Questions for EPR fitting of multiple radicals
I am a new one in learning Easyspin software.
Now, I am trying to simulate the experimentally measured DMPO spectra (you can see in attachment). I have try sevaral days, but I cannot solve it. When I enter the following script, and start fitting, while the error of ''This is an isotropic spin system. chili cannot calculate a slow-motion spectrum'' occured on the screen .I'm not sure EasySpin can be used to fit multiple radicals EPR specra.
Here, I also post my script as follow:
clear;
[b,spc] = textread('10min.txt','%f %f'); % I connot upload this txt, so I copy the data at the end of this topic.
b = b/10; % convert G -> mT
plot(b,spc);
Exp.mwFreq = 9.617;
Exp.Range = [min(b) max(b)];
Exp.nPoints = numel(spc);
%硫酸根自由基
Na.g = 1.96; %待拟合的g值
Na.Nucs = '1H,1H,1H,14N'; %带拟合的元素
Na.A = [1.48 0.78 9.6 13.2]2.802; % MHz 超精细耦合常数
Na.lwpp = 0.1; % mT 定义展宽,该值越小则峰越窄
Na.weight = 0.5;
%亚硫酸根自由基
Nb.g = 1.96; %待拟合的g值
Nb.Nucs = '1H,14N'; %带拟合的元素
Nb.A = [15.83 14.43]2.802; % MHz 超精细耦合常数
Nb.lwpp = 0.1; % mT 定义展宽,该值越小则峰越窄
Nb.weight = 0.5;
NaVary.g = 0.005;
NbVary.g = 0.005;
NaVary.weight = 0.45; %允许变化的范围
NbVary.weight = 0.45;
NaVary.lwpp = 0.05;
NbVary.lwpp = 0.05;
NaVary.A = [0.1 0.1 0.1 0.1];
NbVary.A = [0.1 0.1];
esfit(@chili,spc,{Na,Nb},{NaVary,NbVary},Exp); %拟合数据,其中peper为固态,garlic为分子或液体
the follow is the data of experiment
3460 -10.36133
3460.09766 92.63867
3460.19556 230.63867
3460.29321 492.63867
3460.39111 518.63867
3460.48877 310.63867
3460.58643 10.63867
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3460.78198 33.63867
3460.87988 229.63867
3460.97754 408.63867
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3461.46631 59.63867
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