Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for Longitudinal Metabolomics of the Human Microbiome in Inflammatory Bowel Disease (Study ST000923)

HILIC NEGATIVE ION MODE (Analysis AN001514)

Metabolite	Structure	F1	F2	F3	F4	F5	F6
dihydroorotate	ME233136	0.51	0.57	1.00	0.45	0.23	13.36
cinnamoylglycine	ME233129	0.00	0.00	8.24	0.00	0.43	0.00
gabapentin	ME233146	3.26	0.00	0.00	0.00	0.00	3.89
indoxyl sulfate	ME233161	0.97	0.03	3.13	NA	0.24	0.03
phenylacetylglutamine	ME233180	1.67	0.51	2.84	0.12	0.36	1.01
cystine	ME233133	1.32	2.13	0.02	0.03	0.20	0.05
glycocholate	ME233151	0.58	2.74	0.23	0.21	0.27	0.24
tartarate	ME233196	2.53	1.22	0.11	0.08	0.37	0.26
dCMP	ME233134	2.38	0.37	1.14	0.66	0.34	0.81
dTMP	ME233138	2.80	0.32	1.92	0.32	0.27	0.67
hydrochlorothiazide	ME233156	NA	0.00	NA	NA	1.76	0.44
eicosapentaenoate	ME233139	0.34	1.41	0.10	0.46	2.27	0.60
homovanillate	ME233155	0.49	0.69	0.47	0.55	2.89	0.88
citrate	ME233130	0.83	1.02	0.73	0.31	1.02	2.51
1-3-7-trimethylurate	ME233096	0.95	0.28	0.68	2.01	1.77	0.71
caprylate	ME233127	0.72	0.94	1.14	2.11	0.82	0.42
sorbitol	ME233193	0.69	1.03	0.50	2.39	0.83	0.56
4-nitrophenol	ME233108	0.87	0.91	0.77	0.18	1.88	1.27
saccharin	ME233188	1.06	1.03	0.18	0.35	1.85	1.02
2-hydroxy-3-methylbutyrate	ME233099	0.76	0.93	0.60	0.61	2.05	0.87
2-hydroxy-3-methylpentanoate	ME233100	0.78	1.20	0.54	0.53	1.74	0.77
lactate	ME233163	0.74	1.47	0.35	0.48	1.50	0.83
salicylate	ME233189	0.56	1.07	0.39	0.63	1.74	1.68
taurine	ME233197	1.10	1.13	0.56	0.26	1.26	1.49
epiandrosterone	ME233140	1.27	0.44	0.82	0.50	1.42	0.72
acesulfame	ME233112	1.62	0.80	0.22	0.57	1.12	1.40
gemfibrozil	ME233147	1.77	0.81	0.56	0.64	1.02	0.96
UMP	ME233203	1.55	1.26	0.43	0.86	0.37	0.49
2-aminobutyrate	ME233098	1.07	1.64	0.47	0.51	0.63	0.97
docosapentaenoate	ME233137	1.22	1.32	0.50	0.43	1.07	0.83
imidazolelactate	ME233159	0.50	1.52	1.02	0.42	1.24	0.99
3-hydroxymethylglutarate	ME233102	0.57	1.93	0.60	0.62	0.76	0.72
corticosterone	ME233132	0.32	2.17	0.68	0.84	0.62	0.21
orotate	ME233175	0.85	1.55	0.98	1.07	0.54	0.50
cholate	ME233128	0.89	1.82	0.96	0.39	0.51	0.65
linoleoyl ethanolamide	ME233166	0.73	1.74	1.30	0.35	0.56	0.77
diaminopimelate	ME233135	0.62	0.65	0.74	1.76	0.89	2.13
riboflavin	ME233186	0.84	0.71	0.81	1.43	1.09	1.63
pseudouridine	ME233184	1.06	0.85	1.83	0.83	0.85	0.84
4-methylcatechol	ME233107	1.25	0.86	1.75	1.32	0.50	0.43
4-hydroxybenzeneacetonitrile	ME233106	1.12	0.98	1.37	1.41	0.48	0.65
urate	ME233205	0.94	1.13	1.55	1.18	0.54	0.69
4-hydroxybenzaldehyde	ME233105	1.22	0.65	0.83	0.97	1.31	1.18
2-aminoadipate	ME233097	1.08	0.80	1.19	0.99	1.11	1.02
3-methylglutaconate	ME233104	1.03	0.87	0.98	0.91	1.22	1.06
malonate	ME233169	0.87	1.09	0.77	0.73	1.43	0.91
uridine	ME233206	0.81	1.05	0.62	0.76	1.41	1.32
asparagine	ME233122	0.65	1.46	0.92	0.95	0.90	0.76
2-hydroxyglutarate	ME233101	0.87	1.28	1.11	0.78	0.91	0.83
acetylalanine	ME233113	1.01	1.32	0.93	0.88	0.74	0.78
lactose	ME233164	1.02	1.34	1.00	0.67	0.74	0.90
heptadecanoate	ME233154	0.96	0.94	1.30	1.08	1.06	0.70
5-dodecenoate	ME233111	1.15	1.05	1.15	0.76	0.83	0.94
alpha-ketoglutarate	ME233118	1.12	0.99	1.04	1.01	0.82	1.02
phenylacetate	ME233179	1.12	1.05	1.01	1.05	0.79	0.88
fucose	ME233144	1.25	1.01	0.98	1.13	0.75	0.71
lithocholate	ME233167	1.13	1.09	1.07	1.08	0.77	0.68
citrulline	ME233131	1.00	0.95	0.95	1.34	0.73	1.18
hypoxanthine	ME233158	0.93	1.01	0.86	1.39	0.77	1.14
methionine	ME233170	0.87	1.06	1.03	1.20	0.77	1.21
propionate	ME233183	0.89	1.10	0.95	1.21	0.82	1.07
arginine	ME233120	0.75	0.99	1.06	1.21	0.88	1.42
aspartate	ME233123	0.79	0.86	1.15	1.52	0.79	1.33
alpha-ketoisovalerate	ME233119	0.88	1.12	1.09	0.97	0.92	1.01
fructose/glucose/galactose	ME233143	0.95	1.23	0.89	0.89	0.78	1.12
fumarate/maleate	ME233145	1.06	1.04	0.83	0.89	0.99	1.11
N6-acetyllysine	ME233171	0.88	1.05	0.90	0.98	1.00	1.25
xylose	ME233210	0.95	1.09	0.88	1.05	0.87	1.14
succinate	ME233195	0.84	1.22	0.68	0.91	1.02	1.21
pyrocatechol	ME233185	0.89	1.32	0.80	0.98	0.83	0.88
ribothymidine	ME233187	0.90	1.27	0.68	1.01	0.90	0.99
xanthurenate	ME233209	0.94	1.17	0.73	1.01	0.93	0.99
gentisate	ME233148	0.95	0.96	0.69	1.01	1.26	1.10
4-pyridoxate	ME233109	0.76	1.08	0.85	1.18	1.20	0.89
guanosine	ME233153	0.92	0.98	0.88	1.34	0.94	1.01
butyrate	ME233125	0.88	0.98	0.86	1.18	1.12	1.01
inosine	ME233162	0.97	1.04	0.86	1.15	1.01	0.90
proline	ME233182	0.71	1.37	0.75	1.06	0.67	1.37
tryptophan	ME233201	0.88	1.34	0.67	0.75	0.66	1.60
erythronate	ME233141	0.92	1.18	0.82	0.68	0.99	1.34
oxalate	ME233176	1.05	1.03	0.75	0.63	1.11	1.39
malate	ME233168	1.22	1.06	0.69	0.81	0.88	1.18
alanine	ME233116	0.87	1.09	0.84	1.12	0.77	1.44
alpha-glycerophosphate	ME233117	1.10	1.00	0.76	1.03	0.85	1.25
leucine	ME233165	1.02	1.04	0.83	0.99	0.82	1.38
threonine	ME233199	1.02	1.05	0.77	0.94	0.87	1.40
phenylalanine	ME233181	1.12	1.16	0.60	0.73	0.79	1.50
tyrosine	ME233202	1.16	0.92	0.74	0.89	0.85	1.57
caproate	ME233126	1.09	0.60	1.24	1.73	1.11	0.47
shikimate	ME233192	1.35	0.73	0.78	1.90	0.86	0.28
glutamate	ME233149	0.83	1.07	0.97	1.58	0.68	0.96
serine	ME233191	0.99	0.89	1.13	1.54	0.62	1.10
xanthine	ME233208	1.06	1.03	0.96	1.41	0.70	0.78
valerate/isovalerate	ME233207	1.02	0.98	1.21	1.22	0.73	0.94
pantothenate	ME233177	0.94	0.94	1.33	1.54	0.64	0.80
indole-3-propionate	ME233160	0.97	0.96	1.14	1.45	0.76	0.83
glycerate	ME233150	0.83	1.01	1.22	1.47	0.74	0.90
N-acetylglutamate	ME233172	0.86	1.06	1.26	1.43	0.64	0.88
nicotinate	ME233173	0.94	0.97	1.13	1.87	0.53	0.70
adipate	ME233115	1.04	0.90	1.10	1.53	0.86	0.62
ethyl glucuronide	ME233142	1.07	0.86	1.30	1.63	0.66	0.61
pentose monophosphate	ME233178	1.14	0.86	0.49	1.24	1.11	1.01
adenine	ME233114	0.90	0.83	0.79	1.52	1.02	1.17
uracil	ME233204	0.85	0.92	0.75	1.53	0.98	1.15
ascorbate	ME233121	1.03	0.74	0.91	1.52	1.06	0.95
3-methyladipate/pimelate	ME233103	1.03	0.67	1.05	1.58	1.12	0.81
suberate	ME233194	0.98	0.78	1.07	1.47	1.04	0.87
norepinephrine	ME233174	1.19	0.80	0.91	1.42	0.85	0.92
sebacate	ME233190	1.08	0.80	0.92	1.67	0.81	0.93
5-acetylamino-6-amino-3-methyluracil	ME233110	1.30	0.58	0.75	1.57	1.19	0.73
tetrahydro-1-methyl-beta-carboline-3-carboxylate	ME233198	0.97	0.76	0.95	1.54	1.28	0.61
hydrocinnamate	ME233157	1.40	0.51	0.87	2.05	0.64	0.86
guanine	ME233152	0.75	0.77	0.91	2.28	0.71	1.05
azelate	ME233124	0.98	0.70	0.88	1.90	0.84	1.07
thymine	ME233200	0.84	0.89	0.87	1.98	0.79	0.84

Factors:

F1	Diagnosis:CD \| sex:Female
F2	Diagnosis:CD \| sex:Male
F3	Diagnosis:nonIBD \| sex:Female
F4	Diagnosis:nonIBD \| sex:Male
F5	Diagnosis:UC \| sex:Female
F6	Diagnosis:UC \| sex:Male

Data matrix