Predict NMR spectrum from a molecule and compare with experimental dataset


This feature will display, in stacked mode, a simulated spectrum for the molecular structure present in the spectral window, highlighting the expected chemical shifts when the user hovers the mouse over an atom on the molecule. This tool can be very useful as assistance in the process of assigning 1H and 13C NMR spectra. The user will be able to use this tool with 1H and 13C NMR spectra just by pasting the corresponding molecular structure (quinine, in this example) over the spectrum and following the menu 'Analysis/Predict & Compare', as shown in the picture below:



About Author

Comments are closed.