EasySpin forum

Code: Select all

%Calls multifreq function to simulate and fit to 2 diff frequencies

clear;
clc;

%load in your epr data
[b1,y1,p1] = eprload('161209_HH_dW3_PAA_12K');  % X-band spectrum
[b2,y2,p2] = eprload('161221_HH_PAA_dW3_002');  % Q-band spectrum

% zero the baselines - ensure EPRtoolbox is downloaded and added to path
y3 = cwzero(y1);                               % zeroes X-band baseline
y4 = cwzero(y2);                               % zeroes Q-band baseline

% stick the two spectra together
y = [y3(:); y4(:)];

% set up your system - single set of parameters for both frequencies
Sys.Nucs = '1H';
Sys.g = [2.0031 2.0030 2.0019];
Sys.A = [8 2 8];
Sys.AStrain = [2 2 2];
Sys.lwpp = 0.6;

% provide some experimental parameters
% though some of these will be overwritten later
Exp.mwFreq = 9.390737;                          % X-band spectrum frequency
Exp.Range = [330 1215];                       % min field value at X-band, max field value at Q-band
Exp.nPoints = 2048;                             % add together no points for both spectra

% further define experimental parameters
Exp.f = [330 340 1205 1215];                % min & max field values at X-band, min & max field values at Q-band
Exp.n = [1024 1024];                            %  no points in both
Exp.mw = [9.390737 33.94365];                    % X-band spectrum frequency, Q-band spectrum frequency

% choose some parameters to  vary and by how much
Vary.g = [0.05 0.05 0.05];
Vary.A = [5 5 5];
Vary.AStrain = [0.5 0.5 0.5];
Vary.lwpp = 0.5;

esfit ('multifreq',y,Sys,Vary,Exp);             % calls multifreq function (ensure this has been added to path)

Code: Select all

function y = multifreq(Sys,Exp,Opt)

%Frequency 1 = X-band
Exp.Range = [330 340];
Exp.nPoints = 1024; 
Exp.mwFreq = 9.390737;
freq1 = pepper(Sys,Exp,Opt);

%Frequency 2 = Q-band
Exp.Range = [1205 1215];
Exp.nPoints = 1024;
Exp.mwFreq = 33.94365;
freq2 = pepper(Sys,Exp,Opt);

y = [freq1(:); freq2(:)];

return

end

Code: Select all

y3 = cwzero(y1.');