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Table 1 Optimal cut-offs corresponding to maximal accuracies (in parentheses) for all 5 methods.

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

Data set

MH1_HMDB

MH1_MMCD

MH3_HMDB

MH3_MMCD

HMDB NMR Search

SYN5_s

8

4

8

1

1

 

(0.994)

(0.971)

(0.992)

(0.969)

(0.985)

SYN5_f

9

1

5

1

1

 

(0.995)

(0.973)

(0.991)

(0.973)

(0.985)

SYN5_p

13

14

7

7

1

 

(0.998)

(0.984)

(0.993)

(0.982)

(0.987)

EXP1

1

1

1

1

1

 

(0.984)

(0.969)

(0.984)

(0.969)

(0.985)

EXP2

1

2

1

1

1

 

(0.986)

(0.973)

(0.987)

(0.973)

(0.985)

  1. Data sets SYN5_s, SYN5_f and SYN5_p are synthetic mixtures and EXP1 and EXP2 are experimental mixtures. Each table cell contains the optimal K cut-off value (top K) and the corresponding maximal accuracy value (in parentheses).
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BMC Bioinformatics

ISSN: 1471-2105

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