Simulating ENDOR spectra
Synopsis

This user guide explains how to simulate solid-state cw EPR spectra of powders or single crystals using EasySpin. It is assumed that you are familiar with the basic syntax of Matlab, esp. with structures.

It contains the following topics: There are the following advanced topics:
Invoking the simulation function pepper

Solid-state cw EPR spectra of powders and single crystals are computed by the EasySpin function pepper. It can be called with two or three arguments and returns one, two or three outputs. A few sample calls are

Spec = pepper(Sys,Exp);
[Field,Spec] = pepper(Sys,Exp);
Spec = pepper(Sys,Exp,Opt);
[Field,Spec,Trans] = pepper(Sys,Exp);

Don't forget the ; (semicolon) at the end of the line to suppress output to the screen.

The first argument Sys tells pepper all about the spin system, and the second argument Exp gives the experimental parameters. The third, optional, argument Opt contains settings concerning the simulation itself.

The outputs Field and Spec are the magnetic field and the spectrum, respectively. The optional output Trans lists all transitions that were included in the simulation.

Doing a simulation only requires a few lines of code. A simple example is

Sys = struct('S',1/2,'g',[2 2 2.2],'lw',2);
Exp = struct('mwFreq',9.5,'Range',[300 350]);
[x,y] = pepper(Sys,Exp);
plot(x,y);

This simulates and plots the spectrum of an S=1/2 system with an axial g tensor. Copy and paste the code above to your Matlab command window to see the graph.