Human Metabolome Database published – with NMR search
Scientists at the University of Alberta have published a database with small molecules from human metabolism.
The article mentions about 2500 substances to be listed in the database. An interesting feature of this Human Metabolome Database is an NMR and MS spectrum search. Unfortunately, the search does not feature an overly flexible similarity function but after some tweaking of parameter, one can get a result. A list of carbon NMR shifts such as “10, 20, 30, 110, 120, 200” yields results if you increase the shift tolerance to 5ppm and lower the similarity threshold to 50. Note that all of the NMR spectra you get in this result list are predicted and not measured.
Our group here at Cologne University Bioinformatics Center (CUBIC) maintains an NMRShiftDB, which could be used as a source for measured NMR spectra in this project.
Categorised as: Databases, Open Access, Structure Elucidation
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