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iEPR for processing and fitting complex EPR data

Posted: Thu May 13, 2021 8:18 am
by ThomasMCasey

MathWorks File Exchange: https://www.mathworks.com/matlabcentral ... 92178-iepr

I originally made this app to process and analyze saturation-transfer and polarization-recovery ELDOR data using models that were described in a couple papers from the group of Marina Bennati. The app depends on easyspin for data loading and some of the processing/fitting functionality. In addition to the ST and PR ELDOR fitting I added some data phasing and saturation-recovery, inversion-recovery, and stretched exponential fitting features that may be more generally useful.

*The app does not depend on additional toolboxes but there are a couple dropdown options that will call lsqcurvefit of the Optimization Toolbox or fit of the Curve Fitting Toolbox. The default dropdown option "Optimize" just uses fminsearch.

*In some cases, for example when fitting large 2D data sets, the "easyspin" option works much better than the "fminsearch" option under the Exponential Fit tab.

The Bennati papers that describe the ST and PR ELDOR models:

M-T. Türke et al. / Phys. Chem. Chem. Phys., 2011, 13, 3630–3633 (https://doi.org/10.1039/C0CP02126A)
N. Enkin et al. / Phys. Chem. Chem. Phys., 2015, 17, 11144-11149 (https://doi.org/10.1039/C5CP00935A)


Re: iEPR for processing and fitting complex EPR data

Posted: Thu May 20, 2021 11:11 pm
by Stefan Stoll

Nice app!