You can add several systems just by clicking on the ‘Add System’ button. You can see below the simulated spectrum of the ‘orto-dichlorobencene’ which is a AA’BB’ system: Finally click on the ‘Recalculate’ button to update the changes in the spectrum You can introduce ‘Dipolar’ or ‘Quadrupolar’ coupling constants and change the ‘number of nuclei’, ‘Spin’ and the ‘Line Width’ values by clicking and entering the desired values on the corresponding boxes. Once the spectrum is simulated, modify any value and obtain the new spectrum by clicking on the ‘Recalculate’ button. Finally select the number of points and the spectral limits and click on the ‘New’ button to generate the corresponding spectrum: Their coupling constants are J(AB) = 3Hz, J(BC) = 5.5Hz and J(CA) = 3.4Hz. For example, imagine 3 protons (3 spins Groups) called A, B and C, with chemical shifts 1, 5 and 7 ppm respectively. Simulate a spectrum by entering the desired values. This module of MestReNova is an efficient simulator for high resolution NMR spectra.įollow the menu ‘View/Panels/Spin Simulation’ or ‘Advanced/Spin Simulation’ which will display the corresponding dialog box:
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