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
Dear all,
I have a question about the R factor: how can I decide if the difference
between the R factors of 2 fits is statistically significant, i.e, how can I
calculate the uncertainty which has to be associated to the R factor?
B.R.,
Lisa
to implement it. Since fits in Artemis are usually done with
multiple k-weights, it wasn't clear to me how to display the
information in the clearest manner.
The "overall" R factor, the one that Ifeffit reports after the fit
finishes, includes all the data and all the k-weights used
Hi Lisa,
At 07:23 AM 1/5/2007, you wrote:
I have a question about the R factor: how can I decide if the
difference between the R factors of 2 fits is statistically
significant, i.e, how can I calculate the uncertainty which has to
be associated to the R factor?
As I understand it, you
Hi Everyone,
I have a question about Artemis log file. I noticed that two r-factors are
reported in the log file. One is in the fifth line and it is called 'R-factor'
and the other one is under the data set fitting conditions and it is called
'r-factor for this data set'.
Good afternoon,
Could you please tell me what is the difference between the calculation
of the R-factor and the NSS ?
I found that R-factor is equal to : sum((data - fit)^2)/sum(data^2) and
NSS = sum((data - fit)^2)/sum(data^2)*100
But when I compare the R-factor obtained by Athena and the
On Friday 23 June 2006 05:01, you wrote:
> I have a question about Artemis log file. I noticed that two r-factors are
> reported in the log file. One is in the fifth line and it is called
> 'R-factor' and the other one is under the data set fitting conditions and
> it i
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
Hi Jon Petter,
On Tue, Jul 12, 2022 at 12:46 AM Jon-Petter Gustafsson <
jon-petter.gustafs...@slu.se> wrote:
> Hello all,
>
>
>
> I have been a frequent user of Athena for many years, mostly for
> interpreting P K-edge XANES spectra. Until last week I thought that the
Hello all,
I have been a frequent user of Athena for many years, mostly for interpreting P
K-edge XANES spectra. Until last week I thought that the R factor in Athena was
always defined as:
sum( [data_i - fit_i]^2 )
---
sum( data_i^2 ]
This is also the
Hello Marine,
On Tue, May 16, 2017 at 4:59 AM, Marine Albertelli <
marine.alberte...@univ-pau.fr> wrote:
> Good afternoon,
>
> Could you please tell me what is the difference between the calculation of
> the R-factor and the NSS ?
>
> I found that R-factor is equal to :
Hi Lisa,
In general the R-factor is good if it is less than a few percent. The
value reported is 0.01 or 1% then the fit is satisfactory. Just as a
note the R-factor is calculated over the entire data range given by rmin
and rmax of the fit, so make sure that they are reasonable values.
To
Jesus,
On Mon, May 23, 2016 at 7:08 AM, Jesús Eduardo Vega Castillo <
jeve...@gmail.com> wrote:
> Dear list,
>
> I am back with a new consultation on EXAFS fitting within Artemis.
>
> I have made a fit and obtained a reduced Chi2 value of 391 and R-factor of
> 0.014 u
Perhaps next time I'll notice the attachment ...
I don't see that "r factor for k-weight=..." in my old projects; I'm not
sure if I just never used that version? I checked some Artemis 0.8.006
logfiles from 2009 and per-k-weight R-factors aren't in there, so tha
g within Artemis.
>>
>> I have made a fit and obtained a reduced Chi2 value of 391 and R-factor
>> of 0.014 using 9 variables. Then I have added two more paths increasing the
>> number of variables up to 12 and then I obtained a reduced Chi2 of 3039 and
>> R-factor of 0.00
On Wednesday, March 13, 2013 08:24:41 PM davood dar wrote:
> 1. *1*.What is the ideal value of R- factor for any fit.
R-factor is a way of expressing percentage misfit. Smaller is
generally better, although smaller is not better if other aspects of
the fit are not defensible.
Dear list,
I am back with a new consultation on EXAFS fitting within Artemis.
I have made a fit and obtained a reduced Chi2 value of 391 and R-factor of
0.014 using 9 variables. Then I have added two more paths increasing the
number of variables up to 12 and then I obtained a reduced Chi2 of
re slightly different, I have appended the message
> with these results. the very low value of R-factor produced with the 64bit
> system is difficult to interpret. the questions are;
> 1- how to account for these differences?
> 2- if I to publish something, which measure of the quality
very dilute fluorescence, it's reasonable to expect statistical
effects to inflate the R-factor a bit.)
R-factor > 0.10: Serious problems with the fit. The underlying model
may be incorrect. It's best at this stage to look at the spectrum for
clues. Maybe the wiggles are qualitatively
Dear Eugenio,
> I see that the R-factor is pretty good, 1.74%, amp is high cause is
> correlated with the coordination number and always have big errors., delr
> has the error of the total distance, so it is ok, but ss and enot have a a
> really big error, is this normal?
What
Dear iffefit users,
I am using the latest version of Demeter/Artemis to fit some EXAFS
data. I'm running Win 7 64.
I found in Horae that when I fit multiple datasets it would output the
R-factor for each dataset in the fit. I would really like these values
in the newest version.
I found o
Hi Chris,
Might be helpful also to link to the archived thread you're talking about.
http://millenia.cars.aps.anl.gov/pipermail/ifeffit/2006-June/007048.html
Bruce might have to correct me on this, but if I remember right there were
individual-data-set R-factor and chi-square calculatio
Thanks, Matt, I'll give it a try.
--Scott
On Jan 8, 2012, at 10:06 PM, Matt Newville wrote:
It should be possible to calculate an R-factor or chi-square
statistics with a fairly simple ifeffit macro, using the functions
vsum() (to sum an array) and
was fitting, there are only 8 parameters in both two method. So that
independent data point and variables are same.
Both 1st and 2nd had same R-factor but reduced chi-square of 1st was lager than
that of 2nd.
It has been known that R-factor is independent of error( uncertainty in the
measurement
Hi all,
Could any tell me in a simple language about the error bars
returned by the EXAFS fitting program?
what
do they exactly represent?How is
it determined?How is
the number of iterations decided.In
addition to R-factor what are the other parameters which
Dear iffefit user,
I found on a paper (E.A. Stern et al. /Physica B 208&209 (1995) 117 120) the
definition of R quality factor as:
R_factor ≡ < ∆chi(R space))> = √[ ∑ |chi_C(Ri) – chi_E(Ri)|2 / ∑( chi_E(Ri))2]
> formula 3
Where Chi(Ri) is a complex function (imagi
Hi Scott,
On Sat, Jan 7, 2012 at 12:42 PM, Scott Calvin wrote:
> Hi all,
>
> Is there a way to get Athena (or Ifeffit) to report an R-factor for a linear
> combination sum, as opposed to a fit? Artemis does that for FEFF fitting, and
> Athena will do a linear combination sum (&
rrect me on this, but if I remember right there were
> individual-data-set R-factor and chi-square calculations at some point,
> which come not from IFEFFIT but from Bruce's own post-fit calculations, and
> these eventually were found to be pretty buggy and were dropped.
>
> I don
meters for Mg like bonding length, disorder and others were set.
> When I was fitting, there are only 8 parameters in both two method. So that
> independent data point and variables are same.
>
> Both 1st and 2nd had same R-factor but reduced chi-square of 1st was lager
> than that o
Hi Sandra,
On Sat, Apr 6, 2013 at 12:37 PM, Sandra Luber wrote:
> Dear Matt Newville,
>
> I do some fitting with ifeffit using EXAFS data generated by feff.
> I wonder how the R-factor is calculated. Unfortunately,
> I have not found any definition yet. Would it be possible
>
Hello Chris.
- I don't have an answer regarding the R-factor.
- Noise or glitch: how does I0 look like? Is the glitch you suspect
visible in I0 at this energy? If you're refering to the feature that
points downwards at 8A-1, it actually shifts with the spectra (I can
see two groups
Hi Scott,
here I copy a part of the report:
Independent points = 6.222656250
Number of variables = 4.0
Chi-square = 247.145092496
Reduced Chi-square = 111.193574128
R-factor= 0.017422216
Guess
Hi all,
Is there a way to get Athena (or Ifeffit) to report an R-factor for a linear
combination sum, as opposed to a fit? Artemis does that for FEFF fitting, and
Athena will do a linear combination sum ("plot data + sum" with weights entered
into the LCF standards boxes), but I d
foil with the two
diffrent machines, a 32 bit and 64 bit ones, both running widows7, 32
ans 64 bit respectively.
The results obtained are slightly different, I have appended the
message with these results. the very low value of R-factor produced
with the 64bit system is difficult to interpret. the
: 345.8050781
R-factor: 0.0026486
Number of data sets : 1
: k-range = 2.942 - 11.043
: dk= 1
: k-window = hanning
: k-weight = 1,2,3
: R-range = 1.115 - 3.5
: dR= 0.0
: R-window
dations by not reporting chi-square. Of course, I tend to work
in circumstances where the signal-to-noise ratio is very high, and
thus the statistical uncertainties make a very small contribution to
the overall measurement error. In such cases I have become convinced
that the R-factor alone p
effit/2005-October/006613.html
> http://cars9.uchicago.edu/ifeffit/FAQ/FeffitModeling
>
> I am waiting also for the answer from authors
I would have said these questions have been answered, but maybe I
misunderstand... What is the question you are waiting to be answered?
All of chi-square
On Saturday, January 07, 2012, 01:42:43 pm, Scott Calvin wrote:
> Hi all,
>
> Is there a way to get Athena (or Ifeffit) to report an R-factor for a
> linear combination sum, as opposed to a fit? Artemis does that for FEFF
> fitting, and Athena will do a linear combination sum (&
program?
what
do they exactly represent?How is
it determined?How is
the number of iterations decided.In
addition to R-factor what are the other parameters which determines a good
fit.For a
R-factor ~0.001, if the value of chi2~10,000
and reduced chi2 ~ 500
data. I'm running Win 7 64.
>
> I found in Horae that when I fit multiple datasets it would output the
> R-factor for each dataset in the fit. I would really like these values
> in the newest version.
>
> I found on the todo list
> (https://github.com/bruceravel/demeter
hi-square : 756.5273522
R-factor: 0.0023036
Measurement uncertainty (k) : 0.0002947
Measurement uncertainty (R) : 0.0004735
Number of data sets : 1
Happiness = 100.00/100 color = #D8E796
* Note: happiness is a semantic parameter and should *
*
Thank you Scott,
I guess that is a refinement of my question concerning R-factor.'
Chris
Christopher J. Patridge, PhD
NRC Post Doctoral Research Associate
Naval Research Laboratory
Washington, DC 20375
Cell: 315-529-0501
On 1/15/2013 9:39 AM, Scott C
ts : 17.7666016
> Number of variables : 17
> Chi-square : 265.0947132
> Reduced chi-square : 345.8050781
>
> R-factor: 0.0026486
>
> Number of data sets : 1
> : k-range = 2.942 - 1
06613.html
http://cars9.uchicago.edu/ifeffit/FAQ/FeffitModeling
I am waiting also for the answer from authors
I would have said these questions have been answered, but maybe I
misunderstand... What is the question you are waiting to be answered?
All of chi-square, reduced chi-square, and R factor e
our model of the data is much better than that data
> uncertainty. Many people describe these as "systematic errors" and
> include alll sorts of data processing artifacts as well as errors in
> the Feff calculations.
>
> For us, reduced chi-square is almost always >>
quare =4334.684537717
Reduced Chi-square = 691.819976095
R-factor= 0.004250325
amp = 0.8649100 +/- 0.0412220(1.)
enot= 5.6049380 +/- 0.2950270(0.)
delr=-0.02
hat should be reported, I do deviate from the IXAS
> recommendations by not reporting chi-square. Of course, I tend to work
> in circumstances where the signal-to-noise ratio is very high, and
> thus the statistical uncertainties make a very small contribution to
> the overall measure
Bruce,
Perhaps you noticed the "Fit color" was red (large R-factor 0.074496,
poor fit, also seen in the attached figure in the last email) when you
loaded in the project file I sent you. When you hit Fit button again the
"Fit color" might turn to green indicating good
OK, good answer Scott. My fits have lower values of R-factor but when I depict
them in k-space they do not fit quite well to the experimental data due to the
short range of R space chosen, of course if I increase range of R then I hope
fits in k space will look better. When I talked about
rt of the report:
>
> Independent points = 6.222656250
> Number of variables = 4.0
> Chi-square = 247.145092496
> Reduced Chi-square = 111.193574128
> R-factor= 0.017422216
>
> Guess para
ing like this:
Independent points = 13.166992187
Number of variables = 8.0
Chi-square =1534.709946959
Reduced Chi-square = 297.021921317
R-factor= 0.000128095
Measurement uncertainty (k) = 0.6042
: 17.7666016
>> Number of variables : 17
>> Chi-square : 265.0947132
>> Reduced chi-square : 345.8050781
>>
>> R-factor: 0.0026486
>>
>> Number of data sets : 1
>> : k-range = 2.94
Chi-square : 0.000
Reduced chi-square : 0.000
R-factor: 0.000
Number of data sets : 1
Happiness = 100.00/100 color = #D8E796
26 AM Tsuei, Ku-Ding wrote:
> Bruce,
>
> Perhaps you noticed the "Fit color" was red (large R-factor 0.074496,
> poor fit, also seen in the attached figure in the last email) when you
> loaded in the project file I sent you. When you hit Fit button again the
> "Fit
ange ( k = 2-7 and R = 1-2) really constrains the model
> Nidp = 3.31. Luckily, multiple datasets ( 8 ) to the rescue to give me
> some flexibility. In a multiple dataset fitting, is the R-factor of the
> whole set just the average or total mismatch across all the data
dels
with different number of variables. Many analysis programs report
only a value like R-factor (ie, the misfit not scaled by the
measurement uncertainty or number of free parameters in the data).
Again, this is an OK measure of the misfit, though it too is scaled
somewhat arbitrarily, and cannot b
th, is the magnitude of the
DW factor determined by assuming the total path length R is the appropriate
length to use for the correlation term in the Debye spectral density? It seems
like it would not be reasonable to treat all paths of the same R as having the
same Debye-Waller factor sinc
On Friday 09 January 2009 09:12:16 am Bindu R. wrote:
> Could any tell me in a simple language about the error bars returned by the
> EXAFS fitting program?
> what do they exactly represent?
> How is it determined?
> How is the number of iterations decided.
> In addition to R-f
points = 8.239257812
Number of variables = 1.0
Chi-square = 0.12000E+37
Reduced Chi-square = 0.165762849E+36
R-factor= NaN
Measurement uncertainty (k) = 0.000437667
Measurement uncertainty
ho(r)" distributions of
interatomic distances, which are related by:
P(r,lambda)=rho(r)*[[exp(-2r/lambda)]/r^2] . For the second cumulant
(Debye-Waller factor or sigma^2) and higher terms, the difference
between "effective" and "real" values is not significant unless the
de exact bonding length and third culmulant
because their correlation. I think that the relation of both bonding length
and third culmulant is similar to that of number and debye-waller factor.
> Is it right to find bonding length and third culmulant like finding
number and debye-waller factor usin
ables, and approximately 41.333
measurements
Weights sum to 1: no
Weights forced between 0 and 1: no
Overall e0 shift used: yes
Noise added to data: 0
R-factor = 0.0003537
Chi-square = 0.00815
Reduced chi-square = 0.858
.standard weight
>
>
> On Monday, October 22, 2012 06:41:26 AM Tsuei, Ku-Ding wrote:
> > Bruce,
> >
> > Perhaps you noticed the "Fit color" was red (large R-factor 0.074496,
> > poor fit, also seen in the attached figure in the last email) when you
> > loaded in the
Thanks, Bruce.
Does the math expression in IFEFFIT include the term -4k*sigma2*(1/labmda
+1/R) in the phase? If yes, the 1st cumulant is sigma1= R+dR. If no, sigma1=
R+dR+2*sigma2*(1/labmda +1/R). It this correct?
Yuan
On 4/1/11 2:18 PM, "Bruce Ravel" wrote:
> On Friday, April 0
Are you determining bond length from the magnitude of chi(R) or are you
fitting ab initio data to the curves? In my experience the |chi(R)|
peaks are usually closer than the actual bond distances due to phase shift.
Dr Somaditya Sen wrote:
> Hi All
> I am having problems in comparing th
R-factor: 0.0266456
Measurement uncertainty (k) : 0.0007222
Measurement uncertainty (R) : 0.0017191
Number of data sets : 1
Happiness = 87.35/100 color = #F6EC91
ish a qualitative XANES paper and an EXAFS
paper. Any suggestions on the type of information (plots, tables, R-factor,
etc.) that should be included in each paper separately would be appreciated.
Thanks,
Matthea Peck
___
Ifeffit mailing list
If
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. *1*.What is the ideal value of R- factor for any fit.
2. *2. * Can we use (fit) the theoretical model
05100 //Debye waller factor
2. fitting results
fit results, goodness of fit, and error analysis:
independent points in data= 8.152
number of variables in fit= 3
degrees of freedom in fit = 5.152
r-factor of fit = 0.002700
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
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
Hi all,
Could someone please answer my questions? I would really appreciate your help.
1. For linear combination fitting, there are three indicators for the goodness
of fitting: R-factor, chi-square and reduced chi-square. Could anyone tell me
how they work?
2. Since TEY is sensitive for the
Hi Juan,
They're consistent. The higher r-factor on the kwt-1 data might be a
clue about how reliable part of your data range is...since it's the
kwt-1 that's higher, it may be that the low end of the k-range is not
being fit very well (look at the k-space and q-space fits t
hat is
> happening?
>
>
> Independent points = 8.239257812
> Number of variables = 1.0
> Chi-square = 0.12000E+37
> Reduced Chi-square = 0.165762849E+36
> R-factor=
257812
> Number of variables = 1.0
> Chi-square = 0.12000E+37
> Reduced Chi-square = 0.165762849E+36
> R-factor= NaN
> Measurement uncertainty (k) = 0.000437667
> Measurement uncertainty (R)
ly for the most recent fit but, for the previous fit it
will have been overwritten by the newer fit. Some of the other info, such as
R-factor by k-weight seems to get overwritten too.
A video of this behaviour can be found here:
https://wwwa-e.ucl.ac.uk/cgi-bin/dropbox/dropbox.cgi?state=pickup_i
previous fit it will have
been overwritten by the newer fit. Some of the other info, such as
R-factor by k-weight seems to get overwritten too.
Ian,
I now understand what the problem is. Unhappily, it is the result of a
fairly deep mistake in how the history feature of Artemis works. I
should
you would
consider following Bruce's suggestion of sending a project file.
For what it's worth (in case you missed it while you were reading the
docs and tutorials),
|chi(q)| = magnitude of the complex chi(q) = FT^(-1) [ chi(R) * Window(R) ]
where Window(R) is a Windowing function an
Hello everyone,
I am currently performing a simple curve fit on bulk MoS2 using an atoms file
for crystalline MoS2. I've found that increasing k_min on my fit (e.g. from 2
to 4) improves the quality of the fit (R-factor from 0.028 to 0.009), but also
increases S02. If I use a large e
significantly better in R-factor (with reasonable distances,
sigma^2, etc) but for Zinc this is not the case.
I can get many good fits and Zinc likes to increase the coordination
up to 8 for all data sets I have ever fit, although there is obviously
no physical basis in this. This is true of not
background
k -range = 2.5 ~ 15, EO=11563eV, Rbkg=1.3, kweight =1
To fit data
k -range = 3.0~13.5, R -range =2.3~13.5
1. fitting parameters
set macc = 0.0
set so2 = 0.89// reduction factor
guess ePt = 0.0 // energy shift
set npt1=1.0// the nu
Hi Neil:
I took your data and fit it with the Co(OH)2 structure but only the first
two paths: Co-O and Co-Co. I used a k-range of 2-10 and dk=3 and the
r-range of 1-3.5 with dr=0.2. The fit results are as follows
R-factor= 0.024528565
Guess parameters
le, FFTs in Ifeffit+Friends use a k-space
grid of 0.05Ang^-1 and kmax of 102.4Ang^-1, and a grid in R-space of
~0.03Ang. This would limit resolution to about ~-0.03Ang, which
might be a limiting factor if you have data to k~=50Ang^-1. It probably
limits precision too, though I do not know t
Hi Jenny,
> 1. For linear combination fitting, there are three indicators for the
> goodness of fitting: R-factor, chi-square and reduced chi-square. Could
> anyone tell me how they work?
This is actually documented in Athena, and the Users Guide. They are
also defined in t
(both R-factor and Reduced
chi-square are reduced). However, now the SO2 is ~1.11. Does this make physical
sense? What would be the cause of it being too big?
Neil
-Original Message-
From: Ifeffit [mailto:ifeffit-boun...@millenia.cars.aps.anl.gov] On Behalf Of
Carlo Segre
Sent: Friday
previous fit it will have
been overwritten by the newer fit. Some of the other info, such as
R-factor by k-weight seems to get overwritten too.
A video of this behaviour can be found here:
https://wwwa-e.ucl.ac.uk/cgi-bin/dropbox/dropbox.cgi?state=pickup_info&id=29d3e5c2
password:
54c8545f
S
Scott,
It is a strange result. Suppose you fit a bulk metal foil and vary the 1nn
coordination number. You will not get 12 +/- 1000. You will get about 12 +/-
0.3 depending on the data quality and the k range, and on the amplitude factor
you fix constant. Then, suppose you take your formula for
On Fri, Apr 17, 2009 at 8:08 AM, Cammelli Sebastiano
wrote:
>
> In the case of a linear combination fitting on the k space performed by
> ATHENA, the <∆chi> needs a correction. Is it correct to write:
>
> R_factor ≡ < ∆chi(k space))> = √[ ∑ (chi_C(ki) – chi_E(ki))2 / ∑(
> chi_E(ki))2] ?
>
> Where
From the Larch manual:
http://cars.uchicago.edu/xraylarch/xafs/feffpaths.html#models-for-calculating
2. Assuming the DW factors are calculated path-by-path, is the magnitude
of the DW factor determined by assuming the total path length R is the
appropriate length to use for the correlation t
showed that only path 1 had good
values of N, R-factor, Chi-square, amp and sigma^2. If I choose only path 1 for
fitting, the figure in Graphic window #1 - [Athena] showed only the highest
peak fitted perfectly. Thus, I am not sure how many path that I should choose
for fitting(I know only path
trying to compensate for high R space magnitude by making amp above 1
and ss negative. Have you considered your data processing in Athena?
Did you use the default settings? I would guess Cu-O bonds might be
too short for the presets in Athena. How did you check your model?
Buena salud
ack paper cites Malinowski's 1977 paper, and both are
available online.
S M Webb (2005) SIXpack: a graphical user interface for XAS analysis
using IFEFFIT. Phys. Scr. T115, 1011.
E R Malinowski (1977) Determination of the Number of Factors and the
Experimental Error in a Data Matrix. Anal Chem 49, 612.
-L
on on it awhile ago but I can't
> seem to find my way back. We would like to publish a qualitative XANES
> paper and an EXAFS paper. Any suggestions on the type of information
> (plots, tables, R-factor, etc.) that should be included in each paper
> separately would be apprecia
O3). No multiple
> scattering paths used. The best fit goes something like this:
>
>
>
> Independent points = 13.166992187
> Number of variables = 8.0
> Chi-square =1534.709946959
> Reduced Chi-square
is not the straight answer you were hoping for.
Regarding your Athena project, I suggest tweaking the position of E0
and the k and R windows according to the advice provided in the links
above. The experimental data looks nice and clean up to k~14.5 A-1.
Best of luck,
Leandro
2008/10/9 Hiroshi O
-1. +/- 0.00 like example down. What is happening?
> >
> >
> > Independent points = 8.239257812
> > Number of variables = 1.0
> > Chi-square = 0.12000E+37
> > Reduced Chi-square
Artemis gives me message “ -- falling back to Ifeffit”.
I assume it runs Ifeffit which does exactly what Bruce described:
3 data set refined to completion with sensible refined parameter, however,
R-factor for 3rd data set is 1. (overall R for 3 data set is huge too) and
after-fit plot for
;
>
> 2. Assuming the DW factors are calculated path-by-path, is the magnitude
> of the DW factor determined by assuming the total path length R is the
> appropriate length to use for the correlation term in the Debye spectral
> density? It seems like it would not be reasonable to tre
0.003047
r-factor: 11
reduced-chi square: 95
Energy shift by fit shows an amount of difference from Pt L3 edge. It
is my problem.
To reduce the energy shift, I tried to remove background carefully
again and to change distance Pt-O.
However the result was failed
but it does not lower correlations
between N and sigma2 (or E0 and R) by very much.
Cheers,
On Fri, Aug 27, 2021 at 7:41 PM Peng Liu wrote:
> Dear Ifeffit members,
>
> I received the following two comments.
>
> "
> Comment 1: Authors have fixed the amplitude reduction facto
1 - 100 of 320 matches
Mail list logo
