NP-MRD

NP-MRD provides a repository of nuclear magnetic resonance (NMR) spectral data and associated structural information for natural products, metabolites, and other biologically derived chemicals to support structure elucidation, dereplication, and metabolomics.

Key Features:

• Repository content: Houses structural and NMR data for approximately 41,000 natural product compounds derived from over 7,400 different living species.
• Data types: Stores 1D and 2D NMR spectra and corresponding NMR assignments with associated metadata.
• Community deposition: Supports community-driven deposition of NMR assignments, spectra, and metadata.
• Data conversion: Performs automated conversion of deposited data into standardized formats.
• Quality assessment: Applies rigorous evaluation of spectral and assignment quality.
• Search and retrieval: Enables searching and retrieval of stored NMR data in multiple file formats.
• Cross-references: Provides extensive hyperlinks to other relevant databases for data integration.
• FAIR compliance: Adheres to FAIR (Findable, Accessible, Interoperable, Reusable) data principles.

Scientific Applications:

• Structure elucidation: Provides reference NMR spectra and assignments to support structural determination of natural products and metabolites.
• Dereplication: Facilitates rapid identification of known natural products by matching experimental NMR data to repository spectra.
• Metabolomics: Supports characterization and annotation of biofluid mixtures through referential NMR data.

Methodology:

Automated conversion of deposited spectra and assignments into standardized formats and rigorous evaluation of spectral and assignment quality.