ELDOR-detected NMR simulation routine

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ELDOR-detected NMR simulation routine

Postby anton.savitsky » Thu Apr 20, 2017 8:26 am

Dear Easyspin Community,

Below please find MATLAB scripts for simulating ELDOR-detected NMR (EDNMR) spectra. We would greatly appreciate your comments and suggestions as to their improvement. A complete description of the simulation protocol appears in our recent publication in J. Mag. Reson. (see DOI:10.1016/j.jmr.2017.04.006).
These routines allow the simulation of EDNMR spectra from an S=1/2 spin system. Two nuclear spins can be included allowing combination frequencies to be calculated. The simulation routine includes parameters to take into account the resonator bandwidth and length/amplitude of the high turning angle (HTA) pulse. As a consequence, intensity and lineshape changes due to experimental settings can be modeled, extending the scope of the EDNMR experiment. In the companion JMR article we demonstrate that for the nitroxide model system EDNMR spectra can be quantitatively reproduced with this routine.

Three files are uploaded in the file exchange part of the forum:
1) EDNMR.m – this is the simulation program analogous to the salt easyspin program. It can support S=1/2 spin systems with more than 1 nucleus. Its input entries (Sys, Exp, Opt) are essentially the same as salt.
2) test_script_EDNMR_14N.m – this script includes a set of input parameters used to calculate a typical 14N-EDNMR spectrum measured for a nitroxide radical.
3) test_script_EDNMR_14N_2H.m – this script is the same as above but includes a input parameters for a second nucleus (2H) which allows the set of combination peaks for this system to be calculated.

We note that the nuclear spin that contributes to the inhomogeneous EPR linewidth should be entered as the first nuclear spin i.e. in the case of the nitroxide radical this is the 14N nucleus.
If the spin system contains two nuclear spins which contributes to inhomogeneous EPR linewidth, the simulation routine will still give correct results as long as the coupling regime (weak vs. strong) doesn’t change. However caution is advised in such circumstances.

All comments and suggestions are welcome!
Nick Cox, Anton Savitsky
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Re: ELDOR-detected NMR simulation routine

Postby Stefan Stoll » Thu Apr 20, 2017 11:07 am

This is great - thanks Nick and Anton!

For those who are looking for the scipt, it's over in the EasySpin file exchange forum, here.
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Re: ELDOR-detected NMR simulation routine

Postby AlexTaguchi » Tue Oct 24, 2017 6:02 am

Hello,

First, thank you very much for putting your EDNMR scripts together for public use, as I am very interested to run some EDNMR simulations. However, what should one do if simulations for systems with spin greater than 1/2 are required? For example, how were the Class 1 and Class 2 Mn EDNMR simulations (S = 3) performed in the 2014 Science paper by Cox et al.?

Sincerely,
Alex
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