Metabolomics Workbench : NIH Data Repository

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

HILIC POSITIVE ION MODE (Analysis AN001513)

Metabolite	Structure	F1	F2	F3	F4	F5	F6
gabapentin	ME233032	1.47	0.01	0.01	0.01	0.01	7.02
atenolol	ME233022	0.24	0.30	0.30	0.17	4.60	0.27
metformin	ME233042	0.01	0.02	0.01	0.01	5.79	0.01
sulfapyridine	ME233072	0.27	0.00	NA	0.00	2.09	0.01
trimethylamine-N-oxide	ME232965	1.64	0.28	3.55	0.27	0.62	0.36
alloisoleucine	ME233020	0.46	1.25	2.62	0.09	0.59	1.59
1-methylnicotinamide	ME232973	1.09	0.73	2.62	0.39	0.97	0.72
guanidoacetic acid	ME233033	0.98	0.99	2.54	0.71	0.52	0.76
C10:2 carnitine	ME232988	0.67	1.83	1.77	0.12	0.52	0.47
C5 carnitine	ME232984	0.87	2.08	1.62	0.14	0.17	0.49
metronidazole	ME233044	1.05	2.80	0.01	0.01	0.01	0.01
C12 carnitine	ME232989	0.62	2.11	0.90	0.14	0.19	0.57
C3-DC-CH3 carnitine	ME232982	0.50	2.47	0.81	0.19	0.35	0.72
5-aminolevulinic acid	ME232972	0.61	2.18	0.73	0.29	0.43	0.88
hydroxyproline	ME232943	0.57	2.27	0.65	0.29	0.44	0.92
C8 carnitine	ME232985	0.96	1.61	0.61	0.21	0.14	0.36
C10 carnitine	ME232987	0.77	2.31	0.49	0.14	0.07	0.30
C14:2 carnitine	ME232993	0.71	2.27	0.40	0.16	0.13	0.45
C12:1 carnitine	ME232990	0.93	1.95	0.62	0.13	0.09	0.39
C14:1 carnitine	ME232992	0.86	2.08	0.53	0.17	0.37	0.45
C4 carnitine	ME232983	0.33	2.34	0.49	1.05	0.24	0.38
5-hydroxytryptophan	ME232947	0.30	2.79	0.20	0.19	0.36	0.54
C2 carnitine	ME232980	0.29	2.48	0.41	0.59	0.42	0.71
C3 carnitine	ME232981	0.27	2.59	0.24	0.53	0.36	0.64
N2,N2-dimethylguanosine	ME233049	1.28	1.04	1.00	0.11	1.80	0.22
quinine	ME233068	0.85	1.09	1.02	0.32	2.02	0.00
histidinol	ME233034	0.63	1.02	0.33	0.67	2.28	0.49
C16-OH carnitine	ME232995	0.51	1.07	0.58	0.41	1.94	0.52
C18:1-OH carnitine	ME232998	0.75	1.16	0.82	0.38	1.65	0.54
N-carbamoyl-beta-alanine	ME232956	0.88	1.09	0.75	0.39	1.07	2.02
ornithine	ME232944	0.45	1.24	0.43	0.41	1.26	2.42
C22:6 LPE	ME233089	1.62	0.69	1.40	0.95	0.57	0.92
hippurate	ME232922	1.11	0.66	1.54	0.68	1.18	1.22
acetylcholine	ME232961	1.25	0.77	1.55	0.70	0.84	1.18
dimethylglycine	ME232949	1.32	0.91	1.43	0.71	0.75	0.92
bilirubin	ME232920	1.04	1.49	0.45	0.80	0.57	1.11
glycine	ME232926	0.68	1.73	0.61	0.83	0.65	0.92
N6,N6,N6-trimethyllysine	ME233060	0.73	1.79	0.48	0.74	0.66	0.90
histamine	ME232955	0.41	1.97	0.87	0.21	1.13	0.52
1-methylhistamine	ME232954	0.81	1.75	0.98	0.23	1.01	0.39
cadaverine	ME233026	0.75	1.98	0.74	0.28	0.68	0.65
N-acetylhistamine	ME233054	0.68	1.87	0.89	0.35	0.78	0.57
C18:1 carnitine	ME232997	0.96	1.60	0.48	0.27	1.14	0.62
C18:2 carnitine	ME232999	0.87	1.75	0.47	0.19	1.00	0.59
C16:1 LPC	ME233077	0.83	1.68	0.33	0.42	0.84	1.22
putrescine	ME232975	1.09	1.70	0.24	0.19	0.78	1.14
alpha-glycerophosphocholine	ME232960	0.86	1.94	0.26	0.24	0.86	0.74
N-acetylputrescine	ME233057	0.90	1.86	0.35	0.15	0.82	0.99
anserine	ME232978	0.65	1.96	0.59	0.30	0.74	1.06
C14 carnitine	ME232991	0.70	1.88	0.59	0.18	0.79	0.81
agmatine	ME233019	1.30	1.34	0.53	0.57	0.90	0.66
C18:3 LPC	ME233079	1.20	1.33	0.64	0.54	1.00	0.65
21-deoxycortisol	ME233004	0.75	1.52	0.90	0.83	0.79	0.80
carnitine	ME232979	0.79	1.64	0.79	0.72	0.83	0.59
C18:2 LPC	ME233080	1.14	1.25	0.72	0.96	0.85	0.63
sphingosine-isomer3	ME233093	1.00	1.35	0.88	0.71	0.88	0.76
threosphingosine	ME233073	1.01	1.35	0.89	0.70	0.88	0.76
C20 carnitine	ME233000	1.07	1.28	1.13	0.62	0.62	1.10
creatinine	ME232964	1.07	1.40	1.37	0.19	0.82	0.73
N-acetyalanine	ME233051	1.08	1.12	1.13	0.61	1.05	0.70
sphingosine-isomer1	ME233091	0.78	1.38	1.19	0.53	1.01	0.79
sphingosine-isomer2	ME233092	0.77	1.40	1.17	0.48	1.07	0.76
creatine	ME232963	1.04	1.68	0.87	0.12	0.74	0.81
nicotinuric acid	ME233061	0.81	1.35	1.02	0.01	0.88	1.01
C9 carnitine	ME232986	0.83	1.75	1.12	0.13	0.31	1.10
linoleoyl ethanolamide	ME233040	0.59	1.71	1.44	0.32	0.68	0.89
C18:1 LPC plasmalogen	ME233085	0.86	1.16	0.12	0.12	1.51	1.88
C14:0 SM	ME233094	1.30	0.85	0.23	0.21	1.16	1.61
taurine	ME232946	0.99	1.15	0.60	0.25	1.34	1.51
C16:0 SM	ME233095	1.13	1.12	0.25	0.24	1.40	1.42
C20:1 LPC	ME233083	1.16	1.16	0.19	0.21	1.36	1.27
C18:0 LPC	ME233082	1.00	1.38	0.30	0.35	1.14	1.37
C18:0 LPE-A	ME233087	0.94	1.34	0.26	0.32	1.19	1.57
lysine	ME232935	0.62	1.08	0.77	0.93	1.03	1.89
leucine	ME232937	1.00	1.14	0.72	0.80	0.84	1.47
homocitrulline	ME233036	1.03	1.10	0.80	0.90	0.80	1.36
isoleucine	ME232938	1.00	1.17	0.78	0.91	0.78	1.29
alanine	ME232927	0.85	1.17	0.80	0.97	0.82	1.43
citrulline	ME232945	0.91	1.03	0.93	1.07	0.81	1.46
serine	ME232928	0.88	1.05	0.97	0.98	0.86	1.41
4-hydroxy-3-methylacetophenone	ME233012	0.86	1.16	0.76	0.70	1.06	1.44
N-acetylornithine	ME233056	0.94	1.16	0.72	0.77	0.97	1.37
homoarginine	ME233035	0.93	1.07	0.71	0.88	1.02	1.40
NMMA	ME232951	0.93	1.05	0.74	0.84	1.05	1.42
alanylalanine	ME233029	0.78	1.17	0.78	0.85	0.92	1.57
arginine	ME232934	0.73	1.02	0.88	0.91	1.09	1.63
glutamine	ME232932	0.88	1.35	0.71	0.84	0.76	1.25
proline	ME232942	0.72	1.37	0.71	0.88	0.72	1.57
piperine	ME233064	1.17	0.79	0.98	0.73	0.96	1.70
beta-alanine	ME232977	1.16	1.03	0.73	0.50	0.77	1.93
2-aminoheptanoic acid	ME233005	0.98	1.09	0.86	0.84	0.66	1.74
tyrosine	ME232940	1.13	0.98	0.65	0.78	0.87	1.72
aminoisobutyric acid/GABA	ME232952	0.77	1.45	0.58	0.41	0.93	1.65
C16:1 LPC plasmalogen	ME233084	0.74	1.64	0.29	0.29	1.00	1.54
histidine	ME232933	0.69	1.69	0.48	0.21	0.89	1.64
phenylalanine	ME232939	1.06	1.25	0.55	0.61	0.80	1.55
tryptophan	ME232941	0.85	1.38	0.57	0.65	0.71	1.71
N6,N6-dimethyllysine	ME233059	1.22	1.28	0.52	0.52	0.78	1.27
diacetylspermine	ME233030	1.21	1.35	0.54	0.49	0.80	1.12
N1,N12-diacetylspermine	ME233045	1.20	1.36	0.55	0.49	0.79	1.11
N1-acetylspermine	ME233047	1.22	1.22	0.41	0.40	0.86	1.38
3-methylhistidine	ME233007	1.12	1.21	0.50	0.34	1.00	1.60
imidazole propionate	ME233038	1.16	1.14	0.63	0.42	0.99	1.51
7-methylguanine	ME233014	0.91	1.26	1.01	0.50	0.94	1.24
butyrobetaine	ME232974	0.85	1.32	0.98	0.58	0.99	1.05
biliverdin	ME233024	0.87	1.42	0.73	0.62	0.91	1.10
ADMA/SDMA	ME232950	1.00	1.37	0.90	0.44	0.90	1.00
C18 carnitine	ME232996	0.98	1.36	0.84	0.48	0.95	0.99
1-methylguanine	ME233002	0.82	1.44	0.77	0.54	1.12	0.83
betaine	ME232958	0.95	1.39	0.68	0.32	1.26	0.85
C16 carnitine	ME232994	0.86	1.49	0.69	0.29	1.20	0.92
N1-methyl-2-pyridone-5-carboxamide	ME233048	0.62	1.44	0.66	0.50	1.17	1.37
valine	ME232936	0.84	1.40	0.67	0.44	1.01	1.35
C16:0 LPC	ME233078	1.04	1.30	0.44	0.50	1.09	1.22
C14:0 LPC	ME233076	0.95	1.34	0.46	0.60	1.20	0.99
choline	ME232959	0.88	1.29	0.47	0.68	1.20	1.15
pipecolic acid	ME232971	0.94	0.76	1.26	0.95	1.04	1.51
aspartate	ME232930	0.70	0.89	1.13	1.42	0.80	1.59
N-methylproline	ME233062	0.79	0.84	1.43	1.44	0.78	1.21
pantothenate	ME232925	0.87	0.82	1.37	1.21	0.95	1.16
adenosine	ME232966	0.84	1.08	0.69	0.97	1.20	1.15
trimethylbenzene	ME232919	1.00	0.91	0.87	0.98	1.25	0.99
cytidine	ME232921	0.77	0.95	0.93	1.05	1.35	0.97
cytosine	ME232967	0.72	0.96	0.94	1.22	1.30	0.97
4-aminophenol	ME233010	0.79	1.35	0.71	1.23	0.75	0.95
glutamate	ME232931	0.77	1.32	0.89	1.26	0.69	0.89
spermidine	ME232962	0.95	1.32	0.55	0.91	0.86	1.09
N1-acetylspermidine	ME233046	0.93	1.26	0.59	0.95	1.00	0.98
S-adenosylmethionine	ME233069	0.82	1.28	0.68	0.98	1.00	0.93
N-acetylhistidine	ME233055	1.14	1.02	0.84	0.99	0.82	1.17
alpha-hydroxymetoprolol	ME233021	1.07	1.06	0.71	0.89	1.05	1.06
C16:0 LPE	ME233086	1.04	1.14	0.78	0.87	1.00	0.95
N-alpha-acetylarginine	ME233058	1.02	1.06	0.96	0.80	1.01	1.11
pterin	ME233066	0.99	1.10	0.94	0.92	0.99	0.94
sphinganine	ME233071	0.97	1.12	1.01	1.03	1.00	0.69
N-acetylglutamine	ME233053	1.14	1.02	1.09	1.11	0.70	0.86
2^-O-methyladenosine	ME233006	0.95	1.00	1.11	1.29	0.86	0.85
3^-O-methyladenosine	ME233009	1.05	1.07	0.95	1.26	0.78	0.81
methionine sulfoxide	ME232976	1.03	0.93	1.02	1.22	0.82	1.12
N6-acetyllysine	ME233050	0.85	0.93	1.17	1.38	0.79	1.17
methionine	ME232929	0.83	1.10	1.00	1.13	0.81	1.23
hypoxanthine	ME232923	0.91	1.09	0.86	1.12	0.89	1.12
kynurenic acid	ME232953	0.87	1.13	0.92	1.12	0.83	1.16
acetyl-galactosamine	ME233018	0.85	1.24	1.01	1.00	0.75	1.05
cortisol	ME233028	0.88	1.10	1.05	1.05	0.89	1.03
C20:4 carnitine	ME233001	0.85	0.96	0.97	1.23	1.02	1.10
8-hydroxy-deoxyguanosine	ME233016	0.80	1.08	0.80	1.22	1.04	1.08
inosine	ME232924	0.82	1.02	0.88	1.18	1.06	1.11
3-methylxanthine	ME233008	0.99	0.90	1.03	1.20	1.05	0.92
niacinamide	ME232957	0.98	0.96	0.81	1.27	1.02	0.97
2-deoxycytidine	ME232969	0.69	1.09	1.04	1.62	0.86	0.67
2-deoxyadenosine	ME232968	0.90	0.97	0.88	1.63	0.83	0.86
7-methylxanthine	ME233015	1.00	0.84	1.03	1.46	1.02	0.91
methylimidazole acetic acid	ME233043	0.93	0.80	0.96	1.64	1.00	0.89
beta-guanidinopropionic acid	ME233023	1.21	0.90	0.65	1.39	0.87	1.06
proline betaine	ME233065	1.07	0.71	0.84	1.61	0.80	1.35
caffeine	ME233027	1.31	0.55	0.89	0.95	1.61	0.71
trigonelline	ME233074	1.70	0.69	0.40	0.75	1.40	0.63
acetaminophen	ME233017	1.52	0.84	0.91	0.31	1.22	0.98
4-guanidinobutanoic acid	ME233011	0.76	1.13	0.99	0.64	1.29	1.17
imidazoleacetic acid	ME233039	0.87	0.95	1.08	0.62	1.45	1.06
phytosphingosine	ME233063	1.03	1.03	1.00	0.57	1.31	0.89
ectoine	ME233031	1.16	0.94	0.83	0.78	1.36	0.67
N-acetylaspartic acid	ME233052	1.35	0.93	0.74	0.95	1.14	0.66
biotin	ME233025	1.12	0.86	0.77	0.78	1.52	0.94
S-methylcysteine-S-oxide	ME233070	1.03	0.91	0.62	0.79	1.45	1.15
C18:1 LPC	ME233081	1.25	1.08	0.47	0.74	1.03	1.12
C18:0 LPE-B	ME233088	1.08	1.11	0.57	0.83	1.19	0.92
pyridoxine	ME233067	1.25	0.99	0.65	0.64	1.27	0.88
5-acetylamino-6-amino-3-methyluracil	ME233013	1.36	0.52	0.64	1.63	1.26	0.66
C36:2 PC	ME233090	1.32	1.29	0.09	0.91	0.72	0.62
1-methylguanosine	ME233003	0.83	1.29	0.84	1.50	0.66	0.45
serotonin	ME232948	0.76	1.40	0.53	1.58	0.77	0.34
cotinine	ME232970	0.43	0.13	0.23	5.45	0.06	0.16
hydroxycotinine	ME233037	0.75	0.56	0.67	3.72	0.29	0.30
urobilin	ME233075	0.74	0.59	1.20	3.22	0.36	0.54
urobilin - targeted	ME233041	0.81	0.69	1.11	2.52	0.34	0.56

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