Mathematica Asked by Clarine on February 6, 2021
I have to fit this peak (which seems to be a double gaussian from other experiments) to find the peak position of the one at around 2.43 eV.
data={{2.06667, 0.215727}, {2.06839, 0.215529}, {2.07012,
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Initially I thought was pretty straightforward. Here is the code I am using
NonlinearModelFit[
data[[100 ;; 330]], {amp1*Exp[-(x - mu1)^2/2 s1^2] + d2 +
amp2*Exp[-(x - mu2)^2/2 s2^2] - m*x + d,
mu1 < mu2}, {{s1, 20}, {amp1, 0.23}, {mu1, 2.43}, {m, 0.1}, {d,
0.3}, {amp2, 0.2}, {mu2, 2.44}, {s2, 40}, {d2, 0.2}}, x,
MaxIterations -> 15000]
But something goes wrong everytime I change slightly the fitting range (it finds a negative peak on the left side). Also the fit is not amazing. Can you suggest something to improve it? I also have to apply the same fit to similar dataset (where only the peak shifts) but again even if they are similar I get very different result. I would like to know how to make the fit more consistent and robust
Here's one approach that involves post-collection background correction.
(* Create background, arbitrary removal of peak *)
bg = Interpolation[Select[data, Not[2.3 < #[[1]] < 2.6] &],
InterpolationOrder -> 2];
(* Create background correction function *)
bgcorr[pt_] := {First@pt, Last@pt - bg[First@pt]}
(* Create background corrected dataset *)
corr = bgcorr /@ data;
(* Fit your corrected data with a model *)
nlm = NonlinearModelFit[corr,
a PDF[SkewNormalDistribution[b, c, d], x], {{a, 0.35}, {b,
2.5}, {c, 0.2}, {d, 0.5}}, x];
(* Show off the results *)
Plot[nlm[x] + bg[x], {x, 2.2, 3.4}, Epilog -> Point /@ data,
PlotLabel -> nlm["BestFitParameters"]]
This method is not completely automated, you'll need to
If you are looking for a trend and not a physical significance of the peak, then an arbitrary model as I've chosen here may be suitable for your analysis.
Answered by bobthechemist on February 6, 2021
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