Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for (Study ST001823)

(Analysis AN002959)

Metabolite	Structure	F1	F2	F3
2,3,5,6-Tetramethylpyrazine	ME420955	3.32	0.16	0.21
Sulfadiazine	ME421040	3.63	0.17	0.04
Xanthurenic acid	ME421050	1.42	2.16	0.22
Abietic acid	ME420984	1.60	1.97	0.22
Kynurenic acid	ME421016	1.60	2.03	0.19
Oxyphenbutazone	ME421031	1.65	2.05	0.16
(1R,4aS)-7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid	ME420946	0.86	2.12	0.53
Acetophenone	ME420985	1.12	2.40	0.26
5-Methoxyindole	ME420974	0.14	2.26	0.83
Sulfamethoxazole	ME421041	0.15	3.67	0.15
(4E)-8-Hydroxy-4-(1-hydroxy-2-propanylidene)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid	ME420949	0.27	3.27	0.28
(3aR,8R,8aR,9aR)-8-Hydroxy-8a-methyl-3,5-bis(methylene)decahydronaphtho[2,3-b]furan-2(3H)-one	ME420948	0.32	3.08	0.34
N4-Acetylsulfamethoxazole	ME421024	0.23	2.99	0.43
4-Amino-6-chloro-1,3-benzenedisulfonamide	ME420966	0.59	2.60	0.44
2,3,4,9-Tetrahydro-1H-?-carboline-3-carboxylic acid	ME420954	0.57	2.89	0.31
6-Methylquinoline	ME420980	0.54	2.88	0.32
D-(+)-Tryptophan	ME420996	2.14	0.69	0.56
trans-3-Indoleacrylic acid	ME421046	2.14	0.69	0.56
2-Acetamidophenol	ME420957	2.09	0.65	0.61
Tramadol-N,N-didesmethyl	ME421045	2.10	0.65	0.60
1,3-Divinyl-2-imidazolidinone	ME420952	1.90	0.73	0.67
L-Phenylalanine	ME421017	1.77	0.72	0.74
Methyl indole-3-acetate	ME421020	1.91	0.45	0.80
N-Acetyl-L-leucine	ME421026	2.01	0.56	0.69
N-Benzylformamide	ME421029	1.94	0.63	0.69
6-Hydroxymelatonin	ME420977	2.02	0.90	0.52
4-Aminobenzoic acid	ME420967	1.91	0.94	0.56
Tolycaine	ME421044	1.82	0.98	0.59
Glycyl-L-leucine	ME421009	1.64	1.37	0.49
5-Hydroxyindole-3-acetic acid	ME420973	1.82	1.11	0.52
Kahweol	ME421015	1.79	1.23	0.48
Phenacetin	ME421036	1.85	1.19	0.47
4-Indolecarbaldehyde	ME420971	1.38	1.26	0.68
Piperonylonitrile	ME421038	1.60	0.99	0.69
Ethyl palmitoleate	ME421005	2.44	0.71	0.40
L-Tyrosine	ME421018	2.40	0.69	0.43
N-Acetyltyramine	ME421028	2.66	0.71	0.28
Indole	ME421012	2.71	0.55	0.34
(3aR,4aS,5R,7aS,8S,9aR)-5-Hydroxy-4a,8-dimethyl-3-methyleneoctahydroazuleno[6,5-b]furan-2,6(3H,4H)-dione	ME420947	2.73	0.46	0.37
Daidzein	ME420997	2.72	0.48	0.36
Docosahexaenoic acid ethyl ester	ME421003	2.57	1.02	0.18
Isoquinoline	ME421013	2.18	1.15	0.32
4-Ethylbenzaldehyde	ME420970	0.29	0.37	1.67
Alizarin	ME420986	0.39	0.43	1.59
Icaritin	ME421011	0.40	0.41	1.59
Flavanone	ME421008	0.10	0.08	1.91
Methocarbamol	ME421019	0.24	0.16	1.80
MMAI	ME421022	0.18	0.15	1.83
5^-S-Methyl-5^-thioadenosine	ME420975	0.78	0.59	1.31
Resorcinol monoacetate	ME421039	0.85	0.53	1.31
Butyl 4-aminobenzoate	ME420992	0.61	0.58	1.40
Methylparaben	ME421021	0.49	0.57	1.47
Thymidine	ME421042	0.54	0.57	1.44
4-Methoxycinnamic acid	ME420972	0.15	1.06	1.41
(R)-Equol	ME420950	0.16	0.81	1.53
2-Hydroxyquinoline	ME420961	0.25	1.31	1.24
4-Acetamidobenzoic acid	ME420964	0.35	1.20	1.24
4-Coumaric acid	ME420968	0.40	1.12	1.25
Desthiobiotin	ME420999	0.45	0.88	1.34
2^-Deoxyadenosine	ME420959	0.50	0.84	1.34
Ferulic acid	ME421007	0.49	0.82	1.35
1,5-Isoquinolinediol	ME420953	0.51	1.03	1.24
Biotin	ME420987	0.61	0.98	1.21
2^-Deoxyinosine	ME420960	0.61	1.02	1.19
Dimethyl sebacate	ME421002	0.61	1.02	1.19
Citral	ME420994	0.72	1.12	1.09
Jasmonic acid	ME421014	0.74	1.18	1.05
2-Oxindole	ME420962	0.70	1.01	1.15
6-Hydroxy-5a,9-dimethyl-3-methylene-3a,4,5,5a,6,7,9a,9b-octahydronaphtho[1,2-b]furan-2(3H)-one	ME420976	0.78	1.04	1.10
Oxprenolol	ME421030	0.97	1.30	0.87
PEG n6	ME421033	0.88	1.22	0.96
PEG n5	ME421032	0.95	1.18	0.94
PEG n7	ME421034	0.95	1.24	0.91
8-Hydroxyquinoline	ME420982	1.09	1.33	0.79
6-Methylindole	ME420979	1.15	1.41	0.73
4-Amino-3-hydroxybenzoic acid	ME420965	1.08	1.44	0.75
9-Oxo-10(E),12(E)-octadecadienoic acid	ME420983	1.06	1.47	0.74
8-{3-Oxo-2-[(2E)-2-penten-1-yl]-1-cyclopenten-1-yl}octanoic acid	ME420981	0.99	1.56	0.74
PEG n8	ME421035	0.90	1.66	0.73
Vanillin	ME421049	0.79	1.67	0.79
Ibuprofen	ME421010	0.67	1.39	0.99
N-Acetylserotonin	ME421027	0.67	1.55	0.90
N,N^-Dicyclohexylurea	ME421023	0.59	1.60	0.92
a-Linolenic acid	ME421051	0.87	0.79	1.17
Bis(methylbenzylidene)sorbitol	ME420991	0.78	0.86	1.18
2,4-Dimethylbenzaldehyde	ME420956	0.98	0.82	1.10
Decarbamoyloxysaxitoxin	ME420998	1.11	0.83	1.02
2-Anisic acid	ME420958	0.90	1.07	1.02
Bis(2-ethylhexyl) amine	ME420989	0.86	1.12	1.02
Diisobutylphthalate	ME421001	0.88	0.99	1.07
Ethyl paraben	ME421006	0.97	0.99	1.02
4-Ethoxy ethylbenzoate	ME420969	0.95	0.97	1.04
Bis(2-butoxyethyl) ether	ME420988	0.93	0.98	1.05
Bis(4-ethylbenzylidene)sorbitol	ME420990	0.96	0.93	1.06
Dodecyltrimethylammonium	ME421004	1.00	0.93	1.04
1,2,3,4-Tetramethyl-1,3-cyclopentadiene	ME420951	1.20	0.75	1.02
Cinnamoylglycine	ME420993	1.29	0.70	1.00
Diethyleneglycol diacetate	ME421000	1.02	0.66	1.16
3-(2-Hydroxyethyl)indole	ME420963	1.18	0.61	1.10
Pilocarpine	ME421037	1.17	0.54	1.13
Coumestrol	ME420995	1.54	0.75	0.85
N-Acetyl-DL-tryptophan	ME421025	1.41	0.73	0.92
Tropinone	ME421047	1.23	1.02	0.87
Valpromide	ME421048	1.23	0.97	0.90
6-Hydroxynicotinic acid	ME420978	1.35	0.86	0.89
Thymine	ME421043	1.28	0.89	0.91

Factors:

F1	Group:AAD
F2	Group:ABX
F3	Group:CON

Data matrix