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Table 2 Performance evaluation using TOCSY 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

23

4

4

85.2

85.2

85.2

MetaboMiner-all

A

27

21

6

6

77.8

77.8

77.8

HMDB

A

27

2

25

25

7.4

7.4

7.4

MMCD

A

27

1

26

26

3.7

3.7

3.7

MetaboMiner-sp

B

21

16

5

5

76.2

76.2

76.2

MetaboMiner-all

B

21

12

9

2

85.7

57.1

68.5

HMDB

B

21

2

19

19

9.5

9.5

9.5

MMCD

B

21

2

19

19

9.5

9.5

9.5

MetaboMiner-sp

C

24

17

7

7

70.8

70.8

70.8

MetaboMiner-all

C

24

15

9

8

65.2

62.5

63.8

HMDB

C

24

4

20

20

16.7

16.7

16.7

MMCD

C

24

2

22

22

8.3

8.3

8.3

MetaboMiner-sp

D

35

30

5

5

85.7

85.7

85.7

MetaboMiner-all

D

35

23

12

12

65.7

65.7

65.7

HMDB

D

35

3

32

32

8.6

8.6

8.6

MMCD

D

35

2

33

33

5.7

5.7

5.7

  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).