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discrepancy between pepper and esfit simulation
Posted: Fri Mar 16, 2018 1:32 am
by binet
I tried to simulate a basic powder spectrum of Cu2+. When simulating it with pepper (script Copper_pepper.m) and the experimental g values, I get a very good simulation with g=[2.06 2.06 2.34]. When optimizing the g values with esfit (script Copper_esfit.m), I also get a very good simulation but with significantly different g values : g=[2.0952 2.0952 2.3809].
Clearly the set of g values given by esfit is wrong. What could be the reason ?
Thanks for your help
all the best
Laurent
Re: discrepancy between pepper and esfit simulation
Posted: Fri Mar 16, 2018 9:12 am
by Matt Krzyaniak
You'll also need to include the .dsc file.
Re: discrepancy between pepper and esfit simulation
Posted: Fri Mar 16, 2018 9:15 am
by binet
Here is the DSC file.
I could not upload it with my previous post because the uploading was limited to 3 files.
Re: discrepancy between pepper and esfit simulation
Posted: Fri Mar 16, 2018 9:36 am
by Matt Krzyaniak
Your simulation magnetic field range doesn't match with your experimental range. Usually its best to pull those from the actual experimental parameters so you don't run into errors.
Code: Select all
clear;
[B_exp,spc_exp,Params]=eprload('BE3_P2M1_G30_chp_large-bl.DTA');
B_exp = B_exp/10;
Sys.S = 1/2;
Sys.g = [2.06 2.06 2.343];
Sys.lwpp = [0 6.16];
Sys.gStrain = [0.0 0.0 0.082];
Exp.mwFreq = Params.MWFQ/10^9;
Exp.Range = [min(B_exp) max(B_exp)];
Exp.nPoints = length(B_exp);
[B_calc,spc_calc] = pepper(Sys,Exp);
spc_calc = rescale(spc_calc,spc_exp,'lsq');
plot(B_exp,spc_exp,B_calc,spc_calc);
xlim([150 450])
%%
Vary.g=[0.05 0.05 0.05];
esfit('pepper',spc_exp,Sys,Vary,Exp);
Re: discrepancy between pepper and esfit simulation
Posted: Mon Mar 19, 2018 3:30 am
by binet
Thank you very much for your help and the improved script. Indeed in the DSC file, I confused the sweep width with the maximum field, therefore the wrong field range!
all the best