Hi,
I have tried adding more compounds to the library that the assignMetabolitesMacro uses. I have started downloading compounds and adding them to a new destination molecule as outlined in your guide. But the macro didn't assign them in my spectra. I then added their molecular systems to the experiment "all_metabolites" and ran the macro again but it has still not assigned some compounds that I know are in the spectra.
I am quite new to NMR and Linux so I have probably just missed something really obvious. Also if it is possible to add further compounds to this library is there a way that I can download all compounds from the small molecule database online and add these, rather than adding them individually as I would like to include as many as possible in my search
Any assistance would be appreciated.
Many thanks in advance,
Dan
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