17O Davies ENDOR Mn2+ high spin

[Tim89]

Hi there,
I've tried to simulate a 17O Mn2+ davies ENDOR spectrum and output each transition seperatly. Opt.Output = 'separate' doesn't work here.
Maybe anyone got a diffent idea to return each transition seperatly.

Thanks


clear, clf

expspec=load('mn.txt');
%
freq0=expspec(:,1); %mT
Spec0 = expspec(:,2);


% Spin system
Sys.S = [5/2];
Sys.g = [2];
Sys = nucspinadd(Sys,'55Mn',[274]);
Sys = nucspinadd(Sys,'17O',[-6.4 -6.4 -9.4]);
Sys.lwEndor = 1.4



% Experimental parameters
Exp.Range = [0 30];
Exp.Field = 1196.2;
Exp.Temperature = 10;
Exp.ExciteWidth = 16.625;
Exp.mwFreq = 33.635;
Exp.Harmonic = 0;
Exp.nPoints = 180;


Opt.Nuclei = [2];
Opt.Output = 'separate';
Opt.Verbosity= 2;


% Simulation
[B,Spec] = salt(Sys,Exp,Opt);
[freq,spec_sep] = salt(Sys,Exp,Opt);
spec_sep = [spec_sep/max(spec_sep)];

figure
clf
hold on

plot(freq0,Spec0,'b','linewidth',0.5);
plot(freq,spec_sep,'r','linewidth',0.5);

[Stefan Stoll]

This works for me:

Code: Select all

clear, clf, clc

% Spin system
Sys.S = 5/2;
Sys.D = 500; % MHz
Sys = nucspinadd(Sys,'55Mn',274);
Sys = nucspinadd(Sys,'17O',[-6.4 -6.4 -9.4]);
Sys.lwEndor = 1;

% Experimental parameters
Exp.Range = [0 60];
Exp.Field = 1196.2;
Exp.Temperature = 10;
Exp.ExciteWidth = 16.625;
Exp.mwFreq = 33.635;
Exp.nPoints = 1000;

Opt.Nuclei = 2;
Opt.Output = 'separate';

% Simulation
[freq,spec_sep] = salt(Sys,Exp,Opt);
plot(freq,spec_sep)