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

BMC Bioinformatics

Table 4 Metabolite identification and results ranking for synthetic 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

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).

ISSN: 1471-2105