Hello All,
I am a new user in Easyspin, recently I got a 51V EPR spectrum within solution phase under Room temperature.
From the spectrum, I think there are more than one components (multiple oxidation states include), and try to figure out how many oxidation states there and the relevant ratio.
After modified a script with two components, the parameters reach 16 (I dont think this is a good start point, also because I even have no experience on Easyspin fitting). So I narrow down to one component try to fit some predominant peaks. however, the 8 parameters still running heavily and didt give good result. so please if anyone has background on 51V multiple components fitting or have good suggestions, very appreciate, please help.
Here the script:
clear, clc, clf
%Load experimental data
[B, spc] =textread('L-VONPs-7.65-20241128.txt', '%f %f', 'headerlines',1);
plot(B, spc);
Sys1.g = [1.98, 1.973, 1.937];
Sys1.A=[104 64 550];
Sys1.Nucs = '51V';
Sys1.lwpp = 1.5; % mT
Sys1.logtcorr =-9.5;
Exp.mwFreq = 9.8; % GHz
Exp.Range = [200.1 500.1]; % mT
Exp.nPoints = 4000;
Sys = {Sys1};
Vary1.g = [0.01, 0.02, 0.01]; % Check if this g-tensor is correct for your system
Vary1.A = [10 10 10]; % Check if hyperfine values are reasonable
Vary1.lwpp = 0.2; % Ensure line width is set correctly
Vary1.logtcorr =1;
Vary = {Vary1}; % Now includes variability for the third system
% Call the fitting function
FitOpt.Method = 'simplex'; % Try a more robust method
SimOpt.Method = 'simplified'; % Switch to simplified method for faster convergence
esfit(spc,@chili,{Sys,Exp,SimOpt},{Vary}, FitOpt);
% Save the fitted spectrum and magnetic field to a file
eprsave('myfile',B,spc,'EasySpin simulation');