TABLE 1.
The main free access NMR databases.
| Databases | NMR data | Number of metabolites | Automation search | Quanta | Others |
|---|---|---|---|---|---|
| HMDB | 1D and 2D spectra, experimental and raw data, chemical shifts list | >100,000 (not all with measured NMR spectra) | 1D and 2D search according to chemical shifts | No | Multiple information about the metabolites (concentrations in different fluids, physical and biological properties, enzymes and transporters, metabolic pathways … ) Very complete |
| BML-NMR | 1D 1H and 2D J-resolved spectra, experimental and raw data, different spectral conditions | 208 | Possible with J-resolved data | Possible with J-resolved data | Many experimental conditions are proposed (experiment type, water suppression, buffer, excitation angle and relaxation delay) |
| BMRB | 1D (proton and carbon) and 2D spectra, experimental and raw data, chemical shifts list | Repository for data | 1D and 2D search according to chemical shifts, to mass, to solvent and field strength | No | Many 1D and 2D spectral types, 3D structure. Not limited to metabolites |
| Huge number of metabolites | |||||
| Metabolight | Mainly 1D proton spectra, spectral experimental conditions and raw data | Repository for data | According to name | No | Database containing many metabolomics datasets |
| Huge number of metabolites |
a
Quantification.