Importing spectral data from literature to synthesize a spectrum |
To synthesize a spectrum from a multiplet report (copied from a paper); you will only need to copy to clipboard the multiplet report and follow the menu 'Tools/NMR Tools/Multiplet Report to Spectrum':
This will display a dialog box to paste your multiplet report. For example, let´s paste the report below:
After having clicked on the OK button, we will get the synthetic spectrum:
By the default the 'not defined multiplets' (labelled as 'm') will appear as 'broad singlets', however you can predict the multiplet shapes by loading a mol file and selecting the atom numbers for each multiplet (labelled as 'm') in the table:
For this example, we have assigned the multiplets, we loaded the mol file and checked the option to 'predict' the shape for those assigned multiplets. Here you can see the result:
For further information, please see this video and take a look at this post |