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Table 3 Metabolite identification and results ranking for experimental mixtures.

From: MetaboHunter: an automatic approach for identification of metabolites from 1H-NMR spectra of complex mixtures

Method Sample Total # metabolites # Correctly identified (top 100) % AVG_Rank
MH1_HMDB EXP1 4 2 50.00 58.50
MH2_HMDB (0.01 ppm) EXP1 4 0 0.00 100.00
MH3_HMDB EXP1 4 1 25.00 14.00
MH1_MMCD EXP1 5 2 40.00 65.50
MH2_MMCD EXP1 5 2 40.00 82.00
MH3_MMCD EXP1 5 2 40.00 12.50
HMDB NMR Search EXP1 4 1 25.00 91.00
BMRB EXP1 5 1 20.00 26.00
MMCD EXP1 5 2 40.00 20.50
MH1_HMDB EXP2 5 3 60.00 27.33
MH2_HMDB (0.01 ppm) EXP2 5 5 100.00 18.00
MH3_HMDB EXP2 5 3 60.00 5.67
MH1_MMCD EXP2 3 3 100.00 27.00
MH2_MMCD EXP2 3 2 66.67 40.50
MH3_MMCD EXP2 3 2 66.67 2.00
HMDB NMR Search EXP2 5 4 80.00 15.50
BMRB EXP2 5 1 20.00 22.00
MMCD EXP2 5 1 20.00 54.00
  1. 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).