Thanks for the information. I apologize if this is a one-off situation but I
recently returned to some XANES calculations in Feff and noted that the
Webatoms link stopped working. Would these Argonne change prevent access to
the Webatoms like the hyperlink that Bruce Ravel has
https://urldefe
I am not sure there was an instance of Feff 9 directly on Artemis only Feff 8
as far as I can remember.
Chris
*
Dr. Chris Patridge
Associate Professor
Department of Chemistry
SASE 314
D’Youville University
320 Porter Ave
Buffalo, NY 14201
716-829-812
Stefan,
The simple 4 parameter fit typically involves just a single path such as the
first coordination shell. Do you have multiple paths or multiple unique
scatterers inside the first coordination?
Chris
> On Aug 18, 2022, at 7:50 AM, Mangold, Stefan (IPS)
> wrote:
>
> Dear all,
>
> I
I think everyone might be able to help if you first give a more detailed
explanation of how you extracted the data from the those papers as that might
have much more influence
Hope that helps,
Chris
*
Dr. Chris Patridge
Assistant Professor
Department
similar issues with Larch. The data (edge Jump 0.25), 200.k counts per
> channel. Used Fluorescence signal for Athena and Larch. Used the same
> parameter and got different result. Very similar to yours …
>
> best regards
>
> Stefan Mangold
>
>> Am 25.10.2021 um 14:41 sc
with a little
googling.
hope that helps,
Chris
**
Dr Christopher Patridge
Associate Professor
Dept of Chemistry
SASE 315
716-829-8096 | patri...@dyc.edu
www.dyc.edu <http://www.dyc.edu/>
Social: Twitter <http://www.twitter.com/drpatridgc>
Valerie,
What type of energy range are you looking at? How far back do samples go?
Chris
**
Dr Christopher Patridge
Associate Professor
Dept of Chemistry
SASE 315
716-829-8096 | patri...@dyc.edu
www.dyc.edu <http://www.dyc.edu/>
Social: T
One way to import the data is to use separate calcs, one with Ca and one with
U. To get the mixed, you might alter the Feff file and replace some U with Ca
and vice versa. There are many others who probably have a better method but
this will at least get over the partial occupancy problem in A
sample you put in the
capillary tube or how much of the absorption element? Otherwise, really the
only answer is, “it depends.”
hope that helps,
Chris
**
Dr Christopher Patridge
Associate Professor
Dept of Chemistry
SASE 315
716-829-8096 | patri
Thanks Matt,
Is there a method in Larch GUI to create a difference spectrum between files?
Thanks,
Chris
**
Dr Christopher Patridge
Assistant Professor
Department of Chemistry
SASE 315
D’Youville College
320 Porter Ave.
Buffalo, NY 14201
716-829
Hi Mike,
I would suggest that, as Carlo mentions, that because you cut off at 2200 eV,
the post edge background function in purple might be skewed a bit. I might be
use values ~2190 eV and 2164 eV? Though it appears to be a “flat” region where
you place the points, it may actually not be all
Should probably collect the data in triplicate….
Chris
**
Dr Christopher Patridge
Assistant Professor
Department of Chemistry
SASE 315
D’Youville College
320 Porter Ave.
Buffalo, NY 14201
716-829-8096 / 315-529-0501
patri...@dyc.edu
> On No
**
Dr Christopher Patridge
Assistant Professor
Department of Chemistry
SASE 315
D’Youville College
320 Porter Ave.
Buffalo, NY 14201
716-829-8096 / 315-529-0501
patri...@dyc.edu
> On Oct 18, 2018, at 10:55 AM, Elien Lemmens
> wrote:
>
> Dear,
>
>
Daniel,
Those distances are really far away and I think it would really difficult to
see in EXAFS even with pretty high quality data. Is there are other
information from diffraction that suggests these distances?
Chris
**
Dr Christopher Patridge
ing however Athena
> closes/crashes.
>
> I will try on a different system.
>
>
>
> Thanks again,
>
>
>
> Chris
>
> Sent from my iPhone
>
>
> On Apr 3, 2018, at 11:52 AM, Matt Newville
> wrote:
>
> Hi Chris,
>
>
>
> On Mon, Apr 2
appreciated.
Thanks in advanced,
Chris
--
Dr. Christopher Patridge
Assistant Professor of Chemistry
Dept of Chemistry
SASE 315
D'Youville College
320 Porter Ave., Buffalo, NY 14201
716-829-8096
16:07:25: Name "Demeter::Templates::T" used only once: possible typo at
/opt/local/lib/pe
of the spectra in the
main screen of Athena. This allows you to compare the spectra you previously
fit and then go back to LCF and fit a new spectrum with the standards.
Chris
Dr. Christopher Patridge
Assistant Professor of Chemistry
Dept of Math and
Dr. Christopher Patridge
Assistant Professor of Chemistry
Dept of Math and Natural Science
D'youville College
320 Porter Ave., Buffalo, NY 14201
Phone: 716-829-8096
Email: patri...@dyc.edu
On Jan 16, 2015, at 10:21 AM, Marcelo Alves wrote:
>
Chris
Dr. Christopher Patridge
Assistant Professor of Chemistry
Dept of Math and Natural Science
D'youville College
320 Porter Ave., Buffalo, NY 14201
Phone: 716-829-8096
Email: patri...@dyc.edu
On Oct 15, 2014, at 10:21 AM, Leon Clarke wrote:
> I’d like to report a possib
Dr. Christopher Patridge
Assistant Professor of Chemistry
Dept of Math and Natural Science
D'youville College
320 Porter Ave., Buffalo, NY 14201
Phone: 716-829-8096
Email: patri...@dyc.edu
On Sep 29, 2014, at 11:44 AM, Carlos Triana Estupinan
Hello,
Could there be any information or insight in the XANES data? Localized
electrons might significantly change the edge structure for the system.
Just a thought,
Chris
Dr. Christopher Patridge
Assistant Professor of Chemistry
Dept of Math
Julius,
I again did not find answer to the error but you could also try the following
entity of ATOMS on the web which easily allows a huge number of sites
http://cars9.uchicago.edu/cgi-bin/atoms/atoms.cgi
Chris
Dr. Christopher Patridge
Assistant
ry to have sites beyond the 3rd
shell or so since these contribute negligibly to the EXAFS.
Chris
****
Dr. Christopher Patridge
Assistant Professor of Chemistry
Dept of Math and Natural Science
D'youville College
320 Porter Ave., Buffalo, NY 14201
Phon
Anthony,
I would suggest instead of the artemis file that you sent, you instead
send the Athena file showing the data structure for the samples. It
does crash on my computer as well so any investigation might be rather
difficult.
Chris
Christopher J. Patrid
I am pretty sure you can delete old fits in the fit log. Check and
remove them.
Chris Patridge
Christopher J. Patridge, PhD
NRC Post Doctoral Research Associate
Naval Research Laboratory
Washington, DC 20375
Cell: 315-529-0501
On 7/3/2013 3:03 PM, Chachi Rojas
Hello Washington,
Determining the bond angle is possible but there are vast resources and
examples of bond angle models and calculations available to help to
understand this. You should probably search "EXAFS bond angles" and it
should keep you busy for quite a while. In general these kinds
Hi Jason,
Would it fix the problem if you duplicate a dataset and rename the files
in Athena instead of just trying to reimport the same dataset in
Artemis? It appears to work for me. I loaded a dataset and then copied
it in Athena and renamed it duplicate.026. I was able to import both
an
Hello,
I have a question about (D)Artemis. After saving a project, I used the
Close option under File. This does remove the datasets and feff
calculations but it keeps the name of the project in main window
header. Is there a way to begin a new project other than closing
Artemis and/or beg
Alex,
Where was the XANES data collected? Unless the write format is really
unique, I would suspect that you could just open the raw data in Athena
without much trouble even if the data file extension is txt. The
developer has made Athena pretty flexible for data import. Those
extensions a
Quick note,
I have been using this program for a few years and it has never removed
needed DLL files from any of the computers I have used it on... I in
fact used it the other day. Though I believe I have never checked a
number of options that CCleaner gives you during it's "cleaning." I
h
You can process the data but the L3-edge for 1st row transition elements
(Mn and Ni) is only separated by 10-15 eV from the L2 edge so EXAFS
analysis is not possible.
good luck,
Chris
Christopher J. Patridge, PhD
NRC Post Doctoral Research Associate
Naval Rese
Eva,
I don't how flexible would consider exporting the fits you have
completed and using a plotting software (Excel, Origin, Qplot,
sigmaplot, Igor) to generate the number of adjustments you require.
Chris
Christopher J. Patridge, PhD
NRC Post Doctoral Resear
Cyril,
Is the copper foil a separate file or is this file imported together
with the other scans as a reference channel?
If separate files, then there is not a clear relationship between sample
and the foil since these were collected at different times and hence
corrections for drift or othe
Hello Cyril,
Is there a particular reason for moving the data to Matlab and
using MBACK rather than the built-in procedure in Athena? From
your email, it seems that you have the raw data which you then
merge. I would feel confident in performing all the d
George,
It seems rather unconventional to try and merge data which has different
energy grid spacing? I thought the main point of merging data is to
reduce the noise and uncertainty of a measurement. I am not sure how
the exact method of merging data is implemented but I don't think it is
f
Well that is interesting,
As was asked earlier, what is the fitted reff from the model? It would
be rather non-physical and probably suggest a poor model, but perhaps
the bond length is shifted well beyond the rmax which you show sets as 7
A and that is why you are receiving the error.
Chri
> Dev
>
>
> On Wed, Feb 20, 2013 at 8:26 AM, Christopher Patridge <
> patri...@buffalo.edu> wrote:
>
>> Dev,
>>
>> I don't know if my email was received. The think the problem is what you
>> interpret as rmax. Rmax in artemis is the maximum value
Dev,
I don't know if my email was received. The think the problem is what
you interpret as rmax. Rmax in artemis is the maximum value of R that
you fit the data with, whereas rmax in feff is the largest distance from
the center absorbing when calculating all the paths.
The reason changing
Thank you for the discussion Matt and Jason,
My main objective was to decide between the two different reported
R-factors in some older Artemis fit file logs. I suspect that the
analysis was prematurely completed because the user found small R-factor
values printed out along with the other fi
Hello List,
I know that Horae is no longer supported but I had quick question about
the R-factor.
I search the mailing list and found this post from 2006 concerning
different R-factors in the fit log
I have a question about Artemis log file. I noticed that two r-factors are
reported in th
Hi List,
My project file crash about five minutes and I found the dartemis log
file attached before opening the program again which I hope will explain
the problem. is there a limit to the number of datasets in Artemis?
Thanks,
Chris
--
Christopher J. Patr
en.
B
On Thursday, January 17, 2013 08:40:28 AM Christopher Patridge wrote:
Hi all,
Is there a way to remove data sets, feff.inp, or atoms.inp from the main
window list? I know this question was raised at one of Bruce's XAFS
seminars at Diamond. I looked at the current Demeter List of Thi
Hi all,
Is there a way to remove data sets, feff.inp, or atoms.inp from the main
window list? I know this question was raised at one of Bruce's XAFS
seminars at Diamond. I looked at the current Demeter List of Things to
Do and did not see specifically removing them, just reorganizing lists.
uestion.
--Scott Calvin
Sarah Lawrence College
On Jan 15, 2013, at 9:21 AM, Christopher Patridge wrote:
Hello Users,
I was looking for an opinion about the chi(k) signal in a set of data I
am analyzing. Brief background, this is a set of in-situ XAS data
collected at the Fe K edge from a worki
Zhaomo,
I suspect that you have jumped right into EXAFS. You should really make
use of the numerous resources available to get a better handle on data
analysis. You would make far better progress in EXAFS than waiting
around for answers here.
Chris
Christo
Zhaomo Tan,
I think you have to set the path degeneracy to 1 because the model you
used for Cu in Artemis has already found that there are 12 degenerate
paths which make up the first scattering distance. By setting it to
one, you then create a fitting parameter for the coordination number
CN
Hello Nilmar,
You mention floating the so2 value between two values? Can you constrain
that value and completely remove it from the fit? It can usually be
reasonably determined by standards. You might also take a look at the
correlations in your fit. As another general guideline, when posting
i
Jatin,
If these changes are systematic and you somewhat understand the physical or
chemical process associated with the sample, then why not just build a
model and do a structural fitting?A simple peak ratio comparison maybe
helpful but a much stronger argument and interpretation can be made
hello Kyler,
could you run a virtual machine of ifeffit on Linux or windows with
virutal box or VMWare? at least until the X problem is resolved? I
thought I did run it on mountain lion last week but maybe I was confused, I
will check when I return home. I also run it under parallels on window
e bug report -- that is clearly a problem. I'll look into it
> and get back to you.
>
> B
>
>
> From: ifeffit-boun...@millenia.cars.aps.anl.gov [
> ifeffit-boun...@millenia.cars.aps.anl.gov] on behalf of Christopher
> Patridge [patri
Ismael,
You do really not need exact parameters which can is helpful in EXAFS. Can
you find any references on the V-C bond length? Since CO is linear, the
V-O and V-C-O scattering should be possible to roughly establish. I think
a number of general inorganic textbooks might have information suc
Dear All,
I recently starting using FEFF9 for XANES and I am trying to calculate
LiCoO2 structure with deintercalation. The SCF iteration fails to converge
at the 3rd iteration and I do not understand what setting I have used which
is causing this hang up. I tried several different SCF radii in
There is a font setup file in Ifeffit. Some of the preset font sizes
prevents full view of the gui interface. I had to do this when using Linux
on my laptop. I cannot quite remember what the exact name of the file is
but you can manually change the fonts so the screen fits.
buena salud,
Chris
helps me figure out what's going wrong.
>
> B
>
> On Thursday, August 18, 2011 02:09:24 pm Christopher Patridge wrote:
> > Hello all,
> >
> > I recently (yesterday) installed the new Dementer package with Strawberry
> > perl on a freshly installed XP Pro SP
Pieter-Jan,
Did you collect reference spectra along side the unknown samples? In that
case just calibrate one of the reference channels and then use align spectra
which shifts the the other selected reference spectrum to the calibrated
one. Each reference channel will be shifted to the calibrate
Brandon,
I have a question about your method. You mention that you pick E0 based on the
1st peak of the derivative for each sample then extract chi(k). Have you tried
constraining E0 across the set? I have thought that in order to make a good
comparison between samples in a set, a common E0
On 5/10/2011 2:49 PM, Francisco Garcia wrote:
Dear all,
I wish to ask a somewhat novice question: What does the acronym FEFF stand for?
Thank you.
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