[Ifeffit] How do I create a histogram based on R-space values

[Deepak Varanasi]

Good evening

May I also know how to calculate the necessary ingredients in building a
histogram such as R and N?

I suppose R is just the R-space stuff so how do I calculate N? Is it simply
the number of peaks in my R-space graph or something else entirely?

I need to be able to construct the histogram to finish my thesis and
graduate but I am still stuck on it. Hence, may I request your guidance on
this please?

Yours sincerely
Deepak Varanasi



On Wed, Dec 9, 2020, 13:21 Robert Gordon <ragordon at alumni.sfu.ca> wrote:

> When i look at the files you included, I see R-value in the first column,
> then what I am assuming are
> the (magnitude of) Fourier transforms of different data sets selected for
> export, with vertical
> displacements of 10 or 25 between each data set.
>
> A histogram plot would involve extracting N and R values (and
> mean-square-relative-displacements and Eo-shift).
>
> So, some questions:
> Do these individual datasets comprise multiple scans for one sample?
> If so, do you plan on merging this data (typically, I do this before
> removing background and extracting chi(k))?
>
> else if they represent data that is to be kept separate (not to be
> merged)...
>
> Have you fit this data to get N and R (and...)?
>
> If you have a standard (e.g. only 1 target element), where you know N and
> R, and what a histogram
> plot of N vs R would be, have you tried examining that first to get a feel
> for what you need to do
> with your unknowns?
>
>
>
> On 2020-12-09 10:38 a.m., Deepak Varanasi wrote:
>
>
>
> Good afternoon
>
>
>
> I hope that everyone is safe and healthy.
>
>
>
> I am trying to create a histogram of Number of atoms vs. the radial
> distance between the central atoms and their neighbours  (in Angstroms). I
> have the R-space data for 3 of my “central atoms” but I do not know how to
> create a histogram using them as each of them has 8 columns of data and I
> do not know which one(s) to use.
>
>
>
> Hence, may I ask for your guidance please?
>
>
>
> Yours Sincerely
>
> Deepak Varanasi
>
>
>
> P.S.: I have appended an example file of an R-space reading to demonstrate
> what I mean .
>
>
>
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