Hi Konstantin,
On Fri, Oct 6, 2023 at 3:11 AM wrote:
> Dear all,
> I have a general question regarding the mechanism employed in the fitting
> procedures implemented in Artemis.
> How exactly is performed a fit?
That is a pretty open-ended question to be able to answer with precision.
Is th
Dear Konstantin,
why would you want to do that? If you change the distance between A-B
you the distance between B-A changes by the same amount. If you move the
absorber away from let's say the centre of an octaeder you would split
the (next) nearest neighbours shell into different shells with
Dear all,
I have a general question regarding the mechanism employed in the fitting
procedures implemented in Artemis.
How exactly is performed a fit? Do we have a fixed
central atom (absorbing/emitting atom) and only the distances to the
neighbors included in the probed pathways are varied, i.e. b
Hi Casey,
Sorry for the late reply - I see that you asked this question 2 weeks ago
- I think I got the same question from someone else by private email the
same day I have had this question several times this summer. Anyway,
sorry for missing this.
Larch can definitely fit multiple spectr
Hi Casey,
You can find some examples on the webpage
https://xraypy.github.io/xraylarch/xafs_feffit.html#example-1-simple-fit-with-1-path
.
Have a nice evening!
Best,
Harry
--
Harry Zhang
Eindhoven University of Technology
5612 AZ, Eindhoven, The Netherlands
On Mon, Sep 12, 2022 at 6:30 P
Dear Ifeffit team,
I’d like to fit multiple EXAFS spectra simultaneously in Larch using several
common parameters/relative restraints, but have not found a way to do so (yet).
I’ve gone through Dr. Matt Newville’s youtube tutorials (generally very
helpful), but this topic doesn’t seem to have b
Hi Samy,
On Wed, Jul 10, 2019 at 2:08 AM Samy Ould-Chikh
wrote:
> Dear colleagues,
>
> I have been using more and more wavelet transform in parallel of EXAFS
> fitting.
> In addition of the statistical parameters provided after the fit, I try
> also to compare the wavelet transform of experiment
Dear colleagues,
I have been using more and more wavelet transform in parallel of EXAFS fitting.
In addition of the statistical parameters provided after the fit, I try also to
compare the wavelet transform of experimental data against various structural
models to choose the best.
Absolutely not
Dear Huan,
Neither of those sound like a flaw in Artemis to me.
1) Fitting with a range that goes below Rbkg means fitting to a part of the
data’s Fourier transform that has been suppressed by background subtraction,
even though the theory’s Fourier transform has not been similarly suppressed.
Dear Dr. Ravel,
I want to ask you that when I use the new version "Artemis 0.9.26" I have two
problems. (1) The fitting Range was reported to be a error that the Rmin should
be larger than the Rkbg value. It makes that the fitting range cannot be
smaller than 0.9 (the Rkbg value is 0.9). (2) W
From: Ifeffit [mailto:ifeffit-boun...@millenia.cars.aps.anl.gov] On Behalf Of
Alexey Boubnov
Sent: 08 February 2017 12:49
To: XAFS Analysis using Ifeffit
Subject: Re: [Ifeffit] Fitting sorption EXAFS data in Artemis
Dear Gemma,
you indeed want a feff-input with a central Co on/in a kaolinite
Dear Gemma,
you indeed want a feff-input with a central Co on/in a kaolinite matrix.
You should define the location of the Co ion - the simplest assumptions
would be substitution of an Al or Si.
Import the cif and run ATOMS to create the kaolinite structure. Then
replace either Al or Si with Co (
Hi all
I have EXAFS data for Co sorbed to kaolinite and want to fit this using
artemis. I have a kaolinite cif file but am unsure where to go from here to
include the Co so I get Co-Al/Si pathways. In the atoms window do I add a Co
into the table at the bottom and make it the core atom?
Thanks
On Tue, Jul 19, 2016 at 6:38 AM, Jon Wade wrote:
>
> I can’t recommend LMFIT in python enough (or Larch - never used it mind,
> but see no reason why I haven’t).
>
> Its well documented, easy to use and, best of all, its FREE! :)
>
>
> https://lmfit.github.io/lmfit-py/builtin_models.html#built
I can’t recommend LMFIT in python enough (or Larch - never used it mind, but
see no reason why I haven’t).
Its well documented, easy to use and, best of all, its FREE! :)
https://lmfit.github.io/lmfit-py/builtin_models.html#builtin-models-chapter
https://lmfit.github.io/lmfit-py/builtin_mode
Hi Matthew,
WinXAS, (Commercial program by Thorsten Ressler) does possess the
capabilities you are seeking
but it costs E$200 for an academic/gov't license.
-R.
On 7/19/2016 5:21 AM, Bruce Ravel wrote:
On 07/18/2016 11:10 PM, Matthew Marcus wrote:
I'm trying to fit 37 micro-XANES spectra ta
On 07/18/2016 11:10 PM, Matthew Marcus wrote:
I'm trying to fit 37 micro-XANES spectra taken at the S K-edge, using
the method discussed in the paper by Manceau and Nagy "Quantitative
analysis of sulfur functional groups
in natural organic matter by XANES spectroscopy", Geochimica et
Cosmochimica
I'm trying to fit 37 micro-XANES spectra taken at the S K-edge, using the method
discussed in the paper by Manceau and Nagy "Quantitative analysis of sulfur
functional groups
in natural organic matter by XANES spectroscopy", Geochimica et Cosmochimica
Acta 99 (2012) 206–223. In this paper, the
Hi Pushkar,
On Mon, Nov 23, 2015 at 11:28 PM, pushkar shejwalkar <
pshejwalkar2...@gmail.com> wrote:
> Dear Matt,
> Thank you very much for your response. One more question. What value of
> corelation is acceptable/publishable?
>
A correlation > 0.999 is probably an indication of duplicate pa
Dear Matt,
Thank you very much for your response. One more question. What value of
corelation is acceptable/publishable? also having a correlation number
means the fit is not finished and I should change the values of variable
that are correlated? is that so?
Best
Pushkar
On Tue, Nov 24, 2015 at
Pushkar,
On Mon, Nov 23, 2015 at 8:59 PM, pushkar shejwalkar <
pshejwalkar2...@gmail.com> wrote:
> Dear All,
> I am trying to fit in Pd compound and the fit that I obtained looks
> kinda good. I used Pd metal and Pd(OAc)2 shells for fitting. These
> standards were collected and fitted simulta
Dear All,
I am trying to fit in Pd compound and the fit that I obtained looks
kinda good. I used Pd metal and Pd(OAc)2 shells for fitting. These
standards were collected and fitted simultaneously and I got the SO2 value
there as 0.67 with Pd foil coordination number as 12 which is correct when
On 10/05/2014 10:42 AM, kaziz sameh wrote:
hi,
i want to fit Pd2Au36 in KPd edge with artemis. from the data spectrum
and think there is a mixture of Pd in staple and in centre. could you
help me how to do the fitting mixture.
I have the same advice for you that I had for this person:
https:
hi,
i want to fit Pd2Au36 in KPd edge with artemis. from the data spectrum and
think there is a mixture of Pd in staple and in centre. could you help me how
to do the fitting mixture.___
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://mil
Hi Scott,
Thanks a lot for the insight. It seems like it'll take a bit of work, but
I'm happy to hear it's doable.
best,
Carl
On Thu, May 29, 2014 at 12:54 PM, Scott Calvin wrote:
> Dear Carl,
>
> The short answer is yes, but it takes a little bit of effort.
>
> One method is to actually figur
Hi Matthew,
On Thu, May 29, 2014 at 11:18 AM, Matthew Marcus wrote:
> I wonder if what he was asking about is an automated way of mapping the
> position parameters for a given space group, that is, fractional atomic
> coordinates as listed in a .cif, onto
> the various path distances. As it i
Dear Carl,
The short answer is yes, but it takes a little bit of effort.
One method is to actually figure out how stretching the c-axis impacts the
lengths of each path geometrically, and then use the functions determine to
express the delr's of each path in terms of the change in c. This metho
Dear All,
Thank you for your responses so far and I apologize for not being clearer.
Here is the problem at hand: I have a material that is best thought of as
organic, graphene-like 2-D sheets connected by infinite chains of Fe-S.
Based on PXRD and other techniques, we know the structure of the A
I wonder if what he was asking about is an automated way of mapping the
position parameters for a given space group, that is, fractional atomic
coordinates as listed in a .cif, onto
the various path distances. As it is now, it's impractically hard to do it
except for very simple cases. Maybe
Hi All,
As Scott, Bruce, Anatoly have said, it is certainly possible to map certain
crystallographic distortions to local structure, and so predict the effect
on EXAFS, and model EXAFS in terms of those distortions.
But to be clear for the original question, EXAFS is inherently a local
structure
...@millenia.cars.aps.anl.gov
[ifeffit-boun...@millenia.cars.aps.anl.gov] on behalf of Scott Calvin
[scal...@sarahlawrence.edu]
Sent: Thursday, May 29, 2014 10:40 AM
To: XAFS Analysis using Ifeffit
Subject: Re: [Ifeffit] Fitting EXAFS simulation to experimental
Hi Carl,
I'm not sure what level you
Hi Carl,
I'm not sure what level you were asking your question from. Bruce provided an
answer to one interpretation of the question.
If the question is, however, "has anyone written an automated script that
allows the user to choose parameters given to ATOMS as fitting parameters for
all space
On 05/28/2014 06:58 PM, Carl Brozek wrote:
Dear listhost,
I'm using Artemis as a front end for ATOMS and FEFF and I would like to
build a simulated EXAFS spectrum based on experimental data I have. I
know how to generate a simulation based on a .cif or .xyz file, but is
it possible to vary param
Dear listhost,
I'm using Artemis as a front end for ATOMS and FEFF and I would like to
build a simulated EXAFS spectrum based on experimental data I have. I know
how to generate a simulation based on a .cif or .xyz file, but is it
possible to vary parameters in these input geometries to best match
Hi Matt,
Yes--we clearly disagree.
The word "complaining" has come up a couple of times. I didn't think of it that
way, although clearly it's coming off that way. I said it was my least favorite
warning, and that usually one of the first things I tell students to do is to
change the preferenc
Hi Scott,
On Thu, Dec 5, 2013 at 4:56 PM, Scott Calvin wrote:
> I love the warnings Artemis gives! They're not just for novices--they often
> catch when I've made a dumb mistake somewhere. I praise them, defend them,
> and generally think Bruce has done a wonderful thing by having them.
>
> The
I love the warnings Artemis gives! They're not just for novices--they often
catch when I've made a dumb mistake somewhere. I praise them, defend them, and
generally think Bruce has done a wonderful thing by having them.
The out of range default warning, however, I find counterproductive and
con
It must be a slow day in the EXAFS world. Does the term 'topic drift' mean
anything? :-)
The Wikipedia entry http://en.wikipedia.org/wiki/Hosanna has some examples of
secular use of the word, FWIW, which I admit isn't much.
mam
On 12/5/2013 2:02 PM, Matt Newville wrote:
Hi Anatoly,
O
Hi Anatoly,
On Thu, Dec 5, 2013 at 12:28 PM, Anatoly I Frenkel wrote:
> I object the use of "hosannas of adoration". Other than the use of Greek
> mythology, I propose the mailing list to be religion-neutral and
> tautology-free.
Is "Down the rabbit hole" OK? I'm not sure it usually counts a
What I find reassuring about Bruce's warnings is they allow you to think
properly about what you are doing. Fortunately, unlike Chris, I am not of a
size where I have to worry about falling down rabbit holes, unless American
rabbits are much bigger than English ones.
I would commend Matt's ori
Scott,
On Thu, Dec 5, 2013 at 11:18 AM, Scott Calvin wrote:
> First, a disclaimer--I haven't looked at the data Matt sent (it's a busy time
> of year!), but I disagree in a general sense with my reading of what Bruce
> wrote (perhaps I am reading it wrong). In particular, I disagree with this
as of gratitude".
Anatoly
From: ifeffit-boun...@millenia.cars.aps.anl.gov
[ifeffit-boun...@millenia.cars.aps.anl.gov] on behalf of Bruce Ravel
[bra...@bnl.gov]
Sent: Thursday, December 05, 2013 1:19 PM
To: XAFS Analysis using Ifeffit
Subject: Re: [Ifeffit] fitting a specifi
effit
Subject: Re: [Ifeffit] fitting a specific k range
I object the use of "hosannas of adoration". Other than the use of Greek
mythology, I propose the mailing list to be religion-neutral and tautology-free.
How about "you should consider praise or adoration", instead of "
Bruce,
Without those friendly warnings (reminders), beginners would likely fall down
several rabbit holes before understanding many of the important steps necessary
to get meaningful answers in EXAFS.
I know I would have.
Chris
***
Dr. Christopher Patri
On 12/05/2013 12:18 PM, Scott Calvin wrote:
While I defend that principle as a very important one, I'm not
claiming it applies in Matt's case--it probably doesn't. To reproduce
features at high-R, it IS necessary to have a model (i.e. paths) that
cover the high-R contribution, and it sounds like
First, a disclaimer--I haven't looked at the data Matt sent (it's a busy time
of year!), but I disagree in a general sense with my reading of what Bruce
wrote (perhaps I am reading it wrong). In particular, I disagree with this
statement:
> Given that you are fitting in q-space, it is completel
Matt,
Outside of the question of fitting the data, can you collect absorption data on
the additional 3+ metal you are adding the material?
Chris
***
Dr. Christopher Patridge
Assistant Professor
Department of Math and Natural Sciences
D'youville Colleg
Matt,
At the risk of coming off sounding a bit mean, I don't think you are
asking a very well-posed question.
Examining the history of this project, I see that you are fitting in q
space. Like Matt, this is not my favorite choice, but there is
nothing horribly wrong about it, so long as you un
Hi Matt,
On Wed, Dec 4, 2013 at 1:17 PM, Matt Frith wrote:
> Dear All,
>
>
> I need some help in fitting an amorphous iron oxyhydoxide sample. I am
> having difficulty producing a good fit, particularly in the k=4-6 range.
> Fitting this region well is very important for me, because if I add ano
Respected Sir,
I am new in the field of EXAFS. I have few questions regarding
to IFEFFIT i.e., fitting of theoretical models to the experimental EXAFS
data.
1.What is the ideal value of R- factor for any fit.
2. ** Can we use (fit) the theoretical model generated from squ
Respected Sir,
I am new in the field of EXAFS. I have few questions regarding
to IFEFFIT i.e., fitting of theoretical models to the experimental EXAFS
data.
1. What is the ideal value of R- factor for any fit.
2. * * Can we use (fit) the theoretical model generated from s
Thanks for the answer Bruce!
I think one thing I did not understand about the single fit is that it
tries to use all standards (although some of the standard's weights can be
equal to 0 in the results), which can be detrimental to the fitting. Thanks
a lot for the precisions, things are clearer no
On Friday, June 29, 2012 03:56:24 PM adrien couet wrote:
> Going back to the original question, I did select 8 standards for both
> cases (single fit with "fit this group" and combination of fits with "fit
> all combinations"), which gives me 247 combinations (see Excel file
> attached).
> In the c
Adrien,
For starters, I am not very happy with your data. With such short
pre- and post-edge ranges, I really doubt that you can reliably
normalize any of your data. Without relilable normalization, I would
doubt any result you get from LCF. In fact, if presented with data of
such limited rang
2012 2:18 PM
Subject: [Ifeffit] Fitting pre-edge feature in Fe XANES
Dear All:
I would like to attempt fits to the pre-edge features of a set of Fe
K-edge XANES spectra for Fe(II) samples that show partial oxidation with
the goal of determining whether Fe(III) exists in octahedral or
tetrahedral coordinati
On Friday, June 08, 2012 11:18:25 AM shb...@berkeley.edu wrote:
> I've tried using the spline function in Sixpack (and Athena), but I don't
> have enough options to modify the spline. It seems to me that I need to
> use a very rigid spline (for instance, one with only 3 or so knots), and
> that the
Dear All:
I would like to attempt fits to the pre-edge features of a set of Fe
K-edge XANES spectra for Fe(II) samples that show partial oxidation with
the goal of determining whether Fe(III) exists in octahedral or
tetrahedral coordination (e.g. Wilke et al., American Mineralogist, 2001).
Broadl
riginal Message -
From: "Bruce Ravel"
To: "XAFS Analysis using Ifeffit"
Sent: Tuesday, February 14, 2012 6:07 AM
Subject: Re: [Ifeffit] fitting sulphur using standards by Athena
On Tuesday, February 14, 2012 07:55:54 am 陈娟 wrote:
As I known, the spectra for standard
On Tuesday, February 14, 2012 07:55:54 am 陈娟 wrote:
> As I known, the spectra for standard diluted with BN and non-diluted are
> different. The peak of the non-diluted is low due to self-absorption, as
> shown in the figure below. S1 is non-diluted and s1_10 is diluted sulphur
> to about 3%. For di
Niken,
Have you compared MBACK to using the 'CLnorm' normalization in Athena
(found under "Background Removal Additional Parameters")? The
algorithms are not identical, but have a lot in common, and would
probably make it easier to compare with other data in Athena. If I
understand correctly,
On Wednesday, September 07, 2011 07:52:38 pm Niken Wijaya wrote:
> I think I have to clarify that I used MBACK to do the normalization
> instead of ATHENA. This might as well explain why I got such a high
> value of y-axis offset, why you think I did not choose the right
> parameters for the "pr
On 7/09/2011 7:24 AM, Bruce Ravel wrote:
On Sunday, September 04, 2011 08:52:30 pm Niken Wijaya wrote:
1. As you can see on the figure (i.e. filename: ifeffitlist-sample1
fitting), the intensity of the fitting spectra is higher than the actual
sample. This is I believe due to the higher intensit
On Sunday, September 04, 2011 08:52:30 pm Niken Wijaya wrote:
> 1. As you can see on the figure (i.e. filename: ifeffitlist-sample1
> fitting), the intensity of the fitting spectra is higher than the actual
> sample. This is I believe due to the higher intensity of the individual
> standard comp
Niken Wijaya writes:
> Hi Everyone,
>
> I am facing a lot of problems when I am trying to fit my sample's
> spectra with my standards one. Initially, I used Athena to do the
> background subtraction, but the fitting results are just too "funny".
> The fitting does not really fit the actual s
Dear list experts,
Here is another challenging question for me; can someone help?
I have soil samples, trying to fit the first shell, I have 3 different optional
bond lengths, which might give a lot of information. Now I have two questions:
1. If I do not know of specific structure (XRD implies a
- Forwarded Message
From: mohamed sobhy
To: ifeffit@millenia.cars.aps.anl.gov
Sent: Thu, May 20, 2010 4:14:18 PM
Subject: [Ifeffit] fitting
Dear all thanks for your help and explanation about the background
I
fitted my data after removing the background and in the attached file I
Dear all thanks for your help and explanation about the background
I
fitted my data after removing the background and in the attached file I
got this fitting, although all the values are good but I think the coordination
number should be less than 8 (for the first shell) due to irradiation.
So how
Dear Mohamed,
There is an example of CeO2 EXAFS analysis, taking into account
background problems,
in the following paper:
*J. Padežnik Gomilšek, I. Kozjek-Škofic, N. Bukovec, A. Kodre
*/X-ray absorption study of CeO2 and Ce/V mixed oxide thin films
obtained by sol-gel deposition. /*
*Thin so
On Thursday 13 May 2010, 05:21:02 pm, mohamed sobhy wrote:
> Dear all
> I am trying to use artemis to do fitting to CeO2. But really I cant get the
> right way to do that. During the fitting, I am using amp as set and change
> in N degeneracy of the path. attached is the best fit i got but it st
n your own.
Anatoly
From: ifeffit-boun...@millenia.cars.aps.anl.gov on behalf of mohamed sobhy
Sent: Thu 5/13/2010 5:21 PM
To: ifeffit@millenia.cars.aps.anl.gov
Subject: [Ifeffit] fitting
Dear all
I am trying to use artemis to do fitting to CeO2. But really I c
y
> Sent: Thu 5/13/2010 5:21 PM
> To: ifeffit@millenia.cars.aps.anl.gov
> Subject: [Ifeffit] fitting
>
>
> Dear all
> I am trying to use artemis to do fitting to CeO2. But really I cant get the
> right way to do that.
> During the fitting, I am using amp as set and chang
Then what I wrote is an overkill...
Anatoly
From: ifeffit-boun...@millenia.cars.aps.anl.gov on behalf of María Elena
Montero Cabrera
Sent: Thu 5/13/2010 5:34 PM
To: XAFS Analysis using Ifeffit
Subject: Re: [Ifeffit] fitting
I don't know anything about
f mohamed sobhy
> Sent: Thu 5/13/2010 5:21 PM
> To: ifeffit@millenia.cars.aps.anl.gov
> Subject: [Ifeffit] fitting
>
>
> Dear all
> I am trying to use artemis to do fitting to CeO2. But really I cant get the
> right way to do that.
> During the fitting, I am using amp as set an
sobhy
Sent: Thu 5/13/2010 5:21 PM
To: ifeffit@millenia.cars.aps.anl.gov
Subject: [Ifeffit] fitting
Dear all
I am trying to use artemis to do fitting to CeO2. But really I cant get the
right way to do that.
During the fitting, I am using amp as set and change in N degeneracy of the
path
Dear all
I am trying to use artemis to do fitting to CeO2. But really I cant get the
right way to do that.
During the fitting, I am using amp as set and change in N degeneracy of the
path. attached is the best fit i got but it still not good and the chi-square
is 41.109065479
so can you suggest
t; I have XAFS measurements, performed at SSRL at room temperature, of three
> compounds. All compounds have multielemental character and I have K-edge
> XAFS of two elements in each compound. It is desirable to make IFEFFIT
> fitting of both edges simultaneously. In all cases random solution of
mpounds have multielemental character and I have K-edge
> XAFS of two elements in each compound. It is desirable to make IFEFFIT
> fitting of both edges simultaneously. In all cases random solution of
> competing elements is assumed, but there are ferroelectricity,
> superconductivity or mag
Dear friends, Sam Webb, Bruce Ravel or any other,
I have XAFS measurements, performed at SSRL at room temperature, of three
compounds. All compounds have multielemental character and I have K-edge
XAFS of two elements in each compound. It is desirable to make IFEFFIT
fitting of both edges
Hi Mohamed:
It is hard to help you without some more information. The coordination
number (CN) is a little bit complicated by the high correlation it has
with the value for S02, degeneracy, and the normalization edge step.
You have to have all of those things correct to get the CN correct.
If you
Dear all
I am trying to fit some data of coordination number 8, but I always find the
fitting of the first shell give the coordination number only about 0.5.
I
do not know what is wrong. Do I need to fit first and second and third
shells altogether, and if that is right how Can I do that??
Thanks
Hi Abhijeet,
I think that there is a problem with you structure for Cu2O. Each Cu
atoms must be coordinated by more than just two O atoms in the first
shell.
Shelly
On Thu, Jan 21, 2010 at 1:28 AM, Abhijeet Gaur wrote:
> Hello Sir,
> I had done fitting of a Cu2O data taken at SS
The very valid question whenever the topic of empirical standards
comes up is "Why do you think you need it?" I am unconvinced that
empirical standards are ever needed. Of course, I am also unconvinced
that I am right in saying that! So who knows...? There is some
evidence that empirical stan
On Monday 04 January 2010 10:16:15 pm you wrote:
> Dear all,
> Can somebody please explain to me what is theoretical standard and what is
> experimental standard. My understanding of theoretical standard is the
> crystallographic data. However, it is first time I heard experimental
> standard.
> Th
. I guess that's what you did.
mam
- Original Message -
*From:* Frenkel, Anatoly <mailto:fren...@bnl.gov>
*To:* ifeffit@millenia.cars.aps.anl.gov
<mailto:ifeffit@millenia.cars.aps.anl.gov>
*Sent:* Monday, January 04, 2010 7:43 PM
*Subject:* Re
).
A.
From: ifeffit-boun...@millenia.cars.aps.anl.gov
To: XAFS Analysis using Ifeffit
Sent: Mon Jan 04 22:54:30 2010
Subject: Re: [Ifeffit] Fitting using Experimental standard
Ah, I see. I think Artemis has some way of putting in experimental phase and
Re: [Ifeffit] Fitting using Experimental standardAh, I see. I think Artemis
has some way of putting in experimental phase and amp, but that may be just to
make a "corrected" FT. Is that so?
Otherwise, I suppose it should be possible to write a fake FEFF path file and
read it in
Analysis using Ifeffit
Sent: Mon Jan 04 22:34:56 2010
Subject: Re: [Ifeffit] Fitting using Experimental standard
You're describing the way many of us, including me, used to analyze data before
FEFF became as reliable and easy to use (courtesy of
Artemis and the like) as it is now. As sho
--- Original Message -
From: "Fiona R. Kizewski"
To: ; "XAFS Analysis using Ifeffit"
Sent: Monday, January 04, 2010 7:16 PM
Subject: Re: [Ifeffit] Fitting using Experimental standard
Dear all,
Can somebody please explain to me what is theoretical standard and what is
ex
. The amp and phase
files are simple 2-column ASCII, thus readable anywhere.
mam
- Original Message -
From: "Frenkel, Anatoly"
To: "XAFS Analysis using Ifeffit"
Sent: Monday, January 04, 2010 6:21 PM
Subject: Re: [Ifeffit] Fitting using Experimental standard
I k
Hi Fiona,
An experimental standard is a spectrum of a known material (the term
is also often used for the known material itself, in addition to its
spectrum). If you use Athena to do a linear combination fit, you are
most commonly using experimental standards to do it.
A theoretical stand
Dear all,
Can somebody please explain to me what is theoretical standard and what is
experimental standard. My understanding of theoretical standard is the
crystallographic data. However, it is first time I heard experimental
standard.
Thanks
Fiona R. Kizewski
Ph.D. Candidate
Department of Chemist
abhijeet gaur
Sent: Mon 1/4/2010 9:15 AM
To: ifeffit
Subject: [Ifeffit] Fitting using Experimental standard
A very happy new year to all
Generally the fitting is done using theoretical standards. For that in Artemis,
we give input as crystallographic data. But If we want to use an
On Monday 04 January 2010, 09:15:37 am, abhijeet gaur wrote:
> Generally the fitting is done using theoretical standards. For that in
> Artemis, we give input as crystallographic data. But If we want to use an
> experimental standard instead of
> theoretical standard, how that can be done. Is it p
A very happy new year to all
Generally the fitting is done using theoretical standards. For that in
Artemis, we give input as crystallographic data. But If we want to use an
experimental standard instead of
theoretical standard, how that can be done. Is it possible to use
experimental standard in
> Hi all,
> I am fitting Cu2O data. But when I fit the first shell using the
> first path, I got the guess value for SS parameter negative which is around
> -0.0028 and also the guessed value for SO2 parameter comes out to be around
> 0.52. Are these values logically correct as I am getting a nice
Hi Abhijeet:
I wasnot able to view the BMP. Perhaps a PNG or JGP would be a better
format. in any case, a figure is very hard to assess. My incilnation is
to say that you hve something very wrong with your fitting if your SS is
negative. This is not really very physical.
If you could atta
Hi all,
I am fitting Cu2O data. But when I fit the first shell using the
first path, I got the guess value for SS parameter negative which is around
-0.0028 and also the guessed value for SO2 parameter comes out to be around
0.52. Are these values logically correct as I am getting a nice f
Hello Matt Sir,
Thanks a lot. I will include the error bars in fitted
value for sure.
with regards
Abhijeet Gaur
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Hi Abhijeet,
On Fri, Apr 24, 2009 at 7:09 AM, abhijeet gaur wrote:
> Hello Matt Sir,
> Thanks a lot for your valuable sugestions. I had
> fitted the Cu foil spectra as you suggested. I had taken same SO2 value for
> all the paths and after fitting the first shell , making it
Hello Matt Sir,
Thanks a lot for your valuable sugestions. I had
fitted the Cu foil spectra as you suggested. I had taken same SO2 value for
all the paths and after fitting the first shell , making its parameter fix
when fitting second shell I changed the fit R range 2.9- 3.7
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