EasySpin forum

Hi Jennifer, I think a large part of your problem might have been the lack of baseline correction. Then fitting at low signal/noise is more difficult. Perhaps the script attached gives you a better starting point and also shows you the g_offset that can result from residual magnetization of the elec...

Dear Jennifer, could you please also share the 02a.DSC file? Both DTA and DSC files are read in together to access the data. And before the simulation: Did you consider any means for removing the magnetic field offset? E.g. by a reference sample of known g-value such as DPPH. Otherwise the magnetic ...

Dear Shaofeng, here a bit more details would be required to address your problem. The standard approach to load properties into a new spin system using EasySpin 6.0.0-dev39 gives indeed an error message: >> Sys = orca2easyspin('fe_cluster_property.txt'); eulang: Rotation matrix is not orthogonal wit...

Hi! For the hyperfine coupling constants the standard reference is the NIH spin trapping database: https://tools.niehs.nih.gov/stdb/index.cfm For the code: Have you looked through the examples on the EasySpin website? There is, e.g. Fremy's salt or the Biphenyl radical anion. Those should give you g...

Dear Dominika, for me in EasySpin version 6.0.0-dev.48 the following code works: (note that I had to comment out the experimental file as I didn't have it, but using the simulation by pepper (line 21) instead). It saves both a DSC/DTA format spectrum as well as the spectrum in ascii format. Hope tha...

So since you know that this is a matrix peak, you can approximate this by a Gaussian centered at the Zeeman frequency of the respective nucleus. This Gaussian you can either subtract or, perhaps more elegant, include in a User-defined simulation function in addition to the ENDOR simulation to model ...

Dear Angelo, Salt is the most suitable approach here usually. How far exactly did you get with that? The very intense central peak is usually a so-called matrix peak that arises from many many very small hyperfine couplings (such as matrix protons, hence the name). Could that also be the case here? ...

Hi! I just tried on your example rerun with Orca 5.0.3 and with EasySpin 6.0.0-dev.48: in Matlab, executed in the folder where the files are located: >> Sys = orca2easyspin('hydroxyl.out'); >> Sys2 = orca2easyspin('hydroxyl_property.txt'); Both commands returned a valid spin system. Do you use the s...