User-friendly GUI for metal complexes sim & fit: Simultispin

[Florian]

Hello,

Please find here a new release of Simultispin Gui for the simulation and fitting of powder / frozen solution / metal complex spectra.

simultispin_dec2019_whitetheme
simultispin_dec2019_darktheme

Main corrections:
- bug fixed for Matlab 2019 users when Simultispin starts,
- bug fixed for the baseline correction tool with .SPC file,
- The unit in mT for hyperfin coupling values has been replaced by MHz. In mT, the g values were not taking into account but set to 2, introducing a bias for the hyperfin values.
If you load a simulation done with a previous version of Simultispin, take care that the values edited in the hyperfin "A" boxes are in mT and need to be converted in MHz in order to run and find back the good simulated spectrum.

New features:
- Double integration tool to be applied on a single or a batch of experimental spectra
- "Residue" option to visualize the spectral residue corresponding to the difference [Exp spectrum - Simulation]

If you publish simulations performed with Simultispin, please cite this dedicated article:
Molton F., Magnetic Resonance in Chemistry, 2020. doi.org/10.1002/mrc.5019
and Stoll's article doi:10.1016/j.jmr.2005.08.013

Have a good sim,
Florian

[JPrat]

Hi Florian!
I really like this add on as its very intuitive.

Two questions:
How does one do a cavity subtraction or smoothing on the data? Without this GUI I would just perform it on the array as per usual but as this loads the .dsc would I have to perform it in matlab and save it back in the bruker format?

Secondly, a lot of the complexes we work with have multiple spin active nuclei, with some being symmetry equivalent. Is there any way to add more spin active nuclei? I also noticed that the limits for the g values are set to 4, is there any way to expand those?

Thanks for making this! This is making it easier to convert some of Matlab-adverse labmates to EasySpin!

[Florian]

Hi JPrat,

Thanks for your comment!
For smoothing, yes I think it is the good way to treat firstly your data directly in Matlab using the eprsave function to find back the dsc format and then open the spectrum with Simultispin. Actually I will think about adding a simple smoothing tool in the "tool menu" for a next release, if it can help.

Personaly I don't often need more than 2 nuclei so it is not in my plan. It could be possible to add more nuclei but the code to manage these additionnal parameters would become much more complicated. Moreover, the simulation would take a lot of time for processing that's why the documentation of Easyspin suggests to switch to "second-order perturbation theory (Opt.Method='perturb2')" instead of 'matrix' to enhance the time of simulation with more nuclei.

I have arbitrary set the sliders of g values to 4 but you can type the value you wish in the edit box. It is quite easy to change manually the slider boarders (gmin and gmax) if you look at the code of Simultispin here:

Code: Select all

% bornes des sliders g
gmin=-100000;
gmax=200000;
minstepg=66.66/gmax; %facteur d'increment min de g-2
maxstepg=666/gmax; %facteur d'increment max de g-2

Florian

[Florian]

Hello,

Please find here a new release (V4 - june 2020) of Simultispin Gui for the simulation and fitting of powder / frozen solution / metal complex spectra.
This version is compatible with your simulations performed on the previous release.

simultispin_V4-june2020_lighttheme
simultispin_V4-june2020_darktheme

New features:
- new smoothing tool for experimental spectrum in the "tool menu",
- new DStrain parameter to be set,
- new checkbox to clarify the choose between isotropic linewidth and anisotropic strains for each component,
- indication of the A values converted in mT using the real g-values, as well as [D E] in MHz,
- enabling/disabling the ZFS panel and the strain panels depending to S value and to avoid conflict between DStrain / gStrain or AStrain.

Main corrections:
- optimization and several bugs removed from the experimental tools,
- gStrain with no unity,
- parameters set to 0 are now removed from the esfit table and from the export text file in order to simplify the view.

If you publish simulations performed with Simultispin, please cite this article:
Molton F., Magnetic Resonance in Chemistry, 2020. doi.org/10.1002/mrc.5019
and as usual Stoll's article doi:10.1016/j.jmr.2005.08.013

Please post your message for any troubles, feedbacks, suggestions,...

Have a good sim,
Florian

[Stefan Stoll]

Nice tool!

[VassilisTangoulis]

Hi Florian,

I tried to run unsuccessfully your latest version " V4_june 2020" in Matlab R2018b and gave the following error

Error using ==
Matrix dimensions must agree.

Error in simultispin (line 342)
halltoolbar(halltoolbar==hzoomin)=[];%supprime 1 handle a conserver



Any ideas?

Thanks for your hard work

Vassilis

[Emilien]

Hi,
A few lines above you have:

Code: Select all

if versionyear>2018 %a partir de R2018b, outils zoom = axes
   addToolbarExplorationButtons(hSimultispinmain); %comme dans versions anterieures
   hspecaxes.Toolbar = []; % Removes axes toolbar data
end

Try to insert "=", as follows:

Code: Select all

if versionyear>=2018 %a partir de R2018b, outils zoom = axes
   addToolbarExplorationButtons(hSimultispinmain); %comme dans versions anterieures
   hspecaxes.Toolbar = []; % Removes axes toolbar data
end

Tell us!
Emilien

[Florian]

Hello,

This is a small update of the graphical interface. To be downloaded here:

simultispin_V4.2_may2021

Changes:

• new dialog box when the program starts to select the theme color (light/dark)
• new substract tool for substracting 2 experimental spectra
• Correction for the integration tool
• Rebuilt of the baseline correction tool using the polyfit function of Matlab

If you publish simulations performed with Simultispin, please cite this article:
Molton F., Magnetic Resonance in Chemistry, 2020. doi.org/10.1002/mrc.5019
and as usual Stoll's article doi:10.1016/j.jmr.2005.08.013

Please post your message for any troubles, feedbacks, suggestions,...

Have a good sim,
Florian

[NANCY AH]

Hello Florian,

Thanks for sharing your work with us

When using the last (and previous) versions of simultispin for my EPR simulations: after adding all of my parameters for the simulation -->I click esfit --> i check the parameters i want to change in the pop up window and when pressing "Go" i get the following error:

Could you suggest please a solution for this error

Thanks in advance
Nancy

[Florian]

Hello Nancy,
I think it is because the current folder selected in Matlab is not the folder where your experimental spectrum is saved. Select at least the parent folder.
Try that and let me know.