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@millenia.cars.aps.anl.gov> wrote:
Send Ifeffit mailing list submissions to
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When replying, please edit your Subject line so it is more specific
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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)


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

Message: 1
Date: Thu, 9 Aug 2012 08:26:32 -0500
From: Andrew Korinda <a-korinda@northwestern.edu>
To: XAFS Analysis using Ifeffit <ifeffit@millenia.cars.aps.anl.gov>
Subject: Re: [Ifeffit] pre-edge centroid
Message-ID:
        <CA+JhC7wgLFQR3F8Gaqnbp=hrz0tMb+HDoirMZAoLm_jdC=4Ayw@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@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@millenia.cars.aps.anl.gov
>> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
>>
>
>
> --
> Dr. Dominik Samuelis
> d.samuelis@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@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@gmail.com>
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,
<ifeffit-request@millenia.cars.aps.anl.gov>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
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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: 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@cornell.edu>
> To: ifeffit@millenia.cars.aps.anl.gov
> Subject: Re: [Ifeffit] question for ifeffit mailing list - ATHENA
>         NORMALIZATION
> Message-ID:
>         <CALtZdD54=
> 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
> -------------- 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@sarahlawrence.edu>
> To: XAFS Analysis using Ifeffit <ifeffit@millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] question for ifeffit mailing list -      ATHENA
>         NORMALIZATION
> Message-ID: <B36E3403-35BC-48BE-8E4D-AE2CB8556769@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@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@gmail.com>
> To: ifeffit <ifeffit@millenia.cars.aps.anl.gov>
> Subject: [Ifeffit] pre-edge centroid
> Message-ID:
>         <CAJud35NRYb67J7xLATPHPJGjEyvOK_gUKZur+dL9T30x8k=
> UHA@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@fkf.mpg.de>
> To: XAFS Analysis using Ifeffit <ifeffit@millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] pre-edge centroid
> Message-ID: <5023B703.6020609@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@millenia.cars.aps.anl.gov
> > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
> >
>
>
> --
> Dr. Dominik Samuelis
> d.samuelis@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 --------------
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> Name: prepeak_fit.pdf
> Type: application/pdf
> Size: 108409 bytes
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> URL: <
> http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20120809/83335ed8/attachment.pdf
> >
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> >
>
> ------------------------------
>
> _______________________________________________
> Ifeffit mailing list
> Ifeffit@millenia.cars.aps.anl.gov
> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
>
>
> End of Ifeffit Digest, Vol 114, Issue 5
> ***************************************
>
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------------------------------

Message: 3
Date: Thu, 09 Aug 2012 08:05:53 -0700
From: Matthew Marcus <mamarcus@lbl.gov>
To: XAFS Analysis using Ifeffit <ifeffit@millenia.cars.aps.anl.gov>
Subject: Re: [Ifeffit] Ifeffit Digest, Vol 114, Issue 5 - Mn XANES
Message-ID: <5023D1D1.8090600@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@millenia.cars.aps.anl.gov <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 <mjz56@cornell.edu <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:
>              <CALtZdD54=1-w4U3vk7DdNU_CUkGpK-1vJ3ioOR_CSvkj4UeCXw@mail.gmail.com <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
>     -------------- 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@sarahlawrence.edu <mailto:scalvin@sarahlawrence.edu>>
>     To: XAFS Analysis using Ifeffit <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: <B36E3403-35BC-48BE-8E4D-AE2CB8556769@slc.edu <mailto:B36E3403-35BC-48BE-8E4D-AE2CB8556769@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@millenia.cars.aps.anl.gov <mailto:Ifeffit@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@gmail.com <mailto:bearcharge@gmail.com>>
>     To: ifeffit <ifeffit@millenia.cars.aps.anl.gov <mailto:ifeffit@millenia.cars.aps.anl.gov>>
>     Subject: [Ifeffit] pre-edge centroid
>     Message-ID:
>              <CAJud35NRYb67J7xLATPHPJGjEyvOK_gUKZur+dL9T30x8k=UHA@mail.gmail.com <mailto:UHA@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@fkf.mpg.de <mailto:d.samuelis@fkf.mpg.de>>
>     To: XAFS Analysis using Ifeffit <ifeffit@millenia.cars.aps.anl.gov <mailto:ifeffit@millenia.cars.aps.anl.gov>>
>     Subject: Re: [Ifeffit] pre-edge centroid
>     Message-ID: <5023B703.6020609@fkf.mpg.de <mailto:5023B703.6020609@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@millenia.cars.aps.anl.gov <mailto:Ifeffit@millenia.cars.aps.anl.gov>
>      > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
>      >
>
>
>     --
>     Dr. Dominik Samuelis
>     d.samuelis@fkf.mpg.de <mailto:d.samuelis@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/
>     -------------- next part --------------
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