Simulation of isotropic system

[Spellbound]

Hello!

I have a little problem with simple simulation of EPR spectrum of isotropic system. The problem is, that I can get a reasonable fit, but the ploted result of simulation is asimetrical and I dont know why, because I used only garlic function, which serves to simulate EPR spectra of isotropic system. Can somebody tell me, please, where I am wrong? The written program and the picture of the resulting fit you can see bellow. Thank you in advance.

Peter

F5F4.jpg (66.52 KiB) Viewed 1511 times

Sys0.Nucs = '1H,1H,14N,19F,19F,19F';
Sys0.n = [2 2 1 6 6 3];
Sys0.A = [2.0210 6.7650 9.2115 12.3210 7.8691 25.7184]
Sys0.g =2.00326
Sys0.lw=0.0704
[B,spc,Params] = eprload('F5F4_02G95A.DTA');
Exp = struct('mwFreq',9.792514,'CenterSweep',[349.2 8.6],'nPoints',1720);
garlic(Sys0,Exp);

[B,spc] = garlic(Sys0,Exp)
data = [B(:) spc(:)];
[B,spc,Params] = eprload('F5F4_02G95A.DTA');

B=B/10;
Exp.Harmonic = 1;
Vary.A = [1.0 1.0 1.0 1.0 1.0 1.0];
Vary.g=0.002;
Vary.lw=0.015;
esfit('garlic',spc,Sys0,Vary,Exp)


Sys0.A = [2.0182 6.7723 9.2079 12.3251 7.8663 25.7404]
Sys0.lw=0.0809268
[B,spc] = garlic(Sys0,Exp)
data = [B(:) spc(:)];
xlswrite('F5F4',data)

[nwili]

I think you don't use enough points for the resolution/linewidth you have. The spectrum looks more symmetric if you increase Exp.nPoints.

[jchen3]

Interestingly, I am having a trouble making my spectrum look asymmetrical, and I tried your script, everything looks normal. Hope someone can explain this.