### [Ifeffit] R-factor uncertainty

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

### [Ifeffit] Different R-factor values

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

### Re: [Ifeffit] Find R-factor for linear combination sums?

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 npts

### [Ifeffit] Consultation on Reduced Chi2

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

### [Ifeffit] Fwd: Re: r-factor

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 is called 'r-factor

### [Ifeffit] Calculation of NSS and R-factor

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

### Re: [Ifeffit] Calculation of NSS and R-factor

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 :

### Re: [Ifeffit] R-factor uncertainty

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

### Re: [Ifeffit] Athena: the R factor for normalized mu(E)

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

### [Ifeffit] Chi in arthemis

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

### Re: [Ifeffit] Consultation on Reduced Chi2

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

### Re: [Ifeffit] Consultation on Reduced Chi2

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

### [Ifeffit] Athena: the R factor for normalized mu(E)

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

### Re: [Ifeffit] Find R-factor for linear combination sums?

Hi Scott, On Sat, Jan 7, 2012 at 12:42 PM, Scott Calvin scal...@sarahlawrence.edu 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

### Re: [Ifeffit] (no subject)

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

### Re: [Ifeffit] Different R-factor values

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

### [Ifeffit] Query regarding error bars

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

### [Ifeffit] R quality factor in k space

Dear iffefit user, I found on a paper (E.A. Stern et al. /Physica B 208209 (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 (imaginary and real part

### Re: [Ifeffit] ifeffit R-factor

Hi Sandra, On Sat, Apr 6, 2013 at 12:37 PM, Sandra Luber s.lu...@pci.uzh.ch 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

### Re: [Ifeffit] Different R-factor values

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 calculations

### Re: [Ifeffit] running ifeffit under 64-bit windows7

artifacts as well as errors in the Feff calculations. For us, reduced chi-square is almost always 1, unless the data is very noisy. R-factor scales the fit residual by the magnitude of the data itself, for some estimate of fractional misfit. This gives a convenient measure that is independent

### Re: [Ifeffit] running ifeffit under 64-bit windows7

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 questions are; 1- how to account for these differences? 2- if I to publish something, which measure of the quality should I present? and how

### Re: [Ifeffit] Artemis

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

### Re: [Ifeffit] Chi in arthemis

points = 6.222656250 Number of variables = 4.0 Chi-square = 247.145092496 Reduced Chi-square = 111.193574128 R-factor= 0.017422216 Guess parameters +/- uncertainties (initial guess): amp

### [Ifeffit] Writing a paper

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 Ifeffit

### [Ifeffit] Find R-factor for linear combination sums?

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 don't see a way

### Re: [Ifeffit] Find R-factor for linear combination sums?

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 (plot data + sum

### Re: [Ifeffit] Fwd: Re: why ss_2 is negative?

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 right, but shifted over

### Re: [Ifeffit] N independent variables

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

### Re: [Ifeffit] running ifeffit under 64-bit windows7

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

### [Ifeffit] N independent variables

: 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

### Re: [Ifeffit] running ifeffit under 64-bit windows7

-square, and R factor express the sum of squares of the residual (data-model) after a fit has finished. The difference between these statistics is how they are scaled. In particular, chi-square is scaled by the estimated error in the data. If you look at a (naive?) introduction to statistics

### Re: [Ifeffit] Third cumulant in DWF

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 bra...@bnl.gov wrote: On Friday, April 01

### Re: [Ifeffit] Query regarding error bars

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

### [Ifeffit] path contribution to fit in low R-space position, but the fit bond length is much longer than that

: 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 * *NEVER

### Re: [Ifeffit] Running (D)Artemis yields different result from that shown in (D)Artemis instruction videos

=4334.684537717 Reduced Chi-square = 691.819976095 R-factor= 0.004250325 amp = 0.8649100 +/- 0.0412220(1.) enot= 5.6049380 +/- 0.2950270(0.) delr=-0.0226780

### [Ifeffit] Questions about Athena and XANES

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

### [Ifeffit] (no subject)

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

### [Ifeffit] questions regarding to ifeffit fitting

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

### [Ifeffit] questions related to ifeffit fitting

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

### Re: [Ifeffit] Query regarding error bars

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-factor what are the other

### Re: [Ifeffit] Cadmium K-edge

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) = 0.60423 Measurement

### Re: [Ifeffit] k-range question R-factor

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 Calvin

### Re: [Ifeffit] Chi in arthemis

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 be used to compare

### [Ifeffit] Questions on Correlated Debye in FEFF6

, 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 since a single

### Re: [Ifeffit] Running (D)Artemis yields different result from that shown in (D)Artemis instruction videos

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 fit as shown in your result

### [Ifeffit] Trouble with fitting with Arthemis

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

### Re: [Ifeffit] Trouble with fitting with Arthemis

? Independent 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

### [Ifeffit] Artemis fit error - chi-square and R-factors are always equal to 0

Chi-square : 0.000 Reduced chi-square : 0.000 R-factor: 0.000 Number of data sets : 1 Happiness = 100.00/100 color = #D8E796

### Re: [Ifeffit] Negative ss problem

is 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

### [Ifeffit] Question on (Combo-) LCF plot output

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

### Re: [Ifeffit] Fwd: scattering amplitude by FEFF and Artemis

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 and chi(R) = FT[ chi(k) * k^w * Window(k) ] where

### Re: [Ifeffit] Data being overwritten in Artemis history window

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_infoid=29d3e5c2 password: 54c8545f System info: Win 8.1

### Re: [Ifeffit] Data being overwritten in Artemis history window

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. I just pushed a fix for this to github and posted new windows installer candidates at http://bruceravel.github.io/demeter/#windows If you see any other questionable

### [Ifeffit] Exafs distance resolution

Dear all, Is there a physical limitation determining exafs bond distance resolution? Very often the equation r = pi / 2 deltak is quoted as a measure for bond distance resolution. But as i understand this equation is related to the fourier transform traditionally used for exafs analysis

### [Ifeffit] Linear Combination Fitting - More Questions

it myself and someone can correct me: Certainly not all of my, say 10 reference spektra, are that similar that I can get several LCFs with the same say R-factor. So, I will get some clue to narrow the components. But still there can be, for example: Standard-combi 1, 2, 3 equal to 1, 4, 6. So, my

### Re: [Ifeffit] R quality factor in k space

On Fri, Apr 17, 2009 at 8:08 AM, Cammelli Sebastiano sebastiano.camme...@psi.ch 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 / ∑(

### Re: [Ifeffit] LCF analysis

noisy data. Including C in the fit might very well improve the fit in the sense of an R-factor--maybe, in fact, there's a 45% chance of a modest improvement with a given set of very noisy data, even if there's no C present. That does not mean that a result like that should lead

### Re: [Ifeffit] Fitting XANES spectrun with standards (Adrien Couet)

of the single fit I get a R-factor of 2.0x10-3 whereas for the best fit from the combinations I got 1.8x10-3 (the weights of each standards are also different in both cases). My answer is still the same. It is quite possible that I am not understanding your explanation, but it seems as though you

### [Ifeffit] S02 and k_min

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 enough

### [Ifeffit] Use of the 3rd and 4th Parameter

0.0 with no fit taking place (enot = 0, amp = 0 (guess amp = 1) delr = 0 and ss = 0.003) and the R-factor of the fit is way over the top (10^20). I've chosen a value of 0.5 for the 3rd and the 4th parameter just to see if they're working and I was only doing a quick first shell fit

### [Ifeffit] phase problem copper

Dear all, I have a standard exafs spectrum of copper K-shell and everything looks as expected (Chi(E), Chi(k), Chi(R), Chi(q) …) when using Demeter 0.9.21 . However the phase spectrum of (Chi(q)) appears quite different to literature (e.g. B.K. Teo, Inorganic Chemistry Concepts 9; Martens et

### [Ifeffit] Problems with EXAFS Fitting of Metalloprotein Zinc Samples

but it likes it. 5 imidazoles and 3 sulfurs and I have an R-factor of 0.2% every time. If there is non standard multiple scattering that occurs in multiple unrelated proteins from different organisms then we would have no idea what this could be. Thanks for your comments! Carolyn Carr

### [Ifeffit] Fitting Problems in Artemis version 0.9.26

s 0.9). (2) When Fitting the Debye�CWaller factor (ss) and coordination number (N), although I use "abs()" to make it to be positive, but the fitting results still be negative. But I did not meet these problems in the old version in Artemis 0.8.012. I am wondering that whether c

### Re: [Ifeffit] Questions about Athena and XANES

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 the Feffit documentation

### [Ifeffit] Problems with EXAFS Fitting of Metalloprotein Zinc Samples

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

### Re: [Ifeffit] problem with E0 (enot) parameters

# - # fitFoMR-factor Reduced_chi-square Chi-square nvar nidp 'K4W(CN)8 R(1.7-6)'1 0.022714347.765 219223.767 30 45 'K4W(CN)8 R(1.7-4) no bkg' 3 0.025718704.721 192125.245 7

### Re: [Ifeffit] Energy shift

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

### Re: [Ifeffit] Questions about Athena and XANES

, there is a photoelectron spectrum showing the relative intensity of Auger and Photopeaks. The secondaries are roughly a factor of 100 more intense than the other contributions. It is possible to measure both TEY and Auger electron yield (AEY) and you will see that the AEY is more surface sensitive that TEY

### Re: [Ifeffit] Sixpack, PCA controll, IND column

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. -Leslie -Original

### Re: [Ifeffit] Questions on Correlated Debye in FEFF6

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 term

### Re: [Ifeffit] Running (D)Artemis yields different result from that shown in (D)Artemis instruction videos

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 fit as shown in your result of a much

### Re: [Ifeffit] Trouble with fitting with Arthemis

= 1.0 Chi-square = 0.12000E+37 Reduced Chi-square = 0.165762849E+36 R-factor= NaN Measurement uncertainty (k) = 0.000437667 Measurement uncertainty (R) = 0.000724906 Number of data sets

### Re: [Ifeffit] Multiple data set fit limit

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

### Re: [Ifeffit] Multiple data set fit limit

On 03/09/2017 05:15 AM, Victor Streltsov wrote: 3 data set refined to completion with sensible refined parameter, however, R-factor for 3^rd data set is 1. (overall R for 3 data set is huge too) and after-fit plot for 3^rd data set is missing, only experimental one shown. I am using latest

### Re: [Ifeffit] Manuscript comments regarding EXAFS modeling

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 factor (SO

### Re: [Ifeffit] problem of overestimated E0 (Edge-energy)

=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 number of Pt (1.0 means 12nb! sp; Pt atoms

### Re: [Ifeffit] Question on (Combo-) LCF plot output

ximately 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 e0 ===

### Re: [Ifeffit] Athena crash during LCA

Hi Scott, No my fault, I suffer from tl;dr itis. I didn't read beyond linear combination. That said it still works: Fitting Data as chi(k) from 3.000 to 12.000 fit done use k-weight = 2 Fit included 181 data points and 1 variable R-factor = 0.209356 chi-square = 30.92638 reduced chi

### Re: [Ifeffit] Cadmium K-edge

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

### Re: [Ifeffit] Asymmetric error bars in IFeffit

I don't think it's at all strange, Anatoly, and I think Matthew's solution is the right one--it seems obvious in retrospect that the parameter that Ifeffit should evaluate is 1/R, but apparently it wasn't obvious to me on Friday. :) As for obtaining N instead of R, the beauty of both

### Re: [Ifeffit] Question about transform windows and statistical parameters

epsilon_r with an increase in k. There's also a jump of a factor of 2 between 7.5 and 8. Why? Because there's a glitch there, and the glitch adds high-R structure.To make sure there wasn't something odd about this particular chi(k), I took one of the data sets included with the horae distribution: the fil

### Re: [Ifeffit] Using windows apj files on linux

: 0 Reduced chi-square : 0 R-factor : 0 Measurement uncertainty (k) : 0 Measurement uncertainty (R) : 0 Guess parameters

### Re: [Ifeffit] Problems with EXAFS Fitting of Metalloprotein Zinc Samples

minima. For Cobalt and Nickel samples I typically get one or a few fits that are obviously 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

### Re: [Ifeffit] Artemis fit error - chi-square and R-factors are always equal to 0

Hi Ava, Sorry for the trouble. It looks to me like the fit actually ran. Like, getting non-trivial and non-starting values and uncertainties for 'ss_Cu1', 'dr_Cu1', etc tells me that many parts of the fit and code worked. I'm not at all sure why Chi-square and R-factor would report 0. Do

### Re: [Ifeffit] Transferabillity of So2

Dear Scott, There are several papers dealing with effects of multielectron photoexcitations present in atomic absorption background (AAB) of K and L edge EXAFS spectra, which are responsible for the amplitude reduction factor S02. A quantitative analysis of shake-up, shake-off and other

### Re: [Ifeffit] Inversion Degree

ed to firstly obtain the (short-ranged) lattice parameter > (in angstrom) of each phase from an EXAFS fitting with an R-factor less > than 0.02. > Then the volume (in angstrom cube) of the unit cell of each phase is > known. Given that the number of Co atoms /unit cell is known for each >

### Re: [Ifeffit] Asymmetric error bars in IFeffit

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

### [Ifeffit] save Artemis project and cannot find Path List information when reopen

-factor: 0.0266456 Measurement uncertainty (k) : 0.0007222 Measurement uncertainty (R) : 0.0017191 Number of data sets : 1 Happiness = 87.35/100 color = #F6EC91 An R-factor of 0.02665 gives

### Re: [Ifeffit] amplitude parameter S02 larger than 1

Hi Yanyun, Good. So here's the procedure for a Hamilton test. We're comparing the fit with S02 guessed to the one with S02 set to 0.90, because that was your a priori best guess at S02. I take the ratio of the first R-factor to the second. You didn't actually say the R-factor for the fit

### [Ifeffit] Yttrium in alumina GBs

to 0.005, my CN jumps from 4.8 to 5.2. When I make a cluster based on Yttria structure, I get DW factor of 0.008 +- 0.002, unrestrained. While I restrain the DW to 0.01, it again jumps from 4.8 to 5.2. First query...if you can pin down on the CN change (Carlo..you wanted some numbers) Second

### Re: [Ifeffit] Fwd: Re: why ss_2 is negative?

eye on the Reduced Chi-square as you add more guess parameters. If it goes up, you may be overreaching on your model even though the R-factor goes down! HTH Carlo -- Carlo U. Segre -- Professor of Physics Associate Dean for Special Projects, Graduate College Illinois Institute of Technology

### Re: [Ifeffit] Exafs distance resolution

Nov 27 04:44:48 2007 Subject: [Ifeffit] Exafs distance resolution Dear all, Is there a physical limitation determining exafs bond distance resolution? Very often the equation r = pi / 2 deltak is quoted as a measure for bond distance resolution. But as i understand this equation is related

### Re: [Ifeffit] small-screen version of Athena document

Bruce and Matt: When Athena and Artemis are completely moved to BlackBerry and iPhone, there will be a number of really nice options out there. For example, ringtones for a really bad fit should be made very unpleasant, and even more so, when Delta E0 is out of bounds, or r-factor is greater

### Re: [Ifeffit] LCF analysis

would indicate that C was present when it was not. That is *not* the same thing as saying there is a 77% chance of C being present. To see this, imagine very, very noisy data. Including C in the fit might very well improve the fit in the sense of an R-factor--maybe, in fact, there's a 45% chance

### Re: [Ifeffit] calculating particle size from coordination numbers

coordination number to the bulk coordination number via particle radius? (equation 4) How can I do this in Artemis when there's other variables such as deltaE, debye-waller factor and delr to worry about? This is the central problem of EXAFS analysis, or indeed of any non-linear analysis. Artemis reports

### Re: [Ifeffit] phase problem copper

On 07/14/2015 10:18 AM, Neeb, Matthias wrote: I have a standard exafs spectrum of copper K-shell and everything looks as expected (Chi(E), Chi(k), Chi(R), Chi(q) …) when using Demeter 0.9.21 . However the phase spectrum of (Chi(q)) appears quite different to literature (e.g. B.K. Teo

### Re: [Ifeffit] Hephaestus: Absorption Data Source

misleading. Lifetimes derived from theory and experiment often differ by a factor of 2 or more. In the transition metals of the first period plots of measured widths of the L1(2s),L2(2p12), and L3(2p32) levels as a function of atomic number show broad maxima which are not adequately described by theory

### Re: [Ifeffit] Demeter 0.9.26 launch faillure

25 there is a possibility to set R-factor as a figure of merit for fitting rather than chi^2? That might also help. Thank you All the best, Kirill Lomachenko -- Dr. Kirill A. Lomachenko Scientist at BM23/ID24 beamlines European Synchrotron Radiation Facility (ESRF) 71 avenue des Martyrs CS 4022

### [Ifeffit] Analyzing EXAFS data on Artemis

, namely Li2Se. I try to include a scattering path from the respective Li2Se crystal model in my fits, since a Se (absorber) - Li (backscatterer) pair is present in the R-range of my fit in the Forward Fourier Transform. My question here is if this makes sense since Li is much smaller scatterer