Predict & Highlight

You will find the quinine datasets under the 'File/Help/Download Example datasets' menu. NMR plugin is needed.

This feature will calculate in the background a simulation of the spectrum of the molecular structure present in the spectral window, highlighting the expected chemical shifts when the user hover the mouse over a proton or a carbon. This tool will be very useful to help the user in the process of assigning of  NMR spectra.

The user will be able to use this tool with 1D and HSQC NMR spectra just by pasting the applicable molecular structure (quinine, in this example) over the spectrum and following the menu 'Prediction/Predict & Highlight', as is shown in the picture below:

The algorithm of the simulation carried out in the background will be the selected in the 'Prediction/Prediction Nuclei Options' menu.

The same feature can be applied by selecting the molecule on the Compounds Table.

After having applied this feature, the user will be able to notice that hovering the mouse over the atom will highlight the applicable simulated area in the spectrum. So the user will know that this signal will correspond with the proton of the carbon number 9 in the quinine.

The user will be able to apply the same feature with a 13C or HSQC spectrum.