Table 3.
Metabolite identification and results ranking for experimental mixtures.
| Method | Sample | Total # metabolites | # Correctly identified (top 100) | % | AVG_Rank |
|---|---|---|---|---|---|
| MH1_HMDB | EXP1 | 4 | 2 | 50.00 | 58.50 |
| MH2_HMDB (0.01 ppm) | EXP1 | 4 | 0 | 0.00 | 100.00 |
| MH3_HMDB | EXP1 | 4 | 1 | 25.00 | 14.00 |
| MH1_MMCD | EXP1 | 5 | 2 | 40.00 | 65.50 |
| MH2_MMCD | EXP1 | 5 | 2 | 40.00 | 82.00 |
| MH3_MMCD | EXP1 | 5 | 2 | 40.00 | 12.50 |
| HMDB NMR Search | EXP1 | 4 | 1 | 25.00 | 91.00 |
| BMRB | EXP1 | 5 | 1 | 20.00 | 26.00 |
| MMCD | EXP1 | 5 | 2 | 40.00 | 20.50 |
| MH1_HMDB | EXP2 | 5 | 3 | 60.00 | 27.33 |
| MH2_HMDB (0.01 ppm) | EXP2 | 5 | 5 | 100.00 | 18.00 |
| MH3_HMDB | EXP2 | 5 | 3 | 60.00 | 5.67 |
| MH1_MMCD | EXP2 | 3 | 3 | 100.00 | 27.00 |
| MH2_MMCD | EXP2 | 3 | 2 | 66.67 | 40.50 |
| MH3_MMCD | EXP2 | 3 | 2 | 66.67 | 2.00 |
| HMDB NMR Search | EXP2 | 5 | 4 | 80.00 | 15.50 |
| BMRB | EXP2 | 5 | 1 | 20.00 | 22.00 |
| MMCD | EXP2 | 5 | 1 | 20.00 | 54.00 |
BMRB and MMCD results were obtained using the following parameter settings: MMCD (method: NMR_based Search, H_tol = 0.05 ppm, Results to be shown: 100, Sample condition: D2O pD7.4 (273)), BMRB (method: NMR Peaks Query, Database to search: 1 H, H Range: 0.005).