Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for Metabolomic Markers of Dietary Patterns in the Costa Rica Study (Study ST000992)

C18 HRMS POSITIVE ION MODE (Analysis AN001619)

Metabolite	Structure	F1	F2	F3	F4	F5	F6
ACETAMINOPHEN (TN TYLENOL) (M+Na)+	ME248004	3.24	1.75	0.48	0.02	2.89	NA
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+H)+	ME248051	NA	-0.10	-0.20	NA	-0.26	NA
DODECENOYLCARNITINE (*) II M+	ME248016	0.79	0.71	1.02	0.94	1.42	3.16
TETRADECENOYLCARNITINE (*) M+	ME248058	2.00	0.69	0.68	0.71	1.58	3.22
TRIMETHYLAMINE (M+H)+	ME248063	1.03	1.56	0.91	0.82	2.46	1.21
HIPPURATE (M+H)+	ME248029	0.95	0.54	0.94	1.26	1.98	1.50
CAFFEINE (M+H)+	ME248009	0.92	1.58	1.02	0.57	1.07	2.11
THEOBROMINE (M+H)+	ME248059	0.85	0.98	0.99	0.90	1.64	2.01
1-METHYLXANTHINE (M+Na)+	ME247996	0.71	1.17	0.99	1.11	1.27	1.95
THEOPHYLLINE (M+Na)+	ME248061	0.92	0.97	1.01	0.89	1.10	2.09
ERYTHRITOL (M+Na)+	ME248021	0.93	0.83	1.19	NA	NA	0.64
SARCOSINE (M+H)+	ME248055	1.32	1.15	0.86	0.93	NA	NA
3-HYDROXYLAUROYLCARNITINE (*) (M+H)+	ME248001	0.66	0.76	1.03	NA	1.27	NA
EDTA (M+Na)+	ME248017	1.16	0.15	1.00	0.56	2.19	NA
URSODIOL (M+Na)+	ME248069	1.21	0.49	1.00	0.63	1.79	0.64
3BETA-HYDROXYANDROST-5-EN-17-ONE (M+Na)+	ME248000	NA	NA	0.99	1.05	0.96	0.94
DECANOYLCARNITINE (*) (M+H)+	ME248013	0.16	0.10	1.48	0.40	0.18	0.13
GLYCOCHOLATE (M+H)+	ME248027	0.83	0.21	1.10	1.18	0.32	0.28
16:0 LYSO PC (M+H)+	ME247992	0.66	0.47	1.15	1.06	0.67	0.40
16:0 LYSO PC (M+Na)+	ME247993	0.42	0.32	1.27	0.97	0.46	0.28
INDOLE-3-ACETATE (M+H)+	ME248031	0.85	1.79	0.93	1.25	1.06	1.12
PIPECOLATE (M+H)+	ME248052	0.45	2.17	1.03	1.38	0.71	0.87
GLUTAMATE (M+H)+[-H2O]	ME248023	1.96	1.21	0.74	0.98	0.69	1.00
THEOPHYLLINE (M+H)+	ME248060	0.47	1.06	1.10	1.36	0.71	0.67
1-OLEOYL-RAC-GLYCEROL (M+Na)+	ME247997	0.84	1.08	1.05	1.22	0.38	0.42
GLYCOCHENODEOXYCHOLATE (M+H)+[-H2O]	ME248025	0.94	1.11	0.98	1.31	0.53	0.88
GLYCOCHENODEOXYCHOLATE (M+Na)+	ME248026	0.83	0.89	1.04	1.27	0.55	0.67
AZELAIC ACID (M+Na)+	ME248005	0.93	0.74	0.95	1.53	0.80	0.90
CORTISONE (M+H)+	ME248012	0.88	0.72	0.94	1.64	0.87	0.70
1,3-DIELAIDIN (M+Na)+	ME247991	0.93	1.20	0.92	1.53	0.79	0.55
OCTENOYLCARNITINE (*) M+	ME248048	1.14	1.30	0.85	1.47	0.77	1.00
ELAIDIC ACID (M+Na)+	ME248019	1.22	0.56	1.04	0.61	0.93	1.27
DEOXYCHOLIC ACID (M+Na)+	ME248015	1.34	0.56	1.01	0.58	1.12	0.71
N-ACETYL-DL-SERINE (M+H)+[-H2O]	ME248045	1.28	0.65	0.95	1.06	1.01	0.56
DECENOYLCARNITINE (*) (M+H)+	ME248014	0.86	0.85	1.13	0.68	0.86	0.60
GLYCOCHENODEOXYCHOLATE (M+H)+	ME248024	0.90	0.81	1.09	0.96	0.58	0.77
SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+	ME248056	0.95	0.95	1.08	0.85	0.53	0.95
CORTISOL (M+H)+	ME248011	1.02	0.98	0.98	0.99	1.38	0.61
OCTANOYLCARNITINE (*) (M+H)+	ME248047	0.89	0.66	1.06	0.90	1.19	0.84
HEXANOYLCARNITINE (*) M+	ME248028	1.01	0.72	1.00	0.97	1.43	0.76
N6-(DELTA2-ISOPENTENYL)-ADENINE (M+Na)+	ME248044	1.04	0.66	1.04	0.79	1.34	0.80
OLEIC ACID (M+Na)+	ME248049	0.89	1.19	0.99	1.01	1.39	1.26
ISOVALERYLCARNITINE (*) (M+H)+	ME248035	0.73	0.73	1.06	1.05	1.41	0.96
TRYPTOPHAN (M+H)+	ME248064	0.88	0.84	1.02	0.97	1.42	1.09
TRYPTOPHAN (M+Na)+	ME248065	0.87	0.86	1.02	0.96	1.52	1.16
1-METHYLXANTHINE (M+H)+	ME247995	0.88	1.01	1.02	0.92	1.46	1.04
ISOLEUCINE (M+H)+	ME248034	0.87	0.96	1.04	0.92	1.27	1.10
VALINE (M+H)+	ME248070	0.82	0.94	1.04	0.97	1.33	0.97
KYNURENINE (M+Na)+	ME248036	0.84	0.94	1.03	0.90	1.58	0.80
TYROSINE (M+H)+	ME248066	0.97	1.18	1.00	0.85	1.44	0.95
3-METHOXYTYROSINE (M+H)+	ME248002	1.16	1.21	0.98	0.88	0.96	0.59
CARNITINE (M+H)+	ME248010	1.09	1.26	1.00	0.83	0.92	0.94
BILIVERDIN (M+H)+	ME248006	0.93	0.95	1.07	0.79	0.96	1.25
N(PAI)-METHYL-L-HISTIDINE (M+H)+	ME248043	1.10	0.89	0.93	1.26	0.84	0.98
1-METHYLADENOSINE (M+H)+	ME247994	1.07	0.71	1.03	0.91	0.90	0.78
STEAROYLCARNITINE (*) (M+H)+	ME248057	1.00	0.75	1.00	1.10	0.91	0.74
N-ACETYL-L-ALANINE (M+Na)+	ME248046	0.99	0.93	1.04	0.89	0.86	0.84
ORNITHINE (M+H)+	ME248050	1.00	1.01	1.01	0.97	0.98	0.69
5-AMINOPENTANOATE (M+H)+	ME248003	0.82	1.01	1.09	0.77	1.15	0.93
BIS(2-ETHYLHEXYL)PHTHALATE (M+H)+	ME248007	1.04	1.14	0.95	1.17	0.96	0.86
LYSINE (M+H)+	ME248041	1.00	1.14	0.99	0.99	1.09	0.87
HYPOXANTHINE (M+H)+	ME248030	0.88	1.02	1.04	1.02	1.13	0.79
URATE (M+H)+	ME248068	0.83	1.07	1.04	1.01	1.14	0.81
PROGESTERONE (M+H)+	ME248053	1.07	0.98	0.98	0.93	1.21	1.23
THYROXINE (M+H)+	ME248062	1.02	0.85	1.02	0.95	0.90	1.10
ELAIDIC ACID (M+H)+	ME248018	1.13	0.97	0.97	0.92	1.11	0.98
EPIBRASSINOLIDE [ISTD] (M+H)+	ME248020	0.97	0.91	1.00	1.01	1.15	0.98
GIBBERELLIC ACID [ISTD] (M+Na)+	ME248022	0.95	0.94	1.01	1.02	1.05	1.05
L-TRYPTOPHAN-15N2 [ISTD] (M+H)+	ME248040	0.96	0.94	1.01	1.02	1.06	0.99
ZEATIN [ISTD] (M+H)+	ME248071	0.97	0.96	1.01	1.01	1.04	0.98
ISO-BUTYRYLCARNITINE (*) (M+H)+	ME248033	0.85	1.08	1.03	0.90	1.73	0.48
PROPIONYLCARNITINE (*) (M+H)+	ME248054	0.66	0.59	1.07	1.06	1.80	0.44
LEUKOTRIENE B4 (M+H)+[-H2O]	ME248038	0.38	0.90	1.06	1.24	1.29	NA
2-METHYLPROPANAL OXIME (M+H)+[-H2O]	ME247998	0.91	0.82	1.00	1.23	1.23	NA
METHIONINE (M+H)+	ME248042	0.97	0.91	0.97	1.05	1.55	NA
TYROSINE (M+Na)+	ME248067	0.83	1.06	1.03	0.95	1.57	NA
INOSINE (M+Na)+	ME248032	1.39	0.88	1.00	0.58	0.81	0.25
3-AMINOISOBUTANOATE (M+H)+[-H2O]	ME247999	1.14	0.58	1.05	0.65	0.75	NA
L-HISTIDINE (M+H)+	ME248039	0.98	0.68	1.16	0.64	0.90	0.07
BUTYRYLCARNITINE (*) (M+H)+	ME248008	1.08	1.41	0.98	0.84	1.30	0.23
L-ARGININE (M+H)+	ME248037	1.02	1.39	1.01	0.92	0.71	NA

Factors:

F1	Gender:Female \| Metabolic syndrome:No \| Smoker:No
F2	Gender:Female \| Metabolic syndrome:Yes \| Smoker:No
F3	Gender:Male \| Metabolic syndrome:No \| Smoker:No
F4	Gender:Male \| Metabolic syndrome:No \| Smoker:Yes
F5	Gender:Male \| Metabolic syndrome:Yes \| Smoker:No
F6	Gender:Male \| Metabolic syndrome:Yes \| Smoker:Yes

Data matrix