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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

From: Metabolomic biosignature differentiates melancholic depressive patients from healthy controls

Metabolite Name KEGG Metabolite class Cluster rank
Gini Stability Fisher T-test
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