Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for (Study ST002470)

HILIC NEGATIVE ION MODE (Analysis AN004031)

Metabolite	Structure	F1	F2	F3	F4	F5	F6	F7	F8	F9	F10
glycocholate	ME583535	0.21	0.54	0.98	1.09	1.40	1.39	1.24	1.99	3.85	0.83
fucose	ME583591	1.02	0.93	1.12	1.11	0.77	0.95	0.94	0.91	1.50	0.94
alpha-ketoisovalerate	ME583516	0.94	0.75	0.90	0.71	0.59	1.23	1.11	3.71	1.09	0.72
2-hydroxy-3-methylbutyrate/hydroxyisovalerate	ME583494	0.82	1.09	0.88	0.92	0.89	1.04	0.97	1.31	1.65	1.13
alpha-glycerophosphate	ME583512	0.78	0.48	1.20	0.98	0.60	1.17	0.95	4.98	1.66	0.62
2-isopropylmalate	ME583497	NA	NA	0.81	NA	NA	0.86	0.87	3.32	0.19	NA
GDP	ME583528	0.60	0.90	0.95	0.93	0.97	1.00	1.28	0.99	0.96	3.10
3-methyladipate/pimelate	ME583499	0.95	0.95	0.95	1.03	1.26	0.99	1.32	0.64	0.85	0.79
aconitate	ME583507	1.20	0.85	1.18	0.79	1.04	1.05	0.83	0.75	1.40	0.84
adipate/methylglutarate	ME583509	1.83	1.13	0.76	0.66	0.63	0.77	0.94	0.94	0.75	0.94
alpha-ketoglutarate	ME583515	0.66	0.99	0.92	0.94	1.22	0.76	1.06	5.27	0.65	0.81
butyrate	ME583590	1.32	0.64	1.16	0.41	0.49	1.36	1.06	0.44	1.54	0.60
citrate/isocitrate	ME583522	1.38	0.85	1.12	0.76	0.93	0.96	0.80	0.90	1.66	0.94
2-hydroxy-3-methylpentanoate/hydroxyisocaproate	ME583495	0.80	1.13	0.86	0.79	0.72	1.10	0.93	1.51	1.76	1.08
hippurate	ME583540	2.95	0.88	0.60	0.48	0.39	1.28	0.33	0.12	0.50	0.87
1-methylurate	ME583489	0.27	0.50	0.88	NA	NA	0.63	4.58	2.13	0.76	1.64
anhydroDglucose	ME583518	1.18	1.07	0.85	1.06	0.86	0.98	1.10	0.95	0.75	0.69
AMP	ME583517	0.54	1.01	1.49	0.68	0.90	0.64	0.76	0.69	0.59	4.10
fructose/glucose/galactose	ME583526	1.23	0.97	1.14	0.69	0.45	1.01	0.86	0.06	1.43	1.34
chenodeoxycholate/deoxycholate	ME583521	0.22	0.87	0.95	0.80	0.83	1.33	1.16	0.20	0.99	NA
acesulfame	ME583589	0.02	0.18	1.24	0.01	2.91	1.20	0.71	NA	0.18	8.73
adonitol/arabitol	ME583510	0.98	1.14	0.94	0.80	0.77	1.00	0.84	1.36	1.25	1.03
alpha-hydroxybutyrate/beta-hydroxybutyrate/hydroxyisobutyrate	ME583513	1.94	1.19	0.71	0.55	0.34	0.78	0.88	0.88	0.90	0.88
2-hydroxyglutarate	ME583496	0.91	1.07	0.93	0.78	0.72	1.12	1.08	1.62	0.46	0.74
ADP	ME583511	0.85	0.68	0.97	0.71	0.64	0.89	1.40	0.66	1.33	4.87
glycocholate-d4	ME583487	1.13	1.02	0.99	0.88	0.70	1.01	0.91	0.90	1.08	1.26
glycerate	ME583534	1.09	1.08	1.28	0.52	0.53	0.98	0.68	0.71	0.84	1.00
6-phosphogluconate	ME583504	0.67	1.09	NA	NA	NA	0.81	NA	0.83	NA	1.22
2-aminoadipate	ME583491	0.77	0.62	1.26	0.84	0.23	1.29	1.12	0.75	1.44	0.55
5-dodecenoate	ME583588	1.48	1.19	0.75	0.61	0.36	0.59	1.22	1.52	1.49	0.99
glutamate	ME583531	0.81	1.12	1.10	0.75	0.81	0.78	0.82	2.23	0.80	2.02
hexose diphosphate	ME583538	0.01	0.05	2.49	0.09	0.25	0.03	0.05	NA	0.04	5.55
3-hydroxymethylglutarate	ME583587	1.05	0.98	0.96	0.92	0.88	1.03	1.04	1.23	0.98	0.94
glutathione oxidized	ME583532	0.13	0.03	2.26	0.09	NA	0.22	0.07	0.29	NA	4.72
GMP	ME583537	0.22	0.88	2.12	0.49	0.90	0.18	0.30	1.13	0.42	4.67
hydrocinnamate	ME583592	0.72	0.74	1.21	1.26	0.80	1.46	0.85	0.97	0.65	0.76
3-phosphoglycerate	ME583500	0.41	0.58	1.80	0.40	2.17	0.36	0.40	0.40	0.55	9.93
2-(3-hydroxyphenyl)acetic acid (mHPAA)	ME583586	0.26	3.99	0.43	0.41	0.18	0.32	0.46	0.10	0.18	0.10
gentisate	ME583529	0.34	0.18	1.89	NA	NA	1.38	0.59	0.38	0.86	0.11
CMPF	ME583524	0.37	1.14	1.16	2.75	0.92	0.77	1.22	0.05	0.12	0.11
1-methylhistidine	ME583488	0.77	0.27	1.29	0.67	0.10	1.83	1.55	0.60	0.76	0.56
glucuronate	ME583530	1.14	0.98	0.87	0.79	0.49	1.14	0.77	1.43	1.03	2.37
homovanillate	ME583541	1.10	0.78	1.29	0.49	0.56	1.25	0.77	1.56	1.27	0.39
hypoxanthine	ME583542	0.61	1.54	0.70	0.62	0.67	0.66	0.83	2.31	1.97	2.14
7-methylxanthine	ME583505	0.25	0.47	1.15	1.01	0.60	1.35	1.28	4.10	0.60	0.37
CMP	ME583523	0.48	1.53	0.53	0.96	1.09	0.74	1.02	0.64	NA	2.86
hexose monophosphate	ME583539	0.46	1.04	1.65	0.58	1.25	0.50	0.80	1.58	0.28	2.84
alpha-keto-beta-methylvalerate/alpha-ketoisocaproate	ME583514	0.73	0.71	0.98	0.78	0.70	1.39	1.20	2.55	1.20	0.69
2-aminoheptanoate	ME583493	0.85	0.99	1.05	1.34	1.82	0.87	0.95	1.55	0.81	0.68
erythronate/threonate	ME583525	0.99	0.91	0.89	0.86	0.72	1.33	1.00	1.42	1.09	0.71
ATP	ME583520	0.89	0.77	0.71	0.83	0.14	1.13	1.94	0.68	0.68	2.18
1-methylxanthine	ME583490	0.40	0.35	0.67	0.19	0.43	0.72	2.24	1.47	3.27	1.36
glycodeoxycholate/glycochenodeoxycholate	ME583536	0.13	0.37	1.28	1.38	1.38	1.66	1.13	2.08	2.16	0.38
fumarate/maleate	ME583527	0.80	0.99	1.11	0.78	0.97	1.05	0.99	1.46	0.74	1.09
aspartate	ME583519	0.97	1.04	1.07	0.62	0.64	0.79	0.77	1.78	0.97	3.17
acetaminophen glucuronide	ME583506	4.65	1.73	0.12	NA	0.02	0.13	0.10	NA	NA	2.64
adenine	ME583508	0.56	0.93	0.56	NA	NA	0.55	0.47	1.58	0.88	3.90
4-pyridoxate	ME583503	0.60	0.54	1.02	0.89	0.42	2.00	0.92	1.62	0.72	2.27
2-aminobutyrate	ME583492	1.01	1.13	0.96	0.85	0.66	0.97	0.93	1.16	1.26	0.74
4-hydroxybenzaldehyde	ME583501	0.89	0.86	1.15	0.95	0.94	1.02	0.95	1.14	1.33	1.48

Factors:

F1	collectionWeek:0 \| PUCAI_C3_WKall:mild
F2	collectionWeek:0 \| PUCAI_C3_WKall:moderate/severe
F3	collectionWeek:12 \| PUCAI_C3_WKall:inactive
F4	collectionWeek:12 \| PUCAI_C3_WKall:mild
F5	collectionWeek:12 \| PUCAI_C3_WKall:moderate/severe
F6	collectionWeek:4 \| PUCAI_C3_WKall:inactive
F7	collectionWeek:4 \| PUCAI_C3_WKall:mild
F8	collectionWeek:4 \| PUCAI_C3_WKall:moderate/severe
F9	collectionWeek:52 \| PUCAI_C3_WKall:inactive
F10	collectionWeek:52 \| PUCAI_C3_WKall:moderate/severe

Data matrix