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Table 2 Performance evaluation using TOCSY data collected at pH ~7.2.

From: MetaboMiner – semi-automated identification of metabolites from 2D NMR spectra of complex biofluids

Method Sample # Cmpds # Correctly Identified (TP) FN FP Precision (%) Recall (%) F score
MetaboMiner-sp A 27 23 4 4 85.2 85.2 85.2
MetaboMiner-all A 27 21 6 6 77.8 77.8 77.8
HMDB A 27 2 25 25 7.4 7.4 7.4
MMCD A 27 1 26 26 3.7 3.7 3.7
MetaboMiner-sp B 21 16 5 5 76.2 76.2 76.2
MetaboMiner-all B 21 12 9 2 85.7 57.1 68.5
HMDB B 21 2 19 19 9.5 9.5 9.5
MMCD B 21 2 19 19 9.5 9.5 9.5
MetaboMiner-sp C 24 17 7 7 70.8 70.8 70.8
MetaboMiner-all C 24 15 9 8 65.2 62.5 63.8
HMDB C 24 4 20 20 16.7 16.7 16.7
MMCD C 24 2 22 22 8.3 8.3 8.3
MetaboMiner-sp D 35 30 5 5 85.7 85.7 85.7
MetaboMiner-all D 35 23 12 12 65.7 65.7 65.7
HMDB D 35 3 32 32 8.6 8.6 8.6
MMCD D 35 2 33 33 5.7 5.7 5.7
  1. Samples A, B, and C are synthetic cocktail mixtures and sample D is a plasma sample.
  2. (Annotation: MetaboMiner-sp = searched using the biofluid-specific library; MetaboMiner-all = searched using the entire spectral library; TP = true positives; FN = false negatives; FP = false positives).