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Table 4 Metabolite identification and results ranking for synthetic 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 SYN5_s 13 12 92.31 10.92
MH2_HMDB (0.01 ppm) SYN5_s 13 12 92.31 34.50
MH3_HMDB SYN5_s 13 9 69.23 7.00
MH1_MMCD SYN5_s 13 11 84.62 26.09
MH2_MMCD SYN5_s 13 10 76.92 18.20
MH3_MMCD SYN5_s 13 7 53.85 11.43
HMDB NMR Search SYN5_s 13 11 84.62 40.09
BMRB SYN5_s 13 3 23.08 50.00
MMCD SYN5_s 13 6 46.15 64.50
MH1_HMDB SYN5_f 13 12 92.31 10.50
MH2_HMDB (0.01 ppm) SYN5_f 13 12 92.31 34.25
MH3_HMDB SYN5_f 13 10 76.92 10.20
MH1_MMCD SYN5_f 13 11 84.62 19.82
MH2_MMCD SYN5_f 13 11 84.62 28.64
MH3_MMCD SYN5_f 13 8 61.54 11.88
HMDB NMR Search SYN5_f 13 0 0.00 100.00
BMRB SYN5_f 13 5 38.46 54.00
MMCD SYN5_f 13 7 53.85 54.71
MH1_HMDB SYN5_p 13 13 100.00 12.31
MH2_HMDB (0.01 ppm) SYN5_p 13 13 100.00 19.31
MH3_HMDB SYN5_p 13 9 69.23 5.67
MH1_MMCD SYN5_p 13 12 92.31 9.42
MH2_MMCD SYN5_p 13 12 92.31 20.08
MH3_MMCD SYN5_p 13 8 61.54 5.75
HMDB NMR Search SYN5_p 13 11 84.62 21.17
BMRB SYN5_p 13 10 76.92 36.40
MMCD SYN5_p 13 4 30.77 56.75
  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).