Spin Simulation panel

Click on the applicable buttons of the panel to 'Load/Save' the spin systems (in XML format).

You can sort by chemical shift, atom number, etc... by clicking on the applicable header (of the Spin Simulation panel). Right click on the applicable label to join/split magnetically equivalent multiplets:

Check the 'Same Line Width' box to change all the 'line width' values at once.

You can report or copy to clipboard the Spin Simulation table:

If you are using an experimental spectrum with multiplet analysis and/or assignments, you can use these buttons to fill the spin simulation table:

Command line for spin simulation

There is command line in the spin simulation panel to manually enter the values of interest. For example. when typing "A=1.2, B=2.3, AB.j=12, C=3.5, A.nn=3, C.nn=4, A.lw=1.2, B.sb2=2" the table in Spin Simulation panel will be filled as expected:

Simulating a spectrum by importing a XML file

Here you can see an example. Loading the XML file into Mnova, will generate the spectrum below:

Simulation as .xml can also be imported from the command line as usual:

"C:\Program Files\Mestrelab Research S.L\MestReNova\MestReNova.exe" "C:\temp\Spin_simulation.xml"

Simulating a spectrum from the Multiplet Analysis or Assignments

The table of multiplets or assignments can be used for the simulation of the synthetic spectrum. To do it just run a multiplet analysis on a experimental spectrum (make the necessary corrections if it is needed) and open the 'Spin Simulation' panel to click on the 'Get From Multiplets' button to populate the table with chemical shift and coupling constants values. If your molecular structure contains assignments, you can use the "Get from Assignments' button.

Finally click on the 'New Simulation' button (or 'New as superimposed' if you want to get the experimental and the synthetic spectra overlaid):

See also "Importing spectral data from literature to synthesize a spectrum"