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)

GC POSITIVE ION MODE (Analysis AN000582)

Metabolite	Structure	F1	F2	F3	F4
Salicylic acid	ME121841	0.03	0.03	0.02	4.23
Glutamate	ME121789	0.27	0.38	0.32	3.17
L-Val-L-Leu	ME121776	0.22	0.25	0.26	3.48
Cyclohexanone	ME121858	0.11	0.08	2.73	0.03
Maltose	ME121870	0.22	1.73	0.60	0.58
Succinic acid	ME121799	0.45	0.56	0.45	2.66
Decosahexaenoic acid	ME121781	0.80	0.63	0.52	2.36
2-Piperidone, 3-amino	ME121802	0.69	0.64	0.58	2.28
Glutaric acid	ME121803	0.63	0.69	0.53	2.27
Malic acid	ME121800	0.46	0.57	0.72	2.23
Arachidonic acid	ME121780	0.47	0.63	0.61	2.29
Caproic acid	ME121784	0.52	0.58	0.59	2.39
Glycerol	ME121785	0.48	0.63	0.54	2.40
Oleamide	ME121834	1.66	1.43	0.92	0.29
Inositol	ME121820	0.72	1.05	1.25	0.60
Hydroxyglutaric acid	ME121825	0.96	1.14	1.25	0.40
Threonic acid	ME121801	0.87	1.17	1.31	0.29
4-(acetylamino)phenyl-Glucopyranosiduronic acid	ME121853	1.17	0.87	1.57	0.31
Cystine	ME121797	1.29	1.16	1.30	0.23
vitamin E	ME121808	1.38	1.07	1.39	0.22
pyruvic acid	ME121798	1.13	1.18	1.45	0.00
2-oxo-3-methylvaleric acid	ME121778	1.21	1.26	1.27	0.13
2-oxo-4-methylvaleric acid	ME121777	1.23	1.25	1.32	0.06
N-Acetyl-L-aspartic acid	ME121830	0.56	0.82	1.02	1.35
Erythrotetrofuranose	ME121822	0.72	0.92	0.85	1.42
Oleic acid	ME121854	0.69	0.94	0.85	1.39
Trehalose	ME121874	0.72	0.88	0.99	1.26
Glucose	ME121818	0.78	0.89	0.95	1.30
Glyceric acid	ME121814	0.73	0.89	0.96	1.30
2-Piperidinecarboxylic acid	ME121873	0.63	0.78	1.18	1.15
laurate	ME121865	0.75	0.92	1.04	1.12
1,4-Butanediamine	ME121861	1.19	0.89	0.84	1.37
1H-Indole-3-acetic acid	ME121846	1.20	0.88	0.94	1.24
1-stearoyl-rac-glycerol	ME121787	0.96	0.75	1.01	1.39
2-pyrrolidone-5-carboxylic acid	ME121824	1.02	0.85	0.95	1.32
Proline	ME121816	0.97	0.94	0.88	1.28
Isoleucine	ME121779	0.94	0.91	0.82	1.43
3-hydroxyoxyisovaleric acid	ME121827	0.99	0.87	0.87	1.41
Tyrosine	ME121792	1.00	0.89	0.88	1.36
Hydroxy, acetic acid	ME121805	0.96	0.91	0.87	1.35
Lysine	ME121793	0.96	0.92	0.86	1.35
Threonine	ME121791	1.01	0.87	0.80	1.50
Alanine	ME121790	0.88	0.85	0.90	1.42
Arabitol	ME121807	0.93	0.82	0.90	1.45
D-Gluconic acid	ME121823	0.97	0.82	0.87	1.49
Methyltyrosine	ME121844	1.02	0.90	0.69	1.62
11,14-Eicosadienoic acid	ME121813	0.92	0.73	0.87	1.65
(5-Amino-1H-tetraazol-1-yl)acetic acid	ME121810	0.86	0.76	0.90	1.56
N-Acetyl-L-Lysine	ME121833	0.74	0.84	0.86	1.52
3-Hydroxybutyric acid	ME121851	0.68	0.91	0.76	1.57
Octadecanoic acid	ME121848	0.76	0.87	0.77	1.57
glycerol phosphate	ME121783	0.69	0.81	0.81	1.67
2-Hydroxy-3-methylbutyric acid	ME121806	0.82	0.79	0.78	1.71
Aminomalonic acid	ME121804	0.79	0.78	0.85	1.63
2,3-Dihydroxybutanoic acid	ME121832	0.84	0.81	0.79	1.65
Xylitol	ME121849	0.79	0.84	0.79	1.62
2-deoxy-3,4,5-tris-O-(trimethylsilyl)pentonate	ME121819	0.44	0.71	0.72	2.00
Linolic acid	ME121782	0.47	0.81	0.71	1.86
Serine	ME121795	0.78	0.72	0.64	2.05
Hexadecanoic acid	ME121786	0.63	0.79	0.75	1.80
5-oxoproline	ME121796	0.69	0.75	0.79	1.79
Anthranilic acid	ME121821	0.68	0.78	0.76	1.78
Palmitelaidic acid	ME121829	0.61	0.75	0.70	1.93
Ethanolamine	ME121809	0.74	0.77	0.69	1.89
Phenylalanine	ME121788	0.76	0.73	0.71	1.91
Spirophosph-Glucopyranoside	ME121838	0.43	1.13	0.59	1.53
Tetradecanoic acid	ME121811	0.46	0.89	0.80	1.58
Elaidic acid	ME121815	1.35	0.74	0.92	1.46
4-aminobutyric acid	ME121845	1.62	0.99	0.79	1.22
Fructose	ME121857	1.57	0.82	0.95	1.26
4-Ketoglucose	ME121872	1.29	0.79	1.16	1.05
1-Monopalmitin	ME121876	0.90	0.91	1.05	1.09
Cyclohexyloxy	ME121842	0.93	0.97	1.04	1.00
N,N-Dimethylglycine	ME121862	0.88	0.97	1.02	1.04
2-hydroxybutyric acid	ME121863	1.00	1.00	1.02	0.98
glycol	ME121855	0.99	0.98	1.03	0.98
5-Deoxypyridoxal	ME121835	0.96	0.98	1.01	1.02
Phosphate	ME121869	0.99	0.99	1.00	1.01
3-hydroxypyridine	ME121843	1.02	1.01	0.97	1.03
cytosine	ME121840	1.01	1.02	0.97	1.01
thymine	ME121864	1.00	1.03	0.96	1.01
2-oxo-3-methylbutanoate	ME121860	1.05	1.00	0.99	1.00
Phthalic acid	ME121875	1.08	1.02	0.97	1.00
Citric acid	ME121866	1.04	0.91	1.01	1.11
Myo-Inositol, phosphate	ME121852	0.98	0.94	1.02	1.06
Glucopyranose	ME121850	0.82	1.01	1.17	0.76
Asparagine	ME121794	1.01	1.05	1.15	0.69
Cholesterol	ME121812	0.98	0.97	1.15	0.82
L-2-aminobutyric acid	ME121836	1.11	1.05	1.05	0.82
Mannonic acid, lactone	ME121828	1.14	1.04	1.05	0.82
3-hydroxyisobutyric acid	ME121856	1.09	1.00	1.05	0.91
Decanoic acid	ME121859	1.03	1.00	1.06	0.89
Creatinine	ME121839	1.15	1.05	1.14	0.68
Methionine	ME121817	1.16	1.12	1.05	0.71
Cadaverine	ME121831	1.23	1.22	0.89	0.76
Nicotinic acid	ME121826	1.20	1.11	0.80	1.08
1-Monooleoylglycerol	ME121837	0.52	0.81	1.78	0.21
Aminoadipic acid	ME121867	0.61	0.93	1.22	0.86
6-hydroxy-2-aminohexanoic acid	ME121847	0.43	0.78	1.31	0.97
3,6-Dioxa-2,7-disilaoctane, 2,2,4,7,7-pentamethyl-	ME121871	0.38	0.80	1.39	0.85
4-Hydroxyphenyllactic acid	ME121868	0.35	0.84	1.36	0.84

Factors:

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

Data matrix