________________________________________
> >      > Ifeffit mailing list
> >      > Ifeffit at millenia.cars.aps.anl.gov <mailto:
> Ifeffit at millenia.cars.aps.anl.gov>
> >      > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
> >
> >
> >
> >
> >     ------------------------------
> >
> >     Message: 3
> >     Date: Thu, 9 Aug 2012 00:21:14 -0400
> >     From: Enyuan Hu <bearcharge at gmail.com <mailto:bearcharge at gmail.com>>
> >     To: ifeffit <ifeffit at millenia.cars.aps.anl.gov <mailto:
> ifeffit at millenia.cars.aps.anl.gov>>
> >     Subject: [Ifeffit] pre-edge centroid
> >     Message-ID:
> >              <CAJud35NRYb67J7xLATPHPJGjEyvOK_gUKZur+dL9T30x8k=
> UHA at mail.gmail.com <mailto:UHA at mail.gmail.com>>
> >     Content-Type: text/plain; charset="iso-8859-1"
> >
> >     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
> >     -------------- next part --------------
> >     An HTML attachment was scrubbed...
> >     URL: <
> http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20120809/3a09d07c/attachment-0001.htm
> >
> >
> >     ------------------------------
> >
> >     Message: 4
> >     Date: Thu, 09 Aug 2012 15:11:31 +0200
> >     From: Dominik Samuelis <d.samuelis at fkf.mpg.de <mailto:
> d.samuelis at fkf.mpg.de>>
> >     To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov<mailto:
> ifeffit at millenia.cars.aps.anl.gov>>
> >     Subject: Re: [Ifeffit] pre-edge centroid
> >     Message-ID: <5023B703.6020609 at fkf.mpg.de <mailto:
> 5023B703.6020609 at fkf.mpg.de>>
> >     Content-Type: text/plain; charset="iso-8859-1"; Format="flowed"
> >
> >     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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> >      > Ifeffit at millenia.cars.aps.anl.gov <mailto:
> Ifeffit at millenia.cars.aps.anl.gov>
> >      > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
> >      >
> >
> >
> >     --
> >     Dr. Dominik Samuelis
> >     d.samuelis at fkf.mpg.de <mailto:d.samuelis at fkf.mpg.de>
> >     Max-Planck-Institut f?r Festk?rperforschung
> >     Max Planck Institute for Solid State Research
> >     Heisenbergstr. 1
> >     70569 Stuttgart
> >     Germany
> >     Phone +49-711-689-1769 <tel:%2B49-711-689-1769>
> >     Fax +49-711-689-1722 <tel:%2B49-711-689-1722>
> >     Web http://www.fkf.mpg.de/maier/
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> >
> >
> >
> >
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