Table 4 Unique metabolites included in pathway analysis. Metabolites from the kNN3 imputed, K-means clustering, were analyzed using IPA. Standardized KEGG nomenclature is included together with metabolite class and ranking of cluster representatives in the four feature selection methods. Metabolites were selected for pathway analysis if they were members of a cluster that was among the top 15 cluster-centroids selected by GINI, Stability, Fisher, or T-Test. Of 76 selected metabolites, 48 were selected by 3 of the 4 methods. 19 of the remainder were selected only by Stability

Triacylgyceride hydroperoxide (C18:1,18:2,C18:2-OOH)

(additional: Triacylgyceride hydroperoxide C16:0,C18:1,C20:4-OOH,

Triacylgyceride hydroperoxide (C18:1,C18:1,C18:3-OOH)

--

Lipid Hydroperoxides

1

1

6

2

Triacylgyceride hydroperoxide (C16:0,C18:1,C18:2-OOH)

--

Lipid Hydroperoxides

1

1

6

2

Cysteine

C00097

Amino acids

2

2

1

1

Cystine

C00491

Amino acids

2

2

1

1

Pseudouridine

C02067

Nucleobases (and related)

2

2

1

1

Unknown(28100470)

--

Unknown lipid

3

22

8

12

Conjugated linoleic acid (C18:trans[10]cis[12]2:

--

Fatty acids

3

22

8

12

Heptadecanoic acid (C17:0)

--

Fatty acids

3

22

8

12

Phenylalanine

C00079

Amino acids

4

19

2

3

Lysine

C00047

Amino acids

4

19

2

3

Methionine

C00073

Amino acids

4

19

2

3

Tyrosine

C00082

Amino acids

4

19

2

3

Alanine

C00041

Amino acids

4

19

2

3

Histamine

C00388

Catecholamines and other monoamines

5

12

12

9

Serotonine

C00780

Catecholamines and other monoamines

5

12

12

9

Fumarate

C00122

Energy metabolism and related

6

4

3

4

Normetanephrine

C05589

Catecholamines and other monoamines

6

4

3

4

Sphingomyelin (dl8:l/C16:0)

C00550

Sphingolipids

7

17

16

22

Unknown(58100162)

Unknown polar

7

17

16

22

DAG C18:1, C18:2) [seel]

Glycerides (Mono-, Di-, Triglycerides)

8

63

5

6

TAG (containing C16:l/C18:l or C16:0/C18:2;

C00042

Glycerides (Mono-, Di-, Triglycerides)

8

63

5

6

TAG (C55H10006) (e.g. C16:0,C18:1,C18:2)

C00042

Glycerides (Mono-, Di-, Triglycerides)

8

63

5

6

TAG (C55H9606) or (C50H10006) (e.g. C16:0,C18:2,C18:3 or C16:0,C16:0,C18:2

C00042

Glycerides (Mono-, Di-, Triglycerides)

8

63

5

6

TAG (containing C18:1/C18:2)

C00042

Glycerides (Mono-, Di-, Triglycerides)

8

63

5

6

TAG (C55H9806) (e.g. C16:0,C18:2,C18:2)

C00042

Glycerides (Mono-, Di-, Triglycerides)

8

63

5

6

Unknown(28100099)

--

Unknown lipid

9

11

4

14

Urea

C00086

Amino acids derivates

9

11

4

14

Unknown(68100044)

--

Unknown lipid

10

61

10

10

TAG (containing C18:2/C18:3)

C00042

Glycerides (Mono-, Di-, Triglycerides)

10

61

10

10

Unknown(68100059)

--

Unknown lipid

10

61

10

10

TAG (C55H10006) (e.g. C16:0,C18:1,C18:2) 1

C00042

Glycerides (Mono-, Di-, Triglycerides)

10

61

10

10

Linoleic acid (C18:cis[9,12]2

C01595

Fatty acids

10

61

10

10

TAG (containing C18:2,C18:2]

C00042

Glycerides (Mono-, Di-, Triglycerides)

10

61

10

10

Ceramide (dl8:l/C24:0)

C00195

Sphingolipids

11

83

9

7

Palmitic acid (C16:0)

C00249

Fatty acids

11

83

9

7

Oleic add (Cl8:cis[9] 1)

C00712

Fatty acids

11

83

9

7

Stearic acid (C18:0)

C01530

Fatty acids

11

83

9

7

Glycerol, lipid fraction

C00116

Cholesterol and fatty alcohols

11

83

9

7

Ceramide (dl8:l/C24:0)

C00195

Sphingolipids

11

83

9

7

Eicosenoic acid (C20:cis[ll]l)

C16526

Fatty acids

11

83

9

7

Dodecanol

C02277

Cholesterol and fatty alcohols

11

83

9

7

Metanephrfne

C05588

Catecholamines and other monoamines

12

7

11

8

Ribonic acid

C01685

Carbohydrates and related

13

45

17

18

myo-lnositol

C00137

Carbohydrates and related

13

45

17

18

Unknown(68100045)

Unknown lipid

14

57

13

13

Unknown(58100165)

Unknown polar

14

57

13

13

Phosphatidylcholine (C16:0/C18:2)

C00157

Phospholipids

14

57

13

13

Leucine

C00123

Amino acids

15

50

7

5

Valine

C00183

Amino acids

15

50

7

5

Isoleucine

C00407

Amino acids

15

50

7

5

TAG#1

C00042

Glycerides (Mono-, Di-, Triglycerides)

16

89

15

15

TAG (containing C16:0/C16:1 or C14:0/C18:l

C00042

Glycerides (Mono-, Di-, Triglycerides)

16

89

15

15

Palmitoleic acid

C08362

Fatty acids

16

89

15

15

Myristic acid (C14:0)

C06424

Fatty acids

16

89

15

15

Pentadecanol

Cholesterol and fatty alcohols

16

89

15

15

lndole-3-propionic acic

Amino acids derivates

17

13

22

16

Arginine

C00062

Amino acids

17

13

22

16

Elaidic acid

C01712

Fatty acids

18

10

14

11

Ratio Glu_versus_Gln

--

--

18

10

14

11

O-Phospho-L-tyrosine

C06501

Amino acids derivates

19

9

34

26

Unknown(58100024)

--

Unknown polar

19

9

34

26

Unknown(38100389)

--

Unknown polar

20

6

19

19

Unknown(38100468)

--

Unknown polar

20

6

19

19

Dopamine

C03758

Catecholamines and other monoamines

20

6

19

19

Unknown(68100052)

--

Unknown lipid

32

8

33

30

Arachidonic acid (C20:cis-[5,8,ll,14]4)

C00219

Fatty acids

32

8

33

30

Phosphatidylcholine #8

C00157

Phospholipids

32

8

33

30

Cholic acid

C00695

Miscellaneous

44

5

25

17

lndole-3-acetic acid

C00954

Amino acids derivates

44

5

25

17

Cortisol

COO735

Hormones and related

65

3

40

28

Corticosterone

C02140

Hormones and related

65

3

40

28

Androstendion

C00280

Hormones and related

65

3

40

28

Threonic acid

C01620

Vitamins, cofactors and related

74

15

57

58

Glyceric acid

C00258

Miscellaneous

74

15

57

58

Unknown(68100002)

--

Unknown lipid

76

14

42

35

Lysophosphatidylcholine (16:0)

C04230

Phospholipids

76

14

42

35