EasySpin forum

What version of Matlab are you using? I had problems with functions defined inside a script with older versions (I just made the function a separate .m file). But beyond that, it looks like you will overwrite your x-band data with your Q-band, I think you need to cat them together. And I think you n...

I'm try to simulate hyscore with Ba and Sn, and it keeps giving me an error when I try to give it isotopes, so I went to the "spin system" section of the documentation and cut out the example: Sys.Nucs = '63Cu,(32,33)S'; % 63Cu with enriched 33S Sys.Abund = {1,[0.1,0.9]]; % 100% 63Cu, 10% ...

I asked Chatgpt to write a EasySpin script to simulate a nitroxide, and it spit out something that runs anyway (copy of an example?): % Define spin system parameters Sys.g = [2.008, 2.006, 2.003]; Sys.Nucs = '14N'; Sys.A = [10, 10, 85]; Sys.lw = 1; % Line width, in Gauss % Define experimental parame...

I'm trying to simulate some HYSCORE spectra with barium as one of the nuclei. It is natural abundance, so I just put in 'Ba' as the Nuc. Worked great with just Sys.A, I saw a doubled pattern just like in the experiment from 135Ba and 137Ba (both I=3/2). When I tried to improve by adding quadrupole, ...

That is the name of the step size that is used by the canned program on a Bruker Elexsis, if you wrote your own program for HYSCORE in pulsespel you may have used a different name. Look through your .DSC file with a text editor, you may have to change several names. Or you can just put in a hard cod...

I am working on a paramagnetic fluoride and have collected a solid state static 19F NMR spectrum at 300 MHz, it is a nice axial powder lineshape several MHz wide. Is there any convenient way to fit this spectrum with esfit? I set up a fit as if it were a frequency swept X-band spectrum (I added 9 GH...

It seems like you want to fit the data, not just simulate. This is not possible with esfit. We recently published this article where we varied the various parameters in a grid and then did least square fitting. This meant simulating many, many HYSCORE spectra, check the supplementary info for detail...

I have not been able to fit spectra in 5.2.24 even with the provided examples or my own old scripts that had previously worked. The fit window and plot of the experimental data seem normal, but the simulated spectrum has zero amplitude. When I change from fit to simulation using the starting paramet...

I use the code below, it assumes the data was taken on a Bruker. It applies a Hamming window and zero fills to 2048. I plot all the steps in the processing, if you find this annoying, just comment out all but the last plot. It uses a couple Easyspin functions, so you need to have Easyspin in your pa...