Table 2.
Overlap of coverage (in percent) among open-access chemical databases with a bulk download option (one-versus-one comparison).
| Database | Total number of compounds | BML-NMR | BMRB | GMD | GNPS | HMDB | MassBank | ReSpect | Spektraris |
|---|---|---|---|---|---|---|---|---|---|
| BML-NMR | 199 | 79 | 60 | 85 | 88 | 90 | 79 | 14 | |
| BMRB | 1,159 | 14 | 29 | 35 | 39 | 52 | 27 | 7 | |
| GMD | 879 | 14 | 38 | 48 | 62 | 66 | 35 | 10 | |
| GNPS | 5,105 | 3 | 8 | 8 | 11 | 40 | 14 | 7 | |
| HMDB | 1,046 | 17 | 43 | 52 | 54 | 68 | 38 | 9 | |
| MassBank | 11,012 | 2 | 6 | 5 | 19 | 6 | 6 | 4 | |
| ReSpect | 718 | 22 | 43 | 43 | 100 | 56 | 89 | 13 | |
| Spektraris | 723 | 4 | 11 | 12 | 52 | 13 | 67 | 12 | |
| Combined (unique) | 15,247 |
“Total” refers to the number of unique chemicals annotated with a structure and associated with at least one MS or NMR spectrum. Example: BMRB contains spectra for 1,159 structure-annotated unique chemical entities. Of these, 29% are also found in GMD. GMD contains spectra for 879 structure-annotated unique chemical entities. Of these, 38% are also found in BMRB.