Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for (Study ST002471)

HILIC NEGATIVE ION MODE (Analysis AN004035)

Metabolite	Structure	F1	F2	F3	F4	F5	F6	F7	F8	F9	F10
phenylacetylglutamine	ME584436	0.32	0.30	0.14	NA	NA	0.19	0.06	8.81	0.11	0.43
2-isopropylmalate	ME584333	0.81	0.26	1.48	1.73	1.00	0.90	0.56	0.91	6.46	0.08
homovanillate	ME584373	1.32	1.72	0.43	0.94	0.32	0.38	0.56	0.44	0.18	4.91
hexose monophosphate	ME584371	1.49	0.47	0.46	6.58	0.31	0.28	0.76	2.47	0.25	0.36
caproate	ME584429	1.24	0.75	0.51	3.92	0.23	0.55	1.96	0.48	0.14	1.03
CMPF	ME584356	0.85	0.15	0.93	3.95	NA	0.88	1.41	0.13	0.78	0.05
4-nitrophenol	ME584423	0.28	0.15	0.76	0.67	0.10	1.39	4.26	0.12	0.39	0.13
inositol	ME584379	0.71	0.94	0.65	0.54	0.42	0.74	3.05	0.58	0.38	0.30
acesulfame	ME584426	0.19	2.25	0.99	1.62	0.02	0.26	0.44	1.25	0.08	0.07
saccharin	ME584438	0.72	2.34	0.63	1.42	0.01	0.16	0.18	2.29	0.02	0.03
glycodeoxycholate/glycochenodeoxycholate	ME584368	0.34	2.93	0.94	NA	NA	1.12	0.97	0.64	1.58	0.13
glycocholate	ME584367	0.04	2.19	2.09	0.02	0.03	0.05	0.03	0.10	0.05	0.06
sorbitol	ME584401	0.06	3.42	0.07	0.83	0.13	0.09	0.15	0.14	0.05	0.03
taurodeoxycholate/taurochenodeoxycholate	ME584407	0.10	3.61	0.19	0.07	0.03	0.09	0.06	NA	NA	0.02
adenine	ME584343	3.94	0.34	0.75	0.30	1.57	0.68	0.46	0.13	0.56	0.16
taurocholate	ME584406	2.40	0.86	0.37	NA	NA	NA	0.61	0.31	NA	NA
alpha-glycerophosphate	ME584346	3.47	0.89	0.39	1.01	0.16	0.34	0.48	0.47	0.81	0.29
pentose monophosphate	ME584392	3.47	0.68	0.20	0.76	NA	0.36	0.57	0.39	0.24	0.89
guanine	ME584369	0.92	0.95	1.03	2.63	2.05	1.02	0.47	0.15	0.72	NA
urate	ME584412	1.67	0.68	0.94	1.80	2.74	1.13	0.34	0.82	1.80	0.14
1-methylurate	ME584325	0.60	0.27	1.55	1.48	2.68	1.84	0.57	0.93	1.66	0.07
7-methylxanthine	ME584341	0.65	0.52	1.25	1.65	3.40	1.31	0.39	0.71	1.04	NA
oxalate	ME584390	0.73	1.04	0.76	1.00	3.23	0.82	1.30	2.49	0.34	0.86
pseudouridine	ME584396	0.92	1.11	0.81	1.55	3.46	0.75	0.95	0.84	0.77	0.72
uridine	ME584413	1.02	0.86	0.94	0.85	3.67	1.10	0.88	0.98	0.93	0.83
inosine	ME584378	0.68	1.26	0.96	0.41	3.23	0.92	0.87	1.58	0.29	0.39
quinolinate	ME584398	0.91	1.05	1.10	0.74	2.73	0.87	0.98	0.95	0.26	0.16
hydrocinnamate	ME584433	1.67	0.96	0.63	1.37	2.06	0.50	1.65	0.27	0.20	0.53
hydroxyphenylacetate	ME584434	1.96	0.63	0.82	1.37	3.39	0.82	0.68	0.10	0.11	0.04
5-acetylamino-6-amino-3-methyluracil	ME584424	0.81	1.04	1.20	1.13	1.03	0.94	0.54	0.14	3.85	0.68
hippurate	ME584372	0.45	0.70	1.13	NA	NA	1.53	1.43	0.30	2.21	0.27
orotate	ME584389	0.77	0.69	1.40	1.56	0.20	0.67	1.57	0.10	2.23	0.98
mesaconate	ME584385	1.06	2.04	0.56	NA	NA	0.83	0.23	0.18	0.31	2.00
caprylate	ME584430	0.92	0.19	2.27	0.99	0.37	0.34	2.03	0.80	0.27	0.33
Ne-Ne dimethyllysine	ME584387	0.99	1.40	0.48	0.38	2.07	0.42	1.33	0.22	0.06	0.27
chenodeoxycholate/deoxycholate	ME584354	1.39	1.76	0.42	0.68	1.25	0.59	0.90	0.08	0.34	0.09
acetylalanine	ME584427	0.69	1.85	0.47	0.92	0.98	0.63	1.21	0.30	0.30	0.37
adonitol/arabitol	ME584345	0.45	2.23	0.47	0.79	1.36	0.45	0.86	0.64	0.15	0.27
aconitate	ME584342	0.63	1.72	0.64	0.51	1.39	0.51	0.91	1.33	NA	0.78
2-aminobutyrate	ME584328	1.04	1.49	0.46	0.94	0.47	0.44	1.77	1.11	0.14	0.86
lactate	ME584381	0.64	1.94	0.43	0.95	0.42	0.43	1.28	0.87	0.10	1.17
indolelactate	ME584376	1.08	1.03	0.42	1.24	0.26	1.42	0.98	1.16	0.12	1.86
alpha-hydroxybutyrate/beta-hydroxybutyrate/hydroxyisobutyrate	ME584347	0.77	1.58	0.43	1.31	1.42	0.68	1.30	0.86	0.15	1.10
2-hydroxy-3-methylbutyrate/hydroxyisovalerate	ME584330	0.93	1.54	0.46	1.30	1.89	0.65	0.97	0.89	0.37	1.95
2-hydroxy-3-methylpentanoate/hydroxyisocaproate	ME584331	1.06	1.60	0.44	1.05	1.97	0.44	1.12	0.84	0.21	1.95
1-3-7-trimethylurate	ME584417	0.79	1.07	1.16	1.23	0.80	0.97	0.71	0.21	1.25	2.22
phenyllactate	ME584394	1.22	1.43	0.53	1.12	0.61	0.52	1.10	0.85	0.54	2.28
alpha-ketoisovalerate	ME584350	0.86	1.29	0.87	0.94	0.75	0.68	1.13	0.10	0.49	2.11
glycerate	ME584366	0.92	1.62	0.85	0.84	0.94	0.50	0.78	0.16	0.56	1.78
alpha-keto-beta-methylvalerate/alpha-ketoisocaproate	ME584348	0.87	1.26	0.97	0.35	0.72	0.76	1.12	0.14	1.02	2.39
alpha-ketoglutarate	ME584349	0.74	1.32	0.72	0.61	1.12	0.71	1.45	0.30	0.63	2.33
2-aminoheptanoate	ME584329	1.15	1.06	0.78	2.71	0.35	0.49	1.19	0.19	0.70	0.73
fucose	ME584431	0.73	1.38	0.64	2.35	0.67	1.01	0.62	0.59	1.80	0.60
4-hydroxybenzaldehyde	ME584338	1.06	1.27	0.92	0.40	1.23	1.10	0.39	0.23	2.10	1.49
3-hydroxykynurenate	ME584335	1.16	1.11	0.77	1.41	0.13	1.04	1.47	0.50	0.65	0.04
2-(3-hydroxyphenyl)acetic acid (mHPAA)	ME584418	0.31	0.96	0.92	1.20	0.45	1.64	1.44	0.70	0.46	0.41
4-hydroxybenzeneacetonitrile	ME584339	0.71	1.14	0.93	0.62	0.40	1.53	0.88	0.99	NA	0.14
lactose	ME584435	0.77	1.03	0.82	1.03	0.54	1.01	1.42	1.71	1.45	0.60
sucrose/lactose/trehalose	ME584404	0.76	1.06	0.82	1.02	0.59	1.00	1.36	1.66	1.42	0.60
succinate	ME584403	1.31	1.15	0.88	0.82	2.02	0.70	0.90	1.51	0.35	0.59
salicylate	ME584439	0.46	1.61	0.89	1.46	1.44	0.71	0.70	1.51	0.87	0.06
gentisate	ME584363	1.00	1.15	0.99	1.09	1.11	0.81	0.97	1.39	0.90	0.25
propionate	ME584395	0.94	1.09	0.91	1.10	1.64	0.96	0.92	1.61	0.90	0.57
3-hydroxymethylglutarate	ME584420	1.49	0.52	1.19	0.74	0.37	1.49	0.61	0.91	2.16	0.92
anhydroDglucose	ME584351	1.68	0.49	1.18	0.60	0.95	1.44	0.65	0.70	1.59	0.65
4-methylcatechol	ME584422	1.19	0.41	1.41	0.65	1.53	1.43	0.97	0.85	0.88	0.25
lithocholate	ME584382	1.56	0.32	1.14	0.85	1.70	1.19	0.97	0.01	1.09	0.63
3-methylglutaconate	ME584421	1.18	0.97	1.10	0.90	1.68	0.94	0.98	0.29	0.85	0.24
phenylacetate	ME584393	1.62	0.99	0.71	1.14	1.56	1.13	0.83	0.16	0.76	0.51
2-hydroxyglutarate	ME584332	1.00	0.94	0.91	1.02	1.24	1.05	1.22	0.41	0.51	1.75
fumarate/maleate	ME584362	0.83	1.05	0.93	1.04	0.63	1.00	1.19	0.55	1.10	1.66
malate	ME584383	0.83	1.05	0.93	1.05	0.64	0.99	1.19	0.55	1.10	1.66
inosine-15N4	ME584322	0.97	1.28	0.89	0.81	1.11	0.81	0.91	0.94	0.92	1.01
glycocholate-d4	ME584323	0.99	1.09	0.94	0.92	0.93	0.95	0.95	0.98	0.96	1.46
thymine-d4	ME584321	1.03	1.07	0.95	0.90	0.96	0.89	1.03	1.17	0.83	1.28
2-aminoadipate	ME584327	1.10	0.59	1.12	0.82	1.28	1.21	1.02	0.36	1.97	1.61
pantothenate	ME584391	1.00	0.66	1.19	1.18	0.64	1.19	1.18	0.46	1.54	1.07
isovalerate/valerate/methylbutyrate	ME584380	1.10	0.75	0.97	1.25	0.88	1.24	0.99	0.40	1.76	1.44
valerate/isovalerate	ME584441	1.11	0.76	0.97	1.25	0.88	1.24	0.99	0.36	1.72	1.42
aspartate	ME584352	0.88	0.88	1.15	0.75	0.64	1.25	0.92	0.66	1.85	0.93
erythronate/threonate	ME584360	1.15	0.98	1.05	0.97	0.47	1.04	0.79	1.04	1.64	0.73
xanthine	ME584414	0.98	0.97	1.15	0.82	1.07	0.98	0.82	0.69	1.51	1.33
hypoxanthine	ME584374	0.78	1.13	1.08	0.71	0.70	1.04	0.94	0.56	1.29	1.06
thymine	ME584410	1.00	1.11	1.09	1.02	0.46	0.93	0.82	0.54	1.28	0.98
glutamate	ME584365	0.62	0.67	1.43	1.15	0.85	1.36	0.88	0.38	1.24	0.84
malonate	ME584384	1.14	0.77	1.03	0.96	1.21	1.15	1.14	0.79	1.55	0.37
uracil	ME584411	1.03	0.82	1.17	1.06	1.02	1.11	0.96	0.50	1.37	0.88
xylose	ME584416	1.16	0.58	1.40	1.22	1.05	1.14	0.86	0.70	1.39	0.61
3-methyladipate/pimelate	ME584336	1.09	0.58	1.50	1.40	0.59	1.46	0.62	0.28	0.86	0.30
adipate	ME584428	1.49	0.84	1.19	0.91	0.76	1.21	0.58	0.25	0.87	0.44
adipate/methylglutarate	ME584344	1.51	0.86	1.18	0.89	0.62	1.21	0.55	0.23	0.91	0.41
1-methylxanthine	ME584326	1.04	0.66	1.44	0.79	0.34	1.21	0.89	1.10	1.06	0.95
glucuronate	ME584364	0.77	0.91	1.42	0.86	0.54	0.89	1.17	0.68	0.62	0.46
4-pyridoxate	ME584340	0.97	0.28	1.34	1.67	1.07	1.56	1.07	0.55	1.73	0.38
fructose/glucose/galactose	ME584361	0.84	0.48	1.14	1.73	1.11	1.30	0.98	1.35	1.18	0.71
butyrate	ME584353	1.25	0.85	0.95	2.08	1.05	0.88	1.01	0.93	0.67	0.84
xanthurenate	ME584415	1.02	0.46	1.08	1.54	0.82	1.18	1.07	0.63	0.82	0.06
sebacate	ME584400	0.95	0.84	1.16	1.50	1.03	1.12	1.11	0.32	0.54	0.46
N-acetylglutamate	ME584386	1.34	0.48	1.11	1.74	1.03	1.17	1.19	0.66	1.02	0.79
nicotinate	ME584388	1.16	0.60	1.19	1.69	1.40	1.13	1.01	0.54	0.86	0.57
suberate	ME584402	1.21	0.81	1.14	1.73	1.20	1.01	0.84	0.60	0.77	0.53
dTMP	ME584359	0.41	1.66	0.50	0.37	2.63	0.59	0.94	2.59	NA	3.16
tartarate	ME584405	0.32	2.67	0.37	0.14	1.01	0.20	0.41	2.87	0.15	1.73
Hydrocaffeic acid	ME584432	2.21	0.07	1.59	1.43	0.26	0.73	0.48	5.31	0.02	0.01
5-dodecenoate	ME584425	0.92	1.18	0.70	0.62	2.68	0.64	0.77	4.39	0.34	0.64
citrate/isocitrate	ME584355	0.99	0.64	1.27	1.45	1.01	0.90	0.96	2.37	0.85	1.73
indole-3-propionate	ME584375	1.21	0.43	0.97	1.78	0.80	1.19	1.31	3.15	0.76	0.58
saccharic Acid	ME584437	1.57	1.17	1.47	0.14	0.30	0.43	0.34	3.92	NA	0.27
1-methylhistidine	ME584324	1.39	0.76	0.92	0.37	0.62	0.91	1.14	2.88	NA	NA
tetrahydro-1-methyl-beta-carboline-3-carboxylate	ME584408	1.30	0.20	1.67	1.02	0.84	0.53	1.02	3.01	0.35	0.11
threitol	ME584409	0.44	0.76	0.48	5.07	5.15	0.70	0.82	0.63	0.27	0.47
guanosine	ME584370	0.84	0.75	0.75	0.21	7.85	1.48	0.80	1.01	0.31	0.45
quinate	ME584397	2.29	1.13	0.87	0.13	5.44	0.43	0.18	0.49	0.56	0.20
3-(3-hydroxyphenyl)propanoic acid (mHPPA)	ME584419	0.84	0.53	1.45	0.87	6.54	0.76	0.84	0.39	1.69	0.02
3-3-hydroxyphenylpropionate	ME584334	0.75	0.56	1.64	0.77	5.78	0.73	0.91	0.37	1.49	0.02

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