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Table 2 Predictions of hard errors for all classifiers in ppm.

From: Building blocks for automated elucidation of metabolites: Machine learning methods for NMR prediction

atomID

shift

LR

HOSE

J48

J48+

J48*

J48#+

J48#*

J48#

RF

RF#

RF+

IBk

SVM

10189925

0.62

0.91

0.85

0.90

0.80

0.90

0.90

0.90

0.90

0.90

0.90

0.90

0.87

0.91

10189928

0.27

0.94

0.85

0.80

0.90

0.90

0.90

0.90

0.90

0.80

0.90

0.90

0.78

0.94

10324987

0.73

1.05

0.95

0.80

0.80

0.80

0.80

1.10

0.80

0.80

0.80

0.80

0.82

0.87

10324990

0.27

1.16

0.95

0.90

0.90

1.10

1.00

0.80

0.80

1.10

0.80

1.10

1.33

0.79

20958256

3.53

2.43

3.01

2.70

2.70

2.70

2.70

2.70

2.70

2.70

2.70

2.70

2.72

2.82

20958257

2.72

2.43

3.01

2.70

3.50

3.50

3.50

3.50

3.50

3.50

3.50

3.50

3.53

2.91

11110950

2.11

1.68

2.24

1.40

1.40

1.40

2.30

2.30

1.40

2.00

1.40

1.40

1.45

2.24

11110951

1.45

1.96

2.24

2.10

2.10

2.10

2.30

2.30

2.10

2.00

2.10

2.10

2.11

2.33

10323000

1.96

1.79

1.52

1.40

1.10

1.10

1.10

1.10

1.10

1.10

1.10

1.10

1.11

1.45

10323001

1.11

1.82

1.52

1.40

2.00

2.00

2.00

2.00

1.40

2.00

2.00

2.00

1.96

1.48

10335470

3.61

2.92

2.91

2.90

2.90

2.90

2.90

2.80

2.90

2.90

2.90

2.90

2.90

3.06

10335471

2.90

2.87

2.91

2.90

3.60

3.60

3.60

3.60

3.60

3.60

3.60

3.60

3.61

3.08

283794

8.21

7.28

8.04

7.00

7.50

7.00

7.20

7.20

6.70

7.60

8.00

7.50

7.47

7.29

296084

6.73

7.33

7.52

7.70

7.50

7.40

8.10

7.60

7.60

8.10

7.60

7.40

7.38

7.53