[Ifeffit] Fit in R and k space
stefano.ciurli at unibo.it
Tue Jul 12 04:05:15 CDT 2005
>I'm not sure what you're suggesting--a real simultaneous fit, which somehow
>weights the fit in R-space and k-space to arrive at a single set of
>parameters? Or just two fits in series so that you only hit one button?
first of all let me tell you that the idea of running the fit in
R-space somehow disturbs my simple mind, considering that the R-space
depends on the processing parameters (window type and width, weight
etc). So, I would assume that a fit in k-space would be auspicable.
Then, I discovered that EXCURV, the competing program at least for
biological XAS, performs the fit BOTH in R-space and in k-space, and
I am pretty sure that the parameters it gets are slightly different.
then, yes, I was thinking of two different fits hitting the same
button (let's say in Diana - or Artemis - instead of having just the
option of running the fit either in R- or in k-space, one could have
an additional button telling the program to run both fits)
>In the first case, I'm not sure I see a big benefit considering that the
>weighting scheme becomes in effect another opaque parameter that can be
>used to generate arguments among experts. :)
that I understand, not being an expert... :-)
>In the second case, it seems to me more straightforward just to run the fit
OK. probably yes, but if Bruce may think of a slight improvement ...
it was just an idea
Professor of Chemistry
Laboratory of Bioinorganic Chemistry
Department of Agro-Environmental Science and Technology
University of Bologna
Viale Giuseppe Fanin, 40
"Fatti non foste a viver come bruti,
ma per seguir virtute e canoscenza"
Dante Alighieri - Inferno - Canto XXVI
"Ihr seid bestimmt, nicht Tieren gleich zu leben,
Nein, Tugend zu erringen und Erkenntnis"
"Ye were not form'd to live the life of brutes,
But virtue to pursue and knowledge high"
More information about the Ifeffit