NMR spectroscopy is essential to natural products and specialized metabolite research: for example, in novel structure determination and dereplication, characterization of functions and interactions, or analysis of mixtures. However, these critical activities are hindered by inaccessibility to NMR data for known natural products. Currently, chemical shift assignments are scattered throughout decades of published scientific literature and a few valuable, but incomplete, chemical shift databases. Moreover, nearly all raw data (FIDs) used to determine structures of natural products is not archived and is likely unrecoverable. To address these inadequacies, the Natural Products Magnetic Resonance Database (NP-MRD, np-mrd.org) has been established with a goal to become a comprehensive, searchable, connected, and open database and repository for all natural products NMR data. The mission of NP-MRD is to benefit research through engagement and partnership with the worldwide natural products community. With derived (e.g. chemical shift assignments), raw (FID), predicted, and simulated NMR data, as well as tools and links to other databases, NP-MRD facilitates dereplication, supports correction of erroneous or missing chemical shift assignments, and enables structure validation or structure revision. Furthermore, NP-MRD creates opportunities for developing new artificial intelligence-based approaches for structure determination and chemical shift or spectral prediction, among other presently unforeseen applications of such a database resource.

Natural products magnetic resonance database (NP-MRD): Comprehensive database and repository for natural products NMR data

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