Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for GC/MS and LC/MS metabolomics profiling for breast cancer plasma data and control plasma data (Study ST000355)

GC POSITIVE ION MODE (Analysis AN000580)

Metabolite	Structure	F1	F2	F3	F4	F5
Glutamate	ME121555	0.36	0.33	0.31	0.52	2.17
Glycerolphosphate	ME121554	0.35	0.29	0.33	0.34	2.24
3,6-Dioxa-2,7-disilaoctane, 2,2,4,7,7-pentamethyl-	ME121669	0.94	0.66	0.87	0.50	1.47
Succinate	ME121568	0.93	0.72	0.89	0.72	1.35
Lactate	ME121559	0.66	0.81	0.79	0.89	1.38
a-ketoglutarate	ME121561	0.62	0.59	0.59	0.77	1.68
5-Oxoproline	ME121551	0.69	0.65	0.66	0.82	1.56
Arachidonic acid	ME121556	0.78	0.69	0.67	0.74	1.54
Aspartate	ME121553	0.41	0.87	0.43	0.54	1.72
Benzoic acid	ME121584	0.65	0.52	0.55	0.51	1.82
Mannitol	ME121621	0.71	1.42	1.39	1.20	0.50
sarcosine	ME121643	1.68	1.02	0.97	1.39	0.72
D-Fructose	ME121594	0.87	0.74	1.54	0.71	0.95
3-Hydroxybutyric acid	ME121612	1.18	0.80	0.71	1.05	1.25
Palmitoleic acid	ME121585	1.06	0.69	0.58	1.15	1.39
1H-Indole-3-acetic acid	ME121607	0.74	0.79	0.85	1.40	1.17
3-hydroxyoxyisovaleric acid	ME121575	0.67	0.79	0.89	1.48	1.14
Myristic acid	ME121641	0.94	0.80	0.74	1.64	1.11
d-Xylose	ME121619	0.99	0.77	0.87	1.38	1.11
Olic acid	ME121654	1.00	0.91	0.67	1.47	1.12
Glycerol	ME121625	0.91	0.90	0.79	1.35	1.11
9,12-Octadecadienoic acid (Z,Z)-	ME121645	0.93	0.87	0.68	1.38	1.19
Hexadecanoic acid	ME121601	0.87	0.82	0.73	1.31	1.22
L-Ornithine	ME121656	1.10	1.13	0.93	1.19	0.87
2,4-bishydroxybutanoic acid	ME121576	1.21	0.88	0.96	1.31	0.96
3,4-bishydroxybutanoic acid	ME121613	1.22	0.87	0.85	1.41	0.99
2-amino-6-methylaminohexanoic acid	ME121616	0.77	0.93	1.16	1.45	0.87
Methylcysteine	ME121618	0.89	0.94	1.09	1.30	0.91
Octanoic acid	ME121580	1.01	0.85	1.13	1.26	0.93
2-Piperidinecarboxylic acid	ME121640	1.08	0.75	1.27	1.54	0.81
Decanoic acid	ME121597	1.01	0.86	1.09	1.51	0.88
Ribitol	ME121650	1.04	0.89	1.01	1.69	0.85
Hypotaurine	ME121550	1.25	1.37	1.40	1.22	0.39
Cholesterol	ME121581	1.30	1.06	1.08	0.99	0.84
Cadaverine	ME121634	1.14	1.04	1.12	1.15	0.82
Glyoxylic acid	ME121558	1.18	1.10	1.25	1.14	0.70
N-Acetylneuraminic acid	ME121564	1.12	1.08	1.25	1.01	0.76
Pyruvate	ME121562	0.96	1.23	1.22	1.23	0.65
Asparagine	ME121549	1.14	1.27	1.31	1.24	0.53
Cysteine	ME121552	1.22	1.22	1.18	1.15	0.65
Cystine	ME121557	1.26	1.18	1.24	1.22	0.61
Arabinofuranose	ME121603	0.76	1.32	1.12	0.79	0.84
D-Glucuronic acid	ME121671	0.79	0.68	1.21	0.95	1.15
Elaidic acid	ME121676	0.74	0.63	1.10	1.10	1.21
L-Threonic acid	ME121620	1.44	0.86	1.02	1.00	0.97
N-acetyl-glycine	ME121600	1.38	0.87	0.87	0.86	1.11
Oxanilic acid	ME121596	1.26	0.96	0.88	0.79	1.10
N-formyl-glycine	ME121644	0.64	0.98	1.09	0.84	1.10
3-amino-2-Piperidone	ME121567	0.85	0.97	0.99	0.63	1.17
Myristoleic acid	ME121569	0.85	1.01	1.00	0.61	1.15
d-Galactose	ME121590	1.08	1.09	1.20	0.64	0.91
Glucopyranose	ME121622	0.95	1.02	1.20	0.76	0.95
Picolinic acid	ME121578	1.14	0.79	1.14	0.78	1.08
Pyrrole-2-carboxylic acid	ME121577	1.08	0.77	1.17	0.90	1.06
L-Homoserine	ME121647	0.76	0.85	0.98	1.13	1.13
Caproic acid	ME121572	0.85	0.91	0.94	0.83	1.18
Threonine	ME121587	0.82	0.92	0.89	0.92	1.18
Isoleucine	ME121560	0.80	0.87	0.92	0.93	1.21
Malate	ME121563	0.80	0.87	0.96	0.96	1.17
Octadecanoic acid	ME121570	0.94	0.86	0.83	1.04	1.20
Nonanoic acid	ME121615	0.93	0.89	0.89	0.92	1.18
Threitol	ME121593	0.96	0.86	0.97	0.99	1.13
Glycine	ME121589	1.07	0.92	0.82	1.05	1.13
Nicotinic acid	ME121582	1.01	1.02	0.83	1.06	1.07
Uric acid	ME121571	0.93	0.95	0.87	1.09	1.11
Urea	ME121604	1.14	1.00	0.97	1.11	0.95
Pseudo uridine	ME121565	0.97	0.89	0.99	1.17	1.03
3-hydroxypyridine	ME121610	1.03	0.95	0.94	1.05	1.04
Maleimide	ME121661	1.00	0.94	1.02	1.13	0.99
N,N-Dimethyl-2-isopropoxyethylamine	ME121667	1.05	0.98	1.01	1.09	0.97
Hydroxycarbamic acid	ME121657	1.04	0.93	1.01	0.79	1.09
Oxalic acid	ME121651	1.10	0.99	0.99	0.84	1.03
3, 4 dehydroproline	ME121624	1.16	0.99	1.00	0.81	1.02
4-Deoxypyridoxine	ME121633	1.14	0.98	0.99	0.81	1.04
Anthranilic acid	ME121648	1.13	0.98	0.98	0.82	1.04
Beta-alanine	ME121649	1.13	1.03	0.89	0.96	1.03
Aminomalonic acid	ME121623	1.19	0.90	0.93	0.95	1.07
glycol	ME121583	1.11	0.95	0.95	0.98	1.05
3-Phosphoglyceric acid, TMS	ME121599	1.22	0.98	1.01	0.94	0.97
á-Amino isobutyric acid	ME121670	1.23	1.00	1.03	0.92	0.95
2,3-Dihydroxybutanoic acid	ME121666	1.16	0.98	1.00	0.92	1.00
Sorbose	ME121595	1.15	1.02	0.98	0.90	0.99
Citric acid	ME121602	1.19	0.95	1.10	0.99	0.93
Myo-Inositol	ME121638	1.14	0.97	1.10	1.02	0.91
N-Acetyl glucosamine	ME121592	1.08	0.97	1.05	0.97	0.98
Glyceric acid, TMS	ME121574	1.15	0.91	1.07	0.88	1.01
Inositol	ME121630	1.11	0.91	1.10	0.94	0.98
Ornithine	ME121609	0.90	0.97	1.19	1.04	0.92
à-Aminoadipic acid	ME121627	0.77	0.95	1.17	1.01	0.98
Gluticol	ME121655	0.81	0.94	1.12	1.00	1.02
5-Hydroxy-tryptophan	ME121566	1.07	0.96	1.19	0.91	0.92
2-oxo-4-methylvaleric acid	ME121588	0.98	1.11	1.14	0.88	0.89
3-methyl-2-oxo-butanoic acid	ME121598	0.98	1.07	1.15	0.96	0.88
Galactonic acid	ME121631	1.01	1.02	1.18	0.96	0.89
2,3^-Dipyridyl	ME121605	0.93	0.89	1.10	0.88	1.06
Alanine	ME121658	0.85	0.95	1.07	0.90	1.06
Parabanic acid	ME121573	0.82	0.96	1.09	0.81	1.07
6-deoxy-mannose	ME121663	0.85	1.12	1.10	0.87	0.93
D-Ribofuranose	ME121653	0.91	1.13	1.09	0.88	0.92
Proline	ME121632	0.84	1.01	1.06	0.95	1.01
L-Lysine	ME121626	0.86	1.11	1.01	0.92	0.98
L-methionine	ME121579	0.87	1.05	1.03	0.91	1.01
Alloisoleucine	ME121637	0.86	1.07	1.02	0.92	1.00
L-Leucine	ME121673	0.88	1.06	1.01	0.93	1.01
à-Hydroxyisobutyric acid	ME121672	0.88	1.06	1.05	0.96	0.97
2-oxo-3-methyl-pentanoic acid	ME121617	0.91	1.05	1.09	0.92	0.96
Erythrose	ME121635	0.91	1.05	1.07	0.92	0.97
Creatine	ME121675	0.99	1.10	1.02	0.83	0.98
Xylitol	ME121611	1.01	1.00	1.05	0.87	1.01
2-methyl-butyric acid	ME121591	0.94	1.06	0.99	0.88	1.01
L-Tryptophan	ME121664	0.97	1.03	1.00	0.88	1.02
Phenylalanine	ME121606	0.91	0.99	0.99	0.91	1.06
Serine	ME121629	0.91	0.98	0.95	0.95	1.08
2-aminobutyric acid	ME121586	0.99	1.04	1.05	1.01	0.94
Dodecanoic acid	ME121665	0.92	0.97	1.01	1.01	1.03
L-Tyrosine	ME121659	0.93	1.01	1.00	0.99	1.01
3-Aminosalicylic acid, TMS	ME121662	1.02	1.03	0.98	0.98	1.00
Glyceraldehyde	ME121636	1.01	1.03	0.96	1.00	1.00
1,2-dimethylpropanol	ME121660	0.99	0.99	1.02	1.01	1.00
2-hydroxypyridine	ME121652	1.00	0.99	1.00	0.99	1.01
2-Butenedioic acid	ME121608	1.02	0.96	1.04	0.93	1.02
cis-3-Hexenyllactate	ME121614	0.99	0.98	0.99	0.94	1.04
Cyclohexyloxy	ME121674	0.98	0.99	1.01	0.93	1.03
1-hydroxy-1-cyclohexen	ME121668	0.98	1.00	1.02	0.95	1.01
Cyclohexanone	ME121646	0.96	1.00	1.03	0.92	1.02
Nicotine	ME121639	1.00	1.02	0.99	0.94	1.01
2,2^-Bipyridine	ME121628	1.02	0.99	0.98	0.95	1.03
Heneicosanoic acid	ME121642	1.04	1.00	0.99	0.95	1.01

Factors:

F1	Diagnosis:Breast cancer \| Stage:1
F2	Diagnosis:Breast cancer \| Stage:2
F3	Diagnosis:Breast cancer \| Stage:3
F4	Diagnosis:Breast cancer \| Stage:4
F5	Diagnosis:Control \| Stage:-

Data matrix