Table 1.

Nuclear magnetic resonance (NMR) databases and computational methods.

Database	Applications	Notes	References
NAPROC-13	Is useful in cases of dereplication as it has more than 20.000 of natural product spectra and inclusion of metabolite classification	Its closed design, there is no user access to spectral data. 13C-NMR spectra, molecular formula or predicted molecular weight can only be searched separately.	[211]
NMRShiftDB	Not limited to NP and has 51,000 collected spectra. It accepts submissions	It lists NMR chemical shifts, but not peak size.	[212,213]
SDBS	Not limited to NP and has 29,000 collected spectra. It uses multiple kinds of spectra in a single search.	Does not accept submissions.	[214]
BML-NMR	The spectral depth of 16 different one- and two-dimensional experiments for each compound provides high quality references	Covers only 208 compounds, but each compound is measured with 16 different NMR parameter sets which provides high quality references. These metabolites were selected based on their importance within metabolic pathways and their detection potential by NMR. They were analyzed at pH 6.6, 7.0, and 7.4.	[215]
BMRB database	Contains NMR data for various biomolecules with a focus on protein, peptide, and nucleic acid spectra. Spectra are available for downloading in raw and processed data formats	The database mainly covers the compounds involved in the lignin biosynthesis which is a plant cell wall constituent and the compounds obtained by plant cell wall deconstruction.	[216]

NAPROC-13: Carbon-13 Database of Natural Products and Related Substances; DB: Database; SDBS: Spectral Database for Organic Compounds; BML-NMR: Birmingham Metabolite Library; BMRB: Biological Magnetic Resonance Data Bank.