Table 4.
Metabolite identification and results ranking for synthetic mixtures.
| Method | Sample | Total # metabolites | # Correctly identified (top 100) | % | AVG Rank |
|---|---|---|---|---|---|
| MH1_HMDB | SYN5_s | 13 | 12 | 92.31 | 10.92 |
| MH2_HMDB (0.01 ppm) | SYN5_s | 13 | 12 | 92.31 | 34.50 |
| MH3_HMDB | SYN5_s | 13 | 9 | 69.23 | 7.00 |
| MH1_MMCD | SYN5_s | 13 | 11 | 84.62 | 26.09 |
| MH2_MMCD | SYN5_s | 13 | 10 | 76.92 | 18.20 |
| MH3_MMCD | SYN5_s | 13 | 7 | 53.85 | 11.43 |
| HMDB NMR Search | SYN5_s | 13 | 11 | 84.62 | 40.09 |
| BMRB | SYN5_s | 13 | 3 | 23.08 | 50.00 |
| MMCD | SYN5_s | 13 | 6 | 46.15 | 64.50 |
| MH1_HMDB | SYN5_f | 13 | 12 | 92.31 | 10.50 |
| MH2_HMDB (0.01 ppm) | SYN5_f | 13 | 12 | 92.31 | 34.25 |
| MH3_HMDB | SYN5_f | 13 | 10 | 76.92 | 10.20 |
| MH1_MMCD | SYN5_f | 13 | 11 | 84.62 | 19.82 |
| MH2_MMCD | SYN5_f | 13 | 11 | 84.62 | 28.64 |
| MH3_MMCD | SYN5_f | 13 | 8 | 61.54 | 11.88 |
| HMDB NMR Search | SYN5_f | 13 | 0 | 0.00 | 100.00 |
| BMRB | SYN5_f | 13 | 5 | 38.46 | 54.00 |
| MMCD | SYN5_f | 13 | 7 | 53.85 | 54.71 |
| MH1_HMDB | SYN5_p | 13 | 13 | 100.00 | 12.31 |
| MH2_HMDB (0.01 ppm) | SYN5_p | 13 | 13 | 100.00 | 19.31 |
| MH3_HMDB | SYN5_p | 13 | 9 | 69.23 | 5.67 |
| MH1_MMCD | SYN5_p | 13 | 12 | 92.31 | 9.42 |
| MH2_MMCD | SYN5_p | 13 | 12 | 92.31 | 20.08 |
| MH3_MMCD | SYN5_p | 13 | 8 | 61.54 | 5.75 |
| HMDB NMR Search | SYN5_p | 13 | 11 | 84.62 | 21.17 |
| BMRB | SYN5_p | 13 | 10 | 76.92 | 36.40 |
| MMCD | SYN5_p | 13 | 4 | 30.77 | 56.75 |
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).