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Table 1 Performance evaluation using HSQC 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 21 6 6 77.8 77.8 77.8
MetaboMiner-all A 27 15 12 8 65.2 55.6 60.0
HMDB A 27 8 19 19 29.7 29.7 29.7
MMCD A 27 8 19 6 57.1 29.7 39.1
BMRB A 27 6 21 21 22.2 22.2 22.2
PRIMe A 27 14 13 6 70.0 51.9 59.6
MetaboMiner-sp B 21 16 5 5 76.2 76.2 76.2
MetaboMiner-all B 21 9 12 0 100 42.9 60.0
HMDB B 21 1 20 20 4.8 4.8 4.8
MMCD B 21 0 21 0 0 0 0
BMRB B 21 1 20 20 4.8 4.8 4.8
PRIMe B 21 6 15 4 60.0 28.6 38.7
MetaboMiner-sp C 24 22 2 2 91.7 91.7 91.7
MetaboMiner-all C 24 16 8 3 84.2 66.7 74.4
HMDB C 24 9 15 15 37.5 37.5 37.5
MMCD C 24 2 22 0 100 7.4 13.8
BMRB C 24 3 21 21 12.5 12.5 12.5
PRIMe C 24 8 16 5 61.5 33.3 43.2
MetaboMiner-sp D 35 29 6 6 82.9 82.9 82.9
MetaboMiner-all D 35 16 19 7 69.6 45.7 55.2
HMDB D 35 9 26 26 25.7 25.7 25.7
MMCD D 35 4 31 3 57.1 11.4 19.0
BMRB D 35 7 28 28 20.0 20.0 20.0
PRIMe D 35 14 21 5 73.7 40.0 51.8
  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).