Workshops – Saturday July 24, 2021


The Natural Products Magnetic Resonance Database

The Natural Products Magnetic Resonance Database (NP-MRD) is and freely available, user-friendly, online electronic database which focuses on making FAIR NMR data available for natural products scientists. The NP-MRD accepts NMR data and associated metadata from newly undertaken NP studies. The NP-MRD accepts raw (time domain data, processed spectra, assigned chemical shifts, J-couplings, RDCs, etc.), and meta-data (structures, sources, methods, taxonomy, geospatial data, etc.) from natural products ranging from purified substances to crude extracts, in all major solvents. It includes compounds from all taxa of life.

Data deposition is fast (<5 min/per spectrum), easy and intuitive, and aided by online assignment and online spectra/structure visualization tools. Structure and assignment validation reports are generated within 5 minutes of deposition and value-added data reports (including high-quality DFT calculations) are provided to thereafter. Data integrity and data quality are ensured by extensive curation efforts and the use of an objective ranking scale for all deposited data.

This workshop will cover the data and tools available on the NP-MRD platform. It will also demonstrate and promote real data deposition. Participants are encouraged to bring their own laptops in order to participate in interactive sessions. Come with NMR data to deposit and win a prize!

Roger Linington (Simon Fraser University)
Jeffrey van Santen (Simon Fraser University)

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