The Natural Products Magnetic Resonance Database (NP-MRD) for 2025.

Area of Science:

• Chemistry
• Biochemistry
• Data Science

Background:

• The Natural Products Magnetic Resonance Database (NP-MRD) was established to support natural product (NP) research by providing a repository for nuclear magnetic resonance (NMR) data.
• The NP-MRD has seen substantial growth in user base and data volume, attracting researchers from metabolomics, microbiomics, foodomics, and nutrition science.
• The initial version of NP-MRD launched in 2022, and has since experienced exponential growth in compounds, NMR spectra, and user engagement.

Purpose of the Study:

• To detail the significant expansion and improvements made to the Natural Products Magnetic Resonance Database (NP-MRD).
• To outline enhancements in data submission, spectral search utilities, and NMR spectral analysis/prediction tools.
• To describe the remediation and updating of existing database entries and planned future upgrades.

Main Methods:

• Database expansion through deposition of experimental and predicted NMR spectra, including simulated spectra from experimental chemical shifts.
• Increased capacity for raw spectral data deposition, growing from 165 spectra/year to over 10,000 spectra/year.
• Implementation of significant improvements to data submission processes, spectral search functionalities, and NMR analysis/prediction tools.

Main Results:

• The NP-MRD now contains 281,859 compounds and 5.5 million NMR spectra, a sevenfold increase since its initial release.
• An additional 4.6 million predicted spectra and 11,000 simulated spectra have been added.
• Monthly webpage views increased from 55 to 20,000, and monthly visitors grew from 7 to 2,500, indicating substantial user adoption.

Conclusions:

• The NP-MRD has successfully evolved into a comprehensive resource supporting a diverse and rapidly growing scientific community.
• Ongoing improvements ensure the database remains a valuable tool for natural product research, metabolomics, and related fields.
• Future upgrades are planned to further enhance the utility and scope of the NP-MRD.