What should I simulate the ESR spectrum of rice

[tui1994]

I'm going to simulate the ESR spectrum of rice as a solid sample by using the modified code from somewhere in this forum. My code is shown as

Code: Select all

clear all
 
[B,spc]=eprload('LMU_9JUNE2017.DTA');
 

% isotropy
g_G1xy = 2.005018556;
g_G1z = g_G1xy;
g_G2xy = 2.003566917;
g_G2z = g_G2xy;
%% line width 
lwGL1 = 1.05;
lwGL2 = 0.85;

% width conversion parameter : 
 
width_slope = 0.9395;
width_intercept = -0.0764;
 
% conversion: lwGsim = lwGL*width_slope+width_intercept
lwGsim1 = lwGL1*width_slope+width_intercept;
lwGsim2 = lwGL2*width_slope+width_intercept;

%weight proportion (in %)
 
propGL1 = 50;
propGL2 = 50;
 
%% System Recontruction
%%==================== Peak 1 =================================
%SysG1 = struct('g', 2.006576464 , 'Nucs', '12C', 'A', 1.0, 'lw',[1.372 1.372]); 
SysG1 = struct('S',1/2,'g', [g_G1xy g_G1z] ,  'lw', [0 lwGsim1]);
SysG1.weight=propGL1;
VaryG1.g = [0.1 0.1];
%VaryG1.lwpp = [0.1];
%VaryG1.A = [13 13];
VaryG1.weight = [0.1];
 
%%==================== Peak 2 =================================
%SysG2 = struct('g', 2.003425292, 'Nucs', '12C', 'A', 1.0, 'lw',[0.639293 0.639293]);
SysG2 = struct('S',1/2,'g', [g_G2xy g_G2z] , 'lw',[0 lwGsim2]);
SysG2.weight=propGL2;
VaryG2.g = [0.1 0.1];
%VaryG2.lwpp = [0.1];
%VaryG2.A = [13 13];
VaryG2.weight = [0.1];
 
% ================ Experimental paramters =====================
% Gamma 1 kGY MF = 9.848747
% Luem Mia untreated MF = 9.846030 
% Luem Phau untreated MF = 9.844485 
Exp.mwFreq = 9.850243;
Exp.Range = [341.21 361.21];
grid on
pepper({SysG1,SysG2},Exp);
 

% ================ save file ==================================
spc=pepper({SysG1,SysG2},Exp);
[B,spc] =pepper({SysG1,SysG2},Exp);
plot(B,1*spc,B,2.45*spc);
legend('c = 1c_0','c = 2.45c_0');
 
data = [B(:) 2.566071429*spc(:)];
folder = tempdir;
dlmwrite(fullfile(folder,'sim_BRAN_RBP_23SEP2017.txt'),data,'\t');
 

After I ran this code to simulate the spectrum, I got a difference between simulation data and experimental data like the below graphic. The red mark is the different thing that I saw. So I think the simulation line may depends on line broadening for anisotropic, but, I think that my integration signal would be Lorentzian distribution instead Gaussian distribution. What should I do for solve this problem? Thanks all for helping me

You can find the experimental file by following address https://www.dropbox.com/sh/xjmmqm10vxee ... v566a?dl=0