[Ifeffit] Looking for EXAFS data of Ni2+ ion in aqueous solution

Fri Apr 21 08:01:05 CDT 2017

Dear everyone,
I am looking for XAS data of Ni2+ ion in aqueous solution that contains
EXAFS data in the k range of 0-12 (Angstrom-1) or so for an undergraduate
student project. I was wondering if anyone would be willing to share the
data with me?
Many thanks in advance.
Best,
Van

On Fri, Apr 21, 2017 at 5:02 AM, Christopher Thomas Chantler <
chantler at unimelb.edu.au> wrote:

> Note that in general any and every smoothing operation reduces the
> information content of the data and its ability to reveal structure. Also,
> many of the smoothing algorithms change the data point values at vertices,
> so change the data prior to analysis.
>
>
> Hence in general avoid unless you know exactly the physical cause
> requiring smoothing.
>
>
> Best wishes
>
>
> ------------------------------------------------------------
> --------------------------
> Christopher Chantler, Professor, FAIP, Fellow American Physical Society
> Editor-in-Chief, Radiation Physics and Chemistry
> Chair, International IUCr Commission on XAFS
> President, International Radiation Physics Society
> School of Physics, University of Melbourne
> Parkville Victoria 3010 Australia
> +61-3-83445437 FAX +61-3-93474783
> chantler at unimelb.edu.au
> <https://owa.unimelb.edu.au/owa/redir.aspx?C=c7BoS0kVVkC1_S95-9x9l5cBu6YTjdAITgSrfUpfDAUV5oUH1LFYBcz08w8xvHMJoosZRdagfQM.&URL=mailto%3achantler%40unimelb.edu.au>
> chantler at me.com
> <https://owa.unimelb.edu.au/owa/redir.aspx?C=c7BoS0kVVkC1_S95-9x9l5cBu6YTjdAITgSrfUpfDAUV5oUH1LFYBcz08w8xvHMJoosZRdagfQM.&URL=mailto%3achantler%40me.com>
> http://optics.ph.unimelb.edu.au/~chantler/xrayopt/xrayopt.html
> <https://owa.unimelb.edu.au/owa/redir.aspx?C=c7BoS0kVVkC1_S95-9x9l5cBu6YTjdAITgSrfUpfDAUV5oUH1LFYBcz08w8xvHMJoosZRdagfQM.&URL=http%3a%2f%2foptics.ph.unimelb.edu.au%2f%7echantler%2fxrayopt%2fxrayopt.html>
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>
> ------------------------------
> *From:* Ifeffit <ifeffit-bounces at millenia.cars.aps.anl.gov> on behalf of
> ifeffit-request at millenia.cars.aps.anl.gov <ifeffit-request at millenia.
> cars.aps.anl.gov>
> *Sent:* Friday, 21 April 2017 3:00:01 AM
> *To:* ifeffit at millenia.cars.aps.anl.gov
> *Subject:* Ifeffit Digest, Vol 170, Issue 19
>
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> Today's Topics:
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>    1. Re: The difference of EXAFS oscillation when using Athena and
>       when using Larch (Yuji Mahara)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 20 Apr 2017 19:47:20 +0900
> From: "Yuji Mahara" <mahara.yuji at e.mbox.nagoya-u.ac.jp>
> To: "'XAFS Analysis using Ifeffit'"
>         <ifeffit at millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] The difference of EXAFS oscillation when using
>         Athena  and when using Larch
> Message-ID: <003501d2b9c3$7c75c560$75615020$@e.mbox.nagoya-u.ac.jp>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Matt
>
>
>
> Thank you for your reply.
>
> I confirmed that chi (k) becomes smooth by the Savitzky-Goley method by
> doing the attached lar file.
>
>
>
> I will try on various conditions from now.
>
> I may also ask if there is something I do not understand.
>
> Thank you for your help again!
>
>
>
> Bests,
>
> Yuji Mahara
>
>
>
>
>
> From: Ifeffit [mailto:ifeffit-bounces at millenia.cars.aps.anl.gov
> <ifeffit-bounces at millenia.cars.aps.anl.gov>] On Behalf Of Matt Newville
> Sent: Thursday, April 20, 2017 5:26 AM
> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] The difference of EXAFS oscillation when using
> Athena and when using Larch
>
>
>
> Hi Yuji,
>
> The attached larch script (a modification of your script but note: not
> python, so you may have to add a bunch of '_larch=mylarch' arguments) to
> show the effects of smoothing with Savitzky-Golay and of interpolating onto
> a "classic XAFS energy grid".   You might want to play around with this
> different options.  It definitely seems that none of these methods are
> systematically over-smoothing the data and reducing the amplitudes of the
> oscillations -- one more reason to use Larch instead of Ifeffit.  But it
> also seems like smoothing this data with a Savitzky-Golay fitler is helpful.
>
> Also attached are plots showing k- and R-space generated from the attached
> script.
>
>
>
> --Matt
>
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