Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for GC/MS and LC/MS metabolomics profiling for breast cancer serum data and control serum data (Study ST000356)

Reversed phase (Analysis AN000583)

Metabolite	Structure	F1	F2	F3	F4
Glycocholic acid	ME121933	3.80	0.85	1.00	0.70
1,11-Undecanedicarboxylic acid	ME121993	0.05	0.05	0.09	3.55
4-Hydroxybenzoic acid	ME121923	0.15	0.15	0.18	3.78
2-Aminobutyric acid	ME121892	0.21	0.36	0.35	3.14
Ribothymidine	ME121983	0.28	0.33	0.40	3.14
Methionine sulfoxide	ME121884	0.26	0.19	0.30	3.27
6-Hydroxynicotinic acid	ME121925	0.29	0.30	0.33	3.28
Gluconate	ME121936	0.25	0.30	0.35	3.26
20-Carboxyleukotriene B4	ME121971	0.42	0.18	0.25	2.62
3-Indolebutyric acid	ME121979	0.55	0.48	0.47	2.73
Sphingosine	ME122013	0.34	0.41	0.45	2.83
Methylmalonic acid	ME121886	0.42	0.47	0.45	2.80
5-Amino-6-ribitylamino uracil	ME121970	0.33	0.47	0.48	2.78
choline	ME121965	0.37	0.46	0.47	2.80
Biflorin	ME121900	NA	0.01	0.22	1.15
3b,16a-Dihydroxyandrostenone sulfate	ME121909	0.67	0.95	0.75	1.53
Benzaldehyde	ME121976	0.81	0.87	0.86	1.46
Glycine	ME121885	0.79	0.84	0.84	1.54
Norepinephrine sulfate	ME121974	0.74	0.82	0.87	1.53
Cytidine	ME122012	0.50	0.74	0.79	1.82
Leucine	ME122047	0.77	0.78	0.73	1.81
2-Furoylglycine	ME121972	0.74	0.78	0.76	1.76
3-Pyridinebutanoic acid	ME121898	0.73	0.76	0.77	1.79
Glutamylphenylalanine	ME121963	0.61	0.76	0.83	1.72
Trimethylamine	ME121966	0.69	0.79	0.86	1.61
N-Acetylneuraminic acid	ME121935	0.54	0.67	0.71	2.06
Arginine	ME121893	0.64	0.61	0.62	2.27
Aspartic acid	ME121883	0.44	0.60	0.59	2.37
Dimethylbenzimidazole	ME121902	0.56	0.58	0.60	2.37
Dihydrothymine	ME121928	0.52	1.12	1.42	0.25
Dimethyl sulfone	ME122024	0.23	1.07	1.53	0.24
LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z))	ME122034	1.90	0.81	1.03	1.08
3-Pyridylacetic acid	ME122035	0.53	1.07	0.95	1.06
Hypoxanthine	ME121948	0.64	1.00	0.96	1.13
Arabinose	ME121920	0.57	0.96	0.93	1.26
Estrone sulfate	ME122000	0.61	1.00	0.84	1.31
Cysteinylglycine	ME121931	0.71	0.84	1.06	1.22
L-Rhamnose	ME121911	0.72	0.95	0.95	1.21
N-Acetylgalactosamine 4-sulphate	ME121917	0.71	0.91	0.97	1.25
Hydrogen sulfite	ME121953	1.32	1.06	0.92	0.96
p-Cresol	ME121952	1.31	1.06	0.91	0.99
3-Furoic acid	ME121955	1.15	0.91	1.00	1.11
Thiamine	ME121951	1.18	0.97	0.98	1.04
Dimethyl sulfoxide	ME121996	0.95	1.02	1.08	0.85
2,4-Dichlorophenol	ME121997	0.98	1.04	1.07	0.84
B-Sulfinyl pyruvate	ME122004	1.00	1.02	1.08	0.85
Estradiol-17beta 3-sulfate	ME121995	1.02	1.03	1.09	0.81
Histidylproline diketopiperazine	ME122010	1.03	1.06	1.06	0.80
Trimethylamine N-Oxide	ME122044	0.97	1.00	1.15	0.77
2-Hydroxyethanesulfonate	ME121927	0.94	1.04	1.10	0.79
Kynurenine	ME122019	0.88	1.04	1.09	0.82
Guanidinosuccinic acid	ME122039	1.09	0.97	1.01	1.02
Cortisol	ME122038	1.08	0.94	1.08	0.96
Alpha-N-Phenylacetyl-L-glutamine	ME122041	1.07	0.99	1.04	0.95
phospholic choline	ME121904	1.06	0.99	1.04	0.95
creatinine	ME122043	0.99	1.00	1.02	0.97
Phenylglyoxylic acid	ME122020	1.02	0.99	1.08	0.89
4-Hydroxybutyric acid	ME121930	0.99	1.02	1.04	0.90
D-Alanyl-D-alanine	ME121914	0.99	1.01	1.04	0.92
Tyramine-O-sulfate	ME121921	1.03	1.01	1.04	0.92
4-hydroxy-proline	ME121949	1.04	1.03	1.02	0.91
Mannitol 1-phosphate	ME122027	1.03	1.04	1.01	0.92
5-Acetylamino-6-formylamino-3-methyluracil	ME121926	1.08	1.02	1.04	0.88
Acetylcarnitine	ME122029	1.03	1.04	1.04	0.87
Isovalerylsarcosine	ME121945	0.91	1.05	0.95	1.00
Pregnenolone sulfate	ME121940	0.95	1.05	0.94	1.01
2-Hydroxy-2-methylbutyric acid	ME122005	0.97	1.08	1.01	0.86
2-cholo-phenylalanine	ME122045	0.95	1.09	0.96	0.93
Histidine	ME122042	0.94	1.04	1.01	0.93
3,3^,4^5-Tetrahydroxystilbene	ME121944	0.73	1.12	0.99	0.86
Myoinositol	ME122037	0.81	1.15	0.95	0.87
Androstenedione	ME122040	0.75	1.02	1.06	0.93
L-glycyl-L-hydroxyproline	ME121932	0.87	1.05	1.03	0.91
D-Glucuronic acid	ME121947	0.87	0.99	1.07	0.93
Urea	ME121999	0.87	1.01	1.08	0.88
2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate	ME121910	0.83	0.89	0.90	1.36
Indoxyl	ME122001	0.83	0.88	0.90	1.37
Ecgonine	ME122028	0.84	0.87	0.98	1.27
Suberic acid	ME121881	0.87	0.90	0.94	1.28
Valine	ME121877	1.00	0.92	0.96	1.18
Mannitol	ME121913	1.01	0.89	0.96	1.23
Propionic acid	ME121919	1.02	0.89	0.95	1.24
Homoserine	ME121890	1.01	0.86	0.91	1.35
Dihydrouracil	ME121981	0.96	0.90	0.91	1.30
Glutathione	ME121889	0.94	0.89	0.94	1.28
Sebacic acid	ME121922	0.86	0.87	1.06	1.15
Acetylglycine	ME121943	0.84	1.05	0.92	1.08
dUMP	ME121950	0.84	0.96	1.05	1.01
uracil	ME122036	0.84	0.96	1.05	1.03
N-Formyl-L-methionine	ME122033	0.88	1.00	0.98	1.05
Pseudouridine	ME122021	0.89	0.99	1.00	1.05
Lactic acid	ME121934	0.85	0.96	1.00	1.08
Mannose	ME121878	0.82	0.99	1.00	1.05
Sorbose	ME121879	0.82	0.99	1.00	1.05
L-arginine	ME121964	1.01	0.98	0.97	1.07
uric acid	ME121938	1.01	0.97	0.98	1.07
Indoxyl sulfate	ME121942	1.00	0.95	0.99	1.09
Beta-alanine	ME121915	0.98	0.97	0.98	1.08
Betaine	ME122008	0.98	0.96	0.99	1.07
Heptadecanoic acid	ME122046	1.02	0.97	1.02	1.02
Indoleacrylic acid	ME122025	0.99	1.00	0.98	1.03
Tryptophan	ME122026	0.99	1.00	0.99	1.03
Proline	ME121929	0.92	0.93	1.00	1.12
Glycolic acid	ME121937	0.94	0.96	1.00	1.08
Leucinic acid	ME121946	0.94	0.97	1.01	1.05
Citrulline	ME121912	0.90	0.94	0.95	1.19
Dimethylallylpyrophosphate	ME121916	0.86	0.97	0.91	1.22
Phenylpropionylglycine	ME121939	0.86	0.98	0.90	1.21
Isohomovanillic acid	ME121924	0.99	1.02	0.88	1.14
Indole	ME121908	0.96	0.99	0.94	1.12
Nicotinic acid mononucleotide	ME121941	0.96	0.96	0.95	1.14
Glutarylglycine	ME122030	0.94	0.96	0.94	1.17
Ornithine	ME121918	0.94	0.97	0.94	1.15
Dimethyltryptamine	ME122023	1.39	0.96	1.14	0.78
LysoPC(16:1(9Z))	ME122032	1.40	1.04	1.01	0.85
LysoPC(16:0)	ME122003	1.46	1.19	0.97	0.66
Riboflavin	ME121998	1.41	1.07	1.12	0.61
Dodecanoylcarnitine	ME122011	1.29	1.18	1.01	0.64
cis-5-Tetradecenoylcarnitine	ME122006	1.23	1.18	1.02	0.63
Progesterone	ME122007	1.23	1.17	1.04	0.62
3-Methylglutaconic acid	ME121984	1.19	1.18	1.08	0.55
N-Glycolylneuraminic acid	ME121992	1.21	1.11	1.12	0.61
5^-Phosphoribosyl-N-formylglycinamide	ME121905	1.10	1.17	1.24	0.34
4-methyl-2-oxovaleric acid	ME121895	1.15	1.16	1.18	0.43
Glutamine	ME121882	1.10	1.13	1.23	0.42
Tetrahydroneopterin	ME121982	1.22	1.08	1.21	0.52
Succinic acid semialdehyde	ME121961	1.10	1.13	1.15	0.53
Carnitine	ME121957	1.10	1.13	1.18	0.51
Delta-hydroxylysine	ME121967	1.10	1.13	1.18	0.50
1-Methylxanthine	ME121901	1.10	1.11	1.14	0.59
Galactose	ME121980	1.11	1.13	1.09	0.61
Succinyladenosine	ME121962	1.10	1.14	1.10	0.59
Sertraline	ME121903	0.94	1.11	1.25	0.46
Taurine	ME121887	0.91	1.10	1.25	0.49
Methylguanidine	ME121990	1.01	1.08	1.19	0.58
Se-Methylselenocysteine	ME121888	0.91	1.07	1.19	0.61
DL-2-Aminooctanoic acid	ME122014	0.96	1.20	0.98	0.72
2,8-Dihydroxyadenine	ME121907	0.95	1.12	1.08	0.69
L(-)-Sorbose	ME121994	1.05	1.08	1.07	0.74
2-Deoxyribonic acid	ME121985	1.04	1.10	1.11	0.66
Quinone	ME121991	1.09	1.08	1.11	0.69
Homocysteic acid	ME122018	0.82	0.87	1.41	0.63
Pipecolic acid	ME122009	0.84	1.00	1.23	0.68
Pyrrolidonecarboxylic acid	ME122017	0.82	0.94	1.30	0.67
N1-Methyl-4-pyridone-3-carboxamide	ME122022	1.04	0.90	1.27	0.74
Butyrylcarnitine	ME121987	1.02	0.96	1.25	0.67
Traumatic acid	ME122016	1.08	0.96	1.21	0.73
N-a-Acetyl-L-arginine	ME122031	1.02	0.87	1.15	0.98
2-Phenylacetamide	ME121956	1.07	0.83	1.25	0.87
Hippuric acid	ME121954	1.06	0.82	1.26	0.88
3,4,5-Trimethoxycinnamic acid	ME121989	1.31	1.34	1.08	0.27
Proline betaine	ME121988	1.15	1.36	1.11	0.23
Coproporphyrin	ME121977	1.06	1.19	1.42	0.04
5-Methyldeoxycytidine	ME121906	1.18	1.15	1.36	0.19
Monoisobutyl phthalic acid	ME122015	1.12	1.11	1.35	0.27
L-beta-aspartyl-L-phenylalanine	ME121894	1.05	1.28	1.28	0.11
-Ketoglutaric acid	ME121891	1.03	1.18	1.32	0.21
Mevalonolactone	ME121899	1.16	1.22	1.27	0.21
Norophthalmic acid	ME121975	1.10	1.22	1.26	0.18
Allyl isothiocyanate	ME121969	1.25	1.27	1.21	0.20
Methylnoradrenaline	ME121973	1.22	1.22	1.22	0.26
Bilirubin	ME121978	1.23	1.25	1.23	0.05
Methylacetoacetic acid	ME121897	1.34	1.23	1.30	0.12
But-2-enoic acid	ME121880	1.25	1.24	1.29	0.13
Mesaconic acid	ME121896	1.28	1.24	1.31	0.08
7b-Hydroxydehydroepiandrosterone	ME121986	1.84	1.08	1.26	0.31
Decanoylcarnitine	ME121959	1.87	1.22	1.09	0.35
Octanoylcarnitine	ME121960	2.00	1.18	1.12	0.34
Indole-5,6-quinone	ME121968	1.42	1.17	1.19	0.36
Hexanoylcarnitine	ME121958	1.62	1.12	1.15	0.46
Testosterone	ME122002	1.67	1.07	1.25	0.38

Factors:

F1	Diagnosis:breast cancer \| stage:-
F2	Diagnosis:breast cancer \| stage:2
F3	Diagnosis:breast cancer \| stage:3
F4	Diagnosis:control \| stage:-

Data matrix