A brief glance at the related paper and it seems like you could use the programs for chemical exchange, refer to: viewtopic.php?f=8&t=309
Search found 134 matches
- Fri Jan 14, 2022 10:07 am
- Forum: General forum
- Topic: motional effects in biradical nitroxides
- Replies: 2
- Views: 1950
- Fri Jan 14, 2022 9:58 am
- Forum: General forum
- Topic: why the simulated spectra are different between the mixture isotopes of Cl and the single enriched 35Cl or 37Cl
- Replies: 3
- Views: 3429
Re: why the simulated spectra are different between the mixture isotopes of Cl and the single enriched 35Cl or 37Cl
When using specific isotopes, the provided hyperfine values directly determine the splitting, however when using the natural isotope abundance, the input hyperfine value gets scaled by the nuclear g-value difference. So in your case the lower abundance 37Cl should use a set of hyperfine values scale...
- Mon Oct 04, 2021 6:17 pm
- Forum: General forum
- Topic: Rescale function error
- Replies: 2
- Views: 3671
Re: Rescale function error
In the development version this has been fixed, the ES function rescale
was renamed rescaledata
which avoids, as in your case, the other Matlab rescale function.
- Mon Sep 13, 2021 7:50 am
- Forum: General forum
- Topic: Crystal Simulations
- Replies: 3
- Views: 3175
Re: Crystal Simulations
You can simulate absorptive or emissive lineshapes in pepper by passing the experimental parameter Exp.Harmonic = 0
, the default in pepper is the first harmonic which is the derivative.
- Fri Aug 27, 2021 7:14 am
- Forum: General forum
- Topic: How to get E/D values from fitted EPR spectrum
- Replies: 2
- Views: 2926
Re: How to get E/D values from fitted EPR spectrum
I would refer to https://doi.org/10.1016/S0022-2364(78)80015-8 for the method of extracting E/D from a rhombic g-tensor fit, but a warning, that method is only really valid when |D| is much greater than the Zeeman interaction. Alternatively you could fit your spectrum using its actual spin multiplic...
- Thu Aug 26, 2021 9:59 am
- Forum: Bugs
- Topic: orientation selection - saffron using user-defined pulse sequences
- Replies: 3
- Views: 11419
Re: orientation selection - saffron using user-defined pulse sequences
Yes that looks like a bug. Thanks for reporting it.
- Fri Aug 20, 2021 12:15 pm
- Forum: Bugs
- Topic: Pepper simulation depends on field step size
- Replies: 1
- Views: 6403
Re: Pepper simulation depends on field step size
This is a problem related to your linewidths. If the linewidth is smaller than the step size, the convolution doesn't really work appropriately. I know this has been fixed in the development version 6.0.0*, and it includes an adequate warning. You can also refer to https://easyspin.org/forum/viewtop...
- Tue May 11, 2021 9:48 am
- Forum: General forum
- Topic: Broadenings issue
- Replies: 4
- Views: 2166
Re: Broadenings issue
By over parameterized, I mean (in my opinion) that you are trying to fit too much in your spectrum, three different spins each with 3 g-values, a linewidth and a weight. 15 parameters and they are all likely to be highly correlated. So while technically you can pull all of that from your spectrum, i...
- Mon May 10, 2021 11:04 am
- Forum: General forum
- Topic: Broadenings issue
- Replies: 4
- Views: 2166
Re: Broadenings issue
You could add some Lorentzian character into your linewidths, that may let you capture the trailing to low field feature better. Alternatively you could think about g-strain. But that adds a whole additional dimension of parameters to what in my opinion is something that is already a little over par...
- Thu Apr 08, 2021 7:39 am
- Forum: General forum
- Topic: simulation with a large number of magnetic nuclei
- Replies: 2
- Views: 1458
Re: simulation with a large number of magnetic nuclei
In a simulation sense, the only way you could reasonably simulate such large number of nuclei would be switching the method to use perturbation theory, Opt.Method = 'perturb' , 'perturb1' or 'perturb2' . From a practical standpoint, unless you can see structure in your EPR spectrum, 100 equivalent n...