Table 5.
List of spectral databases
| Link of the databases | Teams or specificity | Numbers of metabolites | Data included |
|---|---|---|---|
| BML-NMR (
http://www.bml-nmr.org) |
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 |
| BMRB (
http://www.bmrb.wisc.edu/metabolomics/) |
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 |
| Fiehn GC-MS Database (
http://fiehnlab.ucdavis.edu/Metabolite-Library-2007/) |
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 |
| Golm Metabolome Database (
http://gmd.mpimp-golm.mpg.de/) |
A public access to custom GC/MS libraries |
n/a |
Mass spectral and retention time index libraries |
| HMDB (
http://www.hmdb.ca) |
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 |
|
| Massbank (
http://www.massbank.jp/) |
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 |
| Metlin (
http://metlin.scripps.edu/index.php) |
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 |
| MMCD ( http://mmcd.nmrfam.wisc.edu/) | 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. |
Abbreviations: *1NMR: nuclear magnetic resonance; *2-D-HJ: 2 dimensional 1H- jump-and –return pulse spectrum; *3 CAS ID: compound ID assigned by chemical abstract service; *4 LC/MS: liquid chromatograph/mass spectrometry; *5 FTMS: Fourier transform mass spectrometry.