diff --git a/EPR_script.m b/EPR_script.m
index 216e1f3..ea76a8a 100644
--- a/EPR_script.m
+++ b/EPR_script.m
@@ -105,21 +105,45 @@ xlabel('Magnetic Field / mT')
 axis('tight')
 box off
 
-return
-%% Simulation section. Use the "Run Section" button to avoid running the previous section every time
+%% Simulation section
 
 Exp.mwFreq = params.mwFreq; % GHz
 Exp.nPoints = length(params.Field_Vector);
 Exp.CenterSweep = 0.1*[params.Field_Center params.Field_Sweep]; % mT (converted from Gauss)
 Exp.Harmonic = 0; % zeroth harmonic
 
-Exp.Temperature = [0 0.67 0.33]; % populations of the triplet sub-levels. These need to be varied manually to get the right shape
-
-Sys.S = 1; % Total Spin
-Sys.g = 1.9951; % needs to be optimised
-Sys.D = [2148.02 75.35]; % mT; The D and E values need to be optimised
-Sys.lw = [8.1034 0]; % mT; linewidth needs to be optimised
+init_proceed = 'n';
+while init_proceed == 'n'
+    % populations of the triplet sub-levels
+    % these need to be varied manually to get the right shape
+    Exp.Temperature = input('Input population of triplett sublevels as [T_x T_y T_z]: ');
+    % initial simulation settings
+    Sys.S = 1; % Total Spin
+    Sys.g = input('g value: '); % needs to be optimised
+    Sys.D = input('D and E value as [D E]: '); % mT, The D and E values need to be optimised
+    Sys.lw = input('Isotropic line broadening at FWHM as [Gaussian Lorentzian]: '); % mT, linewidth needs to be optimised
+    
+    [bfield,spec] = pepper(Sys,Exp); % perform a simulation with the parameters above
+    spec_norm = spec/max(spec); % normalize the simulation
+    
+    figure(3)
+    set (gcf,'PaperUnits','centimeters')
+    set (gcf,'Position',position) % set the position, size and shape of the plot
+    set (gcf,'InvertHardcopy','off','Color',[1 1 1])
+    set(0,'DefaultAxesFontSize', 16,'DefaultAxesLineWidth',1.5)
+    plot(0.1*params.Field_Vector,signal_baseline_time_field_mean_norm,'r', bfield,spec_norm,'b','LineWidth',1);
+    axis('tight')
+    legend('experimental','simulation')
+    legend boxoff
+    xlabel('Magnetic Field / mT')
+    ylabel('EPR signal / A. U.')
+    set(gca,'Box','Off', 'XMinorTick','On', 'YMinorTick','On', 'TickDir','Out', 'YColor','k')
+    
+    init_proceed = input('Spectrum shape manually fitted? [y/n]: ','s');
+end
 
+return
+ % variation settings for simulation
 Vary.g = 0.01; 
 Vary.D = [10 10];
 Vary.lw = [1 0];
@@ -139,19 +163,16 @@ set (gcf,'PaperUnits','centimeters')
 set (gcf,'Position',position) % set the position, size and shape of the plot
 set (gcf,'InvertHardcopy','off','Color',[1 1 1])
 set(0,'DefaultAxesFontSize', 16,'DefaultAxesLineWidth',1.5)
-
 plot(0.1*params.Field_Vector,signal_baseline_time_field_mean_norm,'r', bfield,spec_norm,'b','LineWidth',1);
 axis('tight')
-
 legend('experimental','simulation')
 legend boxoff
 xlabel('Magnetic Field / mT')
 ylabel('EPR signal / A. U.')
 set(gca,'Box','Off','XMinorTick','On',...
     'YMinorTick','On','TickDir','Out','YColor','k')
-return
 
-set(gcf,'Units','Inches');
-pos = get(gcf,'Position');
-set(gcf,'PaperPositionMode','Auto','PaperUnits','Inches','PaperSize',[pos(3), pos(4)]);
-print(gcf,'..\Abbildungen\Regression5','-dpdf','-r0');
\ No newline at end of file
+% set(gcf,'Units','Inches');
+% pos = get(gcf,'Position');
+% set(gcf,'PaperPositionMode','Auto','PaperUnits','Inches','PaperSize',[pos(3), pos(4)]);
+% print(gcf,'..\Abbildungen\Regression5','-dpdf','-r0');
\ No newline at end of file