NP-MRD Project:

JSpectraViewer has been developed as part of the NP-MRD (Natural Products Magnetic Resonance Database) project, enabling the visualization and analysis of various spectral datatypes, including NMR, LC-MS, EI-MS, IR, and UV/Vis spectra. While it has been in use for several years internally for various web-based applications, a fully repackaged version is now available for public use under the alias "jsv2" (JSpectraViewer version 2) on Node Package Manager (npm).

The NP-MRD is a freely available cloud-based, user-friendly, FAIR electronic database. 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 purifiedsubstances to crude extracts, in all major solvents. The NP-MRD includes NPs such as vitamins, minerals, and probiotics aswell as small molecules derived from plants, fungi, bacteria, marine organisms, or animals. The NP-MRD accepts, converts,and stores all major vendor NMR formats and all major NMR data exchange formats from all common NMR experiments as well asnew/uncommon NMR experiments or data sets. The NP-MRD has an intuitive user interface for spectra/structure deposition, retrieval,search, and analysis. Data deposition is fast (less than 5 min/per spectrum), easy and intuitive, and aided by online assignment andonline spectra/structure visualization tools. Structure and assignment validation reports are generated within 5 minutes ofdeposition and value-added data reports are provided to users within 24 hours of deposition, including high-quality DFT calculationsof chemical shifts for a deposited structure. Data integrity and data quality are ensured by extensive curation efforts and theuse of an objective ranking scale for all deposited data.

Please cite:

JSpectraViewer: A web-based interactive visualization tool for metabolomics research. Vasuk Gautam, Harrison Peters, Jason Grant, Sukanta Saha, Eponine Oler, David S Wishart