EasySpin forum

NEW!!!!!

Guidelines for the simulations of Nitroxide X-band cw EPR spectra from SDSL experiments are now available!

Etienne at al, 2023, Molecules 2023, 28(3), 1348 (https://doi.org/10.3390/molecules28031348)

Hi Emilien,

The GUI is fancy!

I actually just jumped from the bruker software to here but find that the input of hyperfine constant is 3D and it seems like only 2 nuclei are allowed.

However, my simulation of spin-trapped adducted needs 3 nuclei (like DMPO-OH, 1N and 2H). And I thought the bruker software only asked me to input 1D hyperfine constants...

May I correct that my proposed application is not covered by the spinlabel?

Many thanks for your comments in advance!

Hi,
you are right. Your application is unfortunately not covered by SimLabel...
However you can do it by coding. You can also use the cwEPR App of Leonard Obrien if you already know EasySpin.
And sorry for the delay of answer, my subcription to this post has been surprisingly unchecked.

Emilien

An updated version is available*!
Just replace the previous files...

What's new:

• SimLabel works with all EasySpin releases!
• If uncertainties are available for a saved simulation coming from esfit of Easyspin 6.0.0 and later, they are shown in a new window if the new "p+delta p" button of the component windows is clicked.

Suscribe this topic at the bottom of this page to be aware of new version!

More details on SimLabel (how it works, available features, guidelines..):

1. in the documentation (by clicking "?" on the SimLabel main panel),

2. in the SimLabel publication: Etienne at al, 2017, Magnetic Resonance in Chemistry, DOI: 10.1002/mrc.4578 (http://dx.doi.org/10.1002/mrc.4578)

3. in the guidelines publication for the simulations of Nitroxide X-band cw EPR spectra from SDSL experiments: Etienne at al, 2023, Molecules 2023, 28(3), 1348 (https://doi.org/10.3390/molecules28031348)

*If you use some results obtained with the help of SimLabel in any scientific publication, please cite the paper above (b) and Stoll et al, J. Magn. Reson. 178(1), 42-55 (2006).

An updated version is available*!
Just replace the previous files...

What's new:

• Bugs when fitting *.spe or *.xml data (single or multi) are fixed.
• Multifit mode is optimized for all EasySpin releases.

Suscribe this topic at the bottom of this page to be aware of new version!

More details on SimLabel (how it works, available features, guidelines..):

1. in the documentation (by clicking "?" on the SimLabel main panel),

2. in the SimLabel publication: Etienne at al, 2017, Magnetic Resonance in Chemistry, DOI: 10.1002/mrc.4578 (http://dx.doi.org/10.1002/mrc.4578)

3. in the guidelines publication for the simulations of Nitroxide X-band cw EPR spectra from SDSL experiments: Etienne at al, 2023, Molecules, 28(3), 1348 (https://doi.org/10.3390/molecules28031348)

*If you use some results obtained with the help of SimLabel in any scientific publication, please cite the paper above (b) and Stoll et al, J. Magn. Reson. 178(1), 42-55 (2006).

Hi Emilen,

just tried your new March2025 version of Simlabel, however after fitting (with esfit) the return to label seems to have an error:

Reference to non-existent field 'argsfit'.

Error in simlabel/savefit (line 5710)
Sysfromfit=fit.argsfit{1};%Sys resultat du fit
Error in simlabel/quitesfit (line 5684)
savefit(fit,datafromfit,path2fitfile,fitfile);
Error while evaluating UIControl Callback.

Any ideas?
best wishes
Fraser

Hi Fraser,
unfortunately I am not able to reproduce this error.
Can you specify your matlab and easyspin releases?
Can you upload the spectrum files and the starting slb?
best
Emilien