Table 3 Performance evaluation of MetaboMiner under different pH conditions.
From: MetaboMiner – semi-automated identification of metabolites from 2D NMR spectra of complex biofluids
Sample | # Cmpds | NMR Exp. | pH | # Correctly Identified (TP) | FN | FP | Precision (%) | Recall (%) | F score |
|---|---|---|---|---|---|---|---|---|---|
A | 27 | HSQC | 4.2 | 15 | 12 | 12 | 55.6 | 55.6 | 55.6 |
A | 27 | HSQC | 7.2 | 21 | 6 | 6 | 77.8 | 77.8 | 77.8 |
A | 27 | TOCSY | 4.2 | 21 | 6 | 6 | 77.8 | 77.8 | 77.8 |
A | 27 | TOCSY | 7.2 | 23 | 4 | 4 | 85.2 | 85.2 | 85.2 |
D | 35 | HSQC | 7.3 | 29 | 6 | 6 | 82.9 | 82.9 | 82.9 |
D | 35 | HSQC | 8.8 | 24 | 11 | 4 | 85.7 | 68.6 | 76.2 |
D | 35 | TOCSY | 7.3 | 30 | 5 | 5 | 85.7 | 85.7 | 85.7 |
D | 35 | TOCSY | 8.8 | 25 | 10 | 6 | 80.6 | 71.4 | 75.7 |