Table 5 List of spectral databases

The Birmingham Metabolite Library Nuclear Magnetic Resonance (NMR) database

3,328 NMR*¹ spectra of 208 common metabolite standards.

2-D ¹HJ*² -resolved spectra and 1-D ¹H spectra

The central repository for experimental NMR spectral data, primarily for macromolecules

~500 molecules

Structures, structure viewing applets, nomenclature data, extensive 1D and 2D spectral peak lists, raw spectra and FIDs

The library contains data on compounds for which GC/MS data have been collected

713 compounds

Name, structure, CAS ID*3 of compounds; Spectra and retention indices of GC/MS data

A public access to custom GC/MS libraries

n/a

Mass spectral and retention time index libraries

Human Metabolome Database;

More than 6,500;

Chemical data; Clinical data; Molecular Biology/Biochemistry data

Small molecule metabolites

Link to ~ 1,500 protein and DNA sequences

A mass spectral database of experimentally acquired high resolution MS spectral of metabolites

>13,000 spectra from 1,900 different compounds

Very detailed MS data and excellent spectral/structure searching utilities

A repository for mass spectra metabolite data

15,000 structures including more than 8,000 di and tripeptides

MS/MS, LC/MS *⁴ and FTMS*⁵ data

The Madison Metabolomics Consortium Database (MMCD)

~10,000 metabolite entries; experimental spectral data on ~500 compounds

Chemical formula, names and synonyms, structure, physical and chemical properties; NMR and MS data of compounds, NMR chemical shifts, etc.