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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
  1. Tests were performed using biofluid-specific library.