Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for (Study ST003348)

Reversed phase NEGATIVE ION MODE (Analysis AN005484)

Metabolite	Structure	F1	F2	F3	F4
N4-Acetylsulfamethoxazole	ME875717	0.04	0.04	0.04	3.88
Human Fibrinopeptide A residual [2-16, DSGEGDFLAEGGGVR]	ME875836	0.05	0.06	0.82	3.07
Human Fibrinopeptide B residual [1-13, XGVNDNEEGFFSA]	ME875835	0.09	0.14	0.77	3.01
Ethylparaben sufate	ME875665	2.98	0.05	0.13	0.84
Fluconazole	ME875729	1.40	2.58	0.01	0.01
Dihydronaringenin-O-sulphate	ME875763	1.71	0.23	1.20	0.85
Daidzein	ME875671	2.18	0.64	0.57	0.60
Monoethylhexyl phthalic acid	ME875699	1.71	0.64	0.49	1.16
Thymidine	ME875656	0.83	1.87	0.42	0.88
NegX-RT171MZ00	ME875694	0.62	1.23	1.61	0.54
Dodecenoic acid(FFA(12:1)	ME875631	0.70	0.62	0.84	1.85
3-Hydroxystearic acid	ME875723	0.80	0.74	0.72	1.74
2-Hydroxybutyric acid+3-Hydroxybutyric acid	ME875572	0.76	0.72	0.72	1.80
Eicosatrienoic acid(FFA(20:3n6)	ME875731	0.77	0.73	0.69	1.80
5-HETE	ME875751	0.74	0.60	0.69	1.97
9-Decenoic acid(FFA(10:1n1)	ME875606	0.79	0.67	0.66	1.88
Methylmyristic acid(FFA(15:0-CH3)	ME875658	0.65	0.83	0.93	1.58
Hexadecanedioic acid(FFA(16:0-DC)	ME875711	0.67	0.92	0.81	1.61
Methyl hexadecanoic acid(FFA(17:0-CH3)	ME875689	0.69	0.83	0.80	1.68
Dodecanedioic acid(FFA(12:0-DC)	ME875652	0.87	0.74	0.72	1.67
3-Hydroxymyristic acid(FFA(14:0-OH)	ME875662	0.85	0.78	0.80	1.58
Docosapentaenoic acid(FFA(22:5n3)	ME875756	0.91	0.70	0.80	1.60
Nonadecenoic acid(FFA(19:1)	ME875720	0.72	0.84	0.68	1.76
Tetracosahexaenoic acid(FFA(24:6)	ME875765	0.82	0.87	0.62	1.69
Docosadienoate(FFA(22:2)	ME875757	0.79	0.85	0.65	1.71
Eicosadienoic acid(FFA(20:2n6)	ME875734	0.77	0.88	0.63	1.72
11-HETE	ME875750	0.77	0.88	0.76	1.59
Eicosatrienoic acid(FFA(20:3n3)	ME875730	0.80	0.85	0.72	1.63
Hexadecadienoic acid(FFA(16:2)	ME875670	0.73	0.93	0.68	1.65
Heptadecanoic acid(FFA(17:0)	ME875690	0.79	0.93	0.69	1.59
Palmitic acid(FFA(16:0)	ME875676	0.80	0.94	0.63	1.63
Oleic acid(FFA(18:1n9)	ME875707	0.67	0.92	0.47	1.94
Eicosenoic acid(FFA(20:1)	ME875735	0.74	0.93	0.53	1.80
Linoleic acid(FFA(18:2n6)	ME875703	0.71	0.96	0.51	1.82
Mannitol+Sorbitol	ME875621	0.62	1.19	0.58	1.61
Alpha-Linolenic acid(FFA(18:3n3)	ME875701	0.70	1.07	0.59	1.64
Heptadecenoic acid(FFA(17:1)	ME875688	0.68	1.03	0.58	1.71
Glycerol	ME875842	0.51	0.86	0.60	2.03
15-HETE	ME875748	0.54	1.02	0.64	1.81
Acesulfame	ME875600	0.48	0.92	0.83	1.77
Corticosterone	ME875762	0.94	0.27	0.59	2.20
Stearidonic acid(FFA(18:4n3)	ME875698	1.03	0.52	0.57	1.87
C-Mannosyl Asparagine	ME875715	1.01	0.88	1.54	0.58
Chenodeoxycholic acid	ME875780	1.09	0.68	1.41	0.82
Myristoleic acid(FFA(14:1n5)	ME875651	1.19	0.53	1.29	0.99
Deoxycholic acid glycine conjugate	ME875806	1.22	1.26	0.97	0.55
Glycocholic acid	ME875810	1.18	1.07	1.08	0.67
Taurodeoxycholic acid	ME875815	1.27	1.11	1.01	0.62
Chenodeoxycholic acid glycine conjugate	ME875805	1.04	1.13	1.11	0.71
C-Mannosyl Leucine	ME875713	1.08	1.22	0.96	0.74
Glycoursodeoxycholic acid	ME875804	1.15	1.19	1.02	0.64
4-Methylcatechol 2-sulfate	ME875639	1.81	0.53	0.83	0.83
Eicosatrienoic acid(FFA(20:3n9)	ME875732	1.57	0.64	0.92	0.88
12,13-DHOME	ME875744	1.29	0.96	0.75	1.00
Paraxanthine	ME875620	1.35	1.00	0.81	0.85
Docosahexaenoic acid(FFA(22:6)	ME875754	1.35	0.57	0.93	1.15
3-Hydroxycapric acid(FFA(10:0-OH)	ME875623	1.28	0.73	0.85	1.15
O-Methoxycatechol-O-sulphate	ME875638	1.38	0.68	0.86	1.08
Methylpyrogallol sulfate	ME875649	1.26	0.68	1.11	0.95
3-Epideoxycholic acidacid	ME875779	1.23	0.81	1.02	0.94
Tetradecanedioic acid(FFA(14:2-DC) isomer2	ME875722	1.21	0.81	1.00	0.98
Octadecanedioic acid(FFA(18:0-DC)	ME875743	1.37	0.74	0.97	0.92
Tetradecanedioic acid(FFA(14:2-DC) isomer3	ME875726	1.30	0.79	0.96	0.94
4-Hydroxychlorothalonil	ME875664	0.91	0.54	1.01	1.54
Enterolactone sulfate	ME875775	0.98	0.54	1.10	1.37
p-Cresol glucuronide	ME875708	1.05	0.55	1.02	1.38
4-Methylcatechol 1-sulfate	ME875640	1.04	0.65	1.15	1.17
1,7-Dimethyluric acid	ME875630	1.10	0.79	0.91	1.20
NegX-RT413MZ424(containing nitrate)	ME875821	1.09	0.65	0.96	1.30
Methyldodecanoic acid(FFA(13:0-CH3)	ME875646	0.60	0.82	1.29	1.28
Palmitoleic acid(FFA(16:1)	ME875672	0.51	0.86	1.32	1.30
Hydroxyhexadecanoic acid isomer2	ME875739	0.62	1.09	0.99	1.30
2-Hydroxy-3-methylbutyric acid+3-Hydroxy-3-methylbutyric acid	ME875578	0.66	1.06	1.14	1.14
Tetradecanedioic acid(FFA(14:2-DC)	ME875679	0.65	0.95	1.12	1.29
Erucic acid(FFA(22:1n9)	ME875758	0.83	0.99	0.73	1.44
Oleoylethanolamide	ME875752	0.85	1.04	0.71	1.40
16-Hydroxyhexadecanoic acid	ME875692	0.73	1.07	0.70	1.50
9-HODE	ME875718	0.76	1.00	0.81	1.43
2,3-Dihydroxy-5-methylthio-4-pentenoic acid(DMTPA)	ME875616	0.73	1.06	0.77	1.45
gamma-Glu-Gly	ME875641	0.72	1.04	0.79	1.45
Gluconic acid	ME875629	0.72	1.08	0.84	1.35
Hydroxyhexadecanoic acid isomer1	ME875736	0.78	1.07	0.78	1.36
3-Hydroxyhippuric acid	ME875628	0.78	0.94	0.76	1.52
Pentadecanoic acid(FFA(15:0)	ME875659	0.73	0.94	0.82	1.51
Arachidonic acid(FFA(20:4)	ME875728	0.90	0.82	0.81	1.47
Docosapentaenoic acid(FFA(22:5n6)	ME875755	0.90	0.83	0.78	1.49
Pyrogallol-2-O-sulphate	ME875643	0.87	0.93	0.75	1.45
Nervonic acid(FFA(24:1)	ME875766	0.85	0.89	0.79	1.47
Tetradecanedioic acid(FFA(14:2-DC) isomer1	ME875719	0.83	0.90	0.77	1.49
Ethyl beta-D-glucopyranoside	ME875645	1.08	0.79	0.77	1.36
Isooctadecanedioic acid(FFA(18:0-DC)	ME875770	0.95	0.89	0.74	1.42
Stearic acid(FFA(18:0)	ME875710	0.99	0.92	0.76	1.33
9,10-DHOME	ME875745	1.02	0.86	0.72	1.39
Ursocholic acid+Alpha-Muricholic acid+Beta-Muricholic acid	ME875790	1.01	0.93	0.69	1.37
Malic acid	ME875586	0.90	0.76	0.96	1.38
Fumaric acid	ME875573	0.87	0.81	0.94	1.39
N-Oleoyl-Serine	ME875769	0.90	0.83	0.94	1.34
Aspirin	ME875618	0.85	0.94	0.89	1.33
3beta-Hydroxy-5-cholestenoic acid	ME875795	0.85	1.00	0.82	1.33
Succinic acid	ME875577	0.86	0.97	0.84	1.33
2-O-Methylascorbic acid	ME875624	0.80	0.96	0.87	1.38
2-Hydroxymyristic acid(FFA(14:0-OH)	ME875663	0.86	0.93	0.83	1.38
NegX-RT539MZ295	ME875741	0.84	0.96	0.80	1.39
Benzeneacetamide-4-O-sulphate	ME875653	0.82	0.94	0.96	1.29
cis-Aconitic acid	ME875608	0.87	0.91	0.95	1.27
NegX-RT32MZ129	ME875668	0.85	0.90	0.97	1.29
(4E,15E)-Bilirubin IXa	ME875824	0.93	0.95	0.83	1.29
(4E,15Z)-Bilirubin IXa	ME875826	0.94	0.97	0.81	1.28
5-Hydroxyhexadecanoic acid	ME875695	0.98	0.94	0.86	1.22
N-Formyl-L-methionine	ME875615	0.90	0.92	0.91	1.27
Eicosapentaenoic acid(FFA(20:5)	ME875727	0.94	0.92	0.88	1.26
Octyl butanoate	ME875633	0.92	0.96	0.87	1.25
Gluconolactone	ME875617	0.82	1.04	0.88	1.26
N-Acetylglucosamine sulfate	ME875742	0.86	1.01	0.87	1.27
O-Sulfotyrosine	ME875683	0.87	1.04	0.86	1.23
Ascorbic acid-2-sulfate	ME875674	0.87	1.02	0.86	1.25
Glucuronic acid	ME875626	0.87	1.03	0.85	1.25
Leu-Glu	ME875682	0.92	1.01	0.88	1.19
Glucose+myo-Inositol	ME875619	0.89	1.05	0.91	1.16
2-Methylcitric acid	ME875644	0.86	1.04	0.90	1.21
N-Acetyltaurine	ME875605	0.87	1.01	0.93	1.20
3-Hydroxypyridine sulfate	ME875612	0.81	0.99	1.22	0.98
LysoPI(18:0/0:0)	ME875831	0.85	1.14	1.10	0.91
Glycochenodeoxycholate-3-sulfate	ME875820	0.98	1.07	0.93	1.02
Phenyllactic acid	ME875604	0.94	1.09	0.96	1.01
Testosterone sulfate (1)	ME875768	0.95	1.10	0.96	0.99
N5-Acetylornithine	ME875611	0.93	1.17	0.91	0.99
Dehydroepiandrosterone sulfate	ME875767	0.90	1.12	0.94	1.03
Glycodeoxycholate-3-sulfate	ME875839	0.92	1.14	0.92	1.02
Formiminoglutamic acid	ME875609	0.84	1.06	0.99	1.11
Phe-Leu	ME875740	0.92	1.09	0.86	1.14
Cys-Cys	ME875650	0.88	1.09	0.93	1.09
Deoxycholic acid isomer 1	ME875787	0.91	1.07	0.93	1.09
Hydroxy-CMPF	ME875716	0.91	1.09	0.91	1.09
Azelaic acid(FFA(9:0-DC)	ME875622	0.99	0.98	0.95	1.08
Glutaric acid	ME875583	0.97	1.01	0.95	1.06
Methylsuccinic acid	ME875584	0.97	1.01	0.95	1.06
2-Hydroxydodecanoic acid	ME875648	0.96	1.02	0.97	1.05
Perfluorooctanoic acid(PFOA)	ME875793	0.96	1.02	0.96	1.06
3,4-Dihydroxybutyric acid	ME875579	0.98	1.02	0.96	1.04
Octadecendioic acid(FFA(18:1-DC)	ME875737	0.99	1.00	0.96	1.04
2^-O-Methyluridine	ME875678	0.99	1.01	0.96	1.05
5-Methyluridine	ME875677	1.00	1.01	0.95	1.05
Suberic acid(FFA(8:0-DC)	ME875610	0.96	1.03	0.92	1.09
1,5-Anhydrosorbitol	ME875601	0.94	1.05	0.97	1.03
6-Oxopiperidine-2-carboxylic acid	ME875588	0.93	1.03	0.97	1.07
Deoxycholic acid isomer 2	ME875788	0.94	1.06	0.94	1.06
N-Acetyl-L-aspartic acid	ME875613	0.95	1.03	0.95	1.07
NegX-RT295MZ165	ME875680	0.94	1.04	0.95	1.07
Deoxycholic acid isomer 3	ME875789	0.95	1.05	0.95	1.06
3-Carboxy-4-methyl-5-pentyl-2-furanpropanoic acid	ME875687	0.95	1.04	0.96	1.05
Pyrogallol-1-O-sulphate	ME875642	0.94	1.05	0.96	1.05
Androsterone sulfate (3)	ME875782	0.97	0.97	1.00	1.06
Pyruvic acid	ME875838	0.97	0.94	1.00	1.08
LysoPI(0:0/18:2)	ME875827	0.95	0.97	0.99	1.09
LysoPI(0:0/20:4)	ME875832	0.92	0.99	1.00	1.09
Androstenediol disulfate (2)	ME875700	0.93	0.99	0.98	1.10
Pregnanediol monosulfate	ME875797	0.94	1.00	0.97	1.09
Androstenediol disulfate (1)	ME875697	0.97	1.00	0.99	1.04
Androsterone sulfate (4)	ME875783	0.94	1.00	1.00	1.06
Androsterone sulfate (5)	ME875784	0.94	0.99	1.01	1.06
3-Oxotetradecanoic acid	ME875657	1.02	1.02	0.95	1.01
3-Hydroxymethylglutaric acid	ME875599	1.04	1.01	0.97	0.98
3-Methylglutaconic acid	ME875589	1.04	1.01	0.98	0.97
CDCA-D4	ME875786	0.98	1.02	1.00	1.00
Chloramphenicol-D5	ME875753	0.98	1.02	1.00	1.00
Eicosanedioic acid(FFA(20:0-DC)	ME875760	0.97	1.03	0.98	1.02
Hyocholic acid	ME875791	0.97	1.03	0.99	1.01
3b-Hydroxy-5-cholenoic acid glycine conjugate	ME875799	1.02	0.99	0.98	1.01
Propylparaben sulfate	ME875681	1.00	1.00	1.00	1.00
Hexanoylglycine	ME875607	0.99	0.96	1.03	1.02
Acetylglycine	ME875575	0.99	0.98	1.03	0.99
EDTA	ME875712	0.99	0.99	1.04	0.98
LysoPA(0:0/18:1)	ME875802	0.95	1.01	1.07	0.98
Bromo-tryptophan	ME875706	0.96	1.02	1.03	0.99
NegX-RT37MZ197	ME875693	0.94	1.02	1.03	1.02
Aminoadipic acid	ME875597	0.94	1.01	1.03	1.02
N-Acetylthreonine	ME875598	0.94	1.01	1.03	1.02
3-Hydroxydodecanoic acid	ME875647	1.04	0.93	0.89	1.15
Arachidic acid(FFA(20:0)	ME875738	1.04	0.96	0.83	1.17
Iodide	ME875580	1.03	0.92	0.96	1.09
Tricosanoic acid(FFA(23:0)	ME875764	1.04	0.97	0.94	1.05
Valeric acid(FFA(5:0)	ME875571	1.02	0.97	0.95	1.05
Palmitic acid-[13C]16	ME875696	1.00	0.95	0.94	1.11
Uridine	ME875660	0.99	0.98	0.91	1.12
Glycoursodeoxycholate-3-sulfate	ME875819	1.00	1.02	0.88	1.10
NegX-RT40MZ141	ME875675	1.04	1.00	0.89	1.08
Ursodeoxycholic acid	ME875777	0.93	0.79	1.02	1.26
2-Hydroxystearic acid	ME875724	1.01	0.83	1.02	1.15
NegX-RT439MZ313	ME875746	0.98	0.84	1.04	1.14
3-Hydroxyhexanoic acid	ME875585	0.98	0.84	0.99	1.19
Hyodeoxycholic acid	ME875778	0.95	0.83	1.01	1.21
LysoPI(18:1)	ME875829	0.97	0.93	0.93	1.17
3beta-Hydroxy-5-cholenoic acid	ME875774	0.94	0.95	0.95	1.16
Androsterone sulfate (2)	ME875773	0.93	0.97	0.94	1.16
Threonic acid	ME875587	0.89	1.03	0.95	1.12
Pregnandiol sulfate (1)	ME875816	0.93	1.02	0.95	1.10
3beta-Hydroxy-5-cholenoic acid glycine conjugate 3-O-sulfate	ME875673	0.92	1.00	0.95	1.12
Pregnenolone-3,21-disulfate	ME875666	0.93	0.98	0.95	1.14
3-Hydroxyhexadecanoic acid	ME875691	0.95	0.88	0.94	1.22
5beta-Pregnanediol sulfate	ME875796	0.94	0.90	0.99	1.17
LysoPI(16:0/0:0)	ME875823	0.90	0.92	1.01	1.17
Oxoglutaric acid	ME875590	0.91	0.91	1.00	1.18
5alpha-Pregnan-3beta,20alpha-diol disulfate	ME875655	0.90	0.94	0.97	1.19
Imidazolelactic acid	ME875593	0.87	0.96	0.95	1.22
Ascorbic acid	ME875614	0.96	0.94	1.06	1.04
LysoPI(20:4/0:0)	ME875833	0.93	0.96	1.04	1.07
Phosphate	ME875844	0.94	0.95	1.05	1.06
L-Cysteinylglycine disulfide	ME875721	1.01	0.91	1.00	1.08
2-Hydroxyglutaric acid	ME875591	0.98	0.91	1.00	1.11
Citric acid	ME875625	0.98	0.89	1.02	1.11
LysoPI(20:3)	ME875834	0.91	0.94	1.02	1.13
N-Palmitoyl Serine	ME875761	0.94	0.93	0.99	1.13
Androsterone O-glucuronide	ME875811	0.96	0.93	1.01	1.10
LysoPI(18:2/0:0)	ME875828	0.94	0.93	1.02	1.11
LysoPI(0:0/18:0)	ME875830	0.91	0.89	1.08	1.12
Pregnanediol O-glucuronide	ME875813	1.00	0.85	1.07	1.07
12-HETE	ME875749	0.95	0.83	1.10	1.12
Lactic acid	ME875841	0.97	0.84	1.11	1.08
N-Acetylaminooctanoic acid	ME875635	1.08	1.07	0.97	0.88
LysoPA(0:0/18:2)	ME875800	1.00	1.10	0.99	0.91
L-Valine	ME875576	1.01	1.07	1.03	0.89
Taurolithocholic acid 3-sulfate	ME875822	1.02	1.07	1.04	0.87
Glycohyocholic acid	ME875809	1.03	1.22	0.91	0.84
14-Hydroxymyristic acid(FFA(14:0-OH)	ME875661	0.97	1.19	1.00	0.83
C-Mannosyl Valine	ME875702	1.02	1.16	0.96	0.86
Isoursodeoxycholic acid	ME875776	1.01	0.77	1.21	1.01
Hexadecanedioate(FFA(16:1-DC)	ME875709	1.12	0.82	1.13	0.94
LysoPA(0:0/20:4)	ME875807	1.05	0.86	1.15	0.94
C-Mannosyl Serine	ME875686	1.10	0.91	1.16	0.82
Taurocholic acid	ME875818	1.11	0.95	1.17	0.77
C-Mannosyl Threonine	ME875705	1.04	0.96	1.15	0.85
Taurochenodesoxycholic acid	ME875814	1.04	0.97	1.20	0.79
3-Methyl-2-oxovaleric acid	ME875581	1.15	0.93	1.04	0.88
Sulfolithocholylglycine	ME875817	1.17	0.95	1.03	0.85
Cholesterol sulfate	ME875812	0.95	0.95	1.17	0.94
Bromide	ME875837	1.02	0.93	1.10	0.96
Androsterone sulfate (1)	ME875772	1.01	0.92	1.07	1.00
Valerylglycine	ME875595	1.01	0.93	1.06	1.00
alpha-Ketoisovaleric acid	ME875574	1.05	0.90	1.02	1.04
Pregnenolone sulfate	ME875785	1.05	0.89	1.01	1.05
gamma-CEHC	ME875685	1.06	0.90	1.05	0.99
Stearic acid-D35	ME875747	1.05	0.93	1.03	1.00
4-Hydroxyproline	ME875582	1.06	1.00	1.01	0.93
C-Mannosyl Alanine	ME875669	1.07	0.98	1.02	0.93
LysoPA(20:4/0:0)	ME875808	1.01	0.97	1.12	0.90
LysoPA(16:0/0:0)	ME875792	1.01	0.96	1.10	0.93
LysoPA(18:1/0:0)	ME875803	1.02	0.96	1.11	0.92
LysoPA(18:2/0:0)	ME875801	1.04	1.01	1.09	0.87
C-Mannosyl Glycine	ME875654	1.06	0.97	1.09	0.88
C-Mannosyl Glutamine	ME875733	1.07	0.96	1.07	0.89
Deoxycholic acid	ME875781	1.07	0.95	1.09	0.90
Capryloylglycine	ME875636	1.13	1.20	0.71	0.96
Indole-3-pyruvic acid	ME875637	1.01	1.16	0.84	0.99
NegX-RT464MZ239	ME875714	0.98	1.30	0.77	0.95
Desaminotyrosine	ME875603	1.04	1.16	0.65	1.15
NegX-RT573-C18H34O4	ME875771	1.07	0.97	0.75	1.21
3-Hydroxyoctanoic acid(FFA(8:0-OH)	ME875596	1.14	0.96	0.85	1.06
4-Vinylphenol sulfate	ME875632	1.07	1.09	0.79	1.05
Steroid-C21H34O3 monosulfate	ME875794	1.06	1.04	0.81	1.10
Methyl beta-D-glucopyranoside	ME875627	0.82	1.39	0.77	1.02
7alpha-Hydroxy-3-oxo-4-cholestenoate	ME875798	0.87	1.08	0.82	1.24
Oxalic acid	ME875840	0.92	1.07	0.79	1.21
7alpha-Hydroxy-3-oxo-4-cholestenoate isomer	ME875825	0.90	1.16	0.75	1.19
Behenic acid(FFA(22:0)	ME875759	0.94	1.10	0.73	1.23
3beta-Hydroxy-5-cholenoic acid taurine conjugate 3-O-sulfate	ME875704	0.72	1.21	0.83	1.24
Sulfate	ME875843	0.77	1.19	0.80	1.25
Allantoin	ME875594	0.76	1.15	0.87	1.22
Ribonic acid+Xylonate	ME875602	0.83	1.14	0.84	1.20
5,6-Dihydrouridine	ME875667	0.83	1.16	0.87	1.14
Cysteine-S-sulfate	ME875634	0.81	1.17	0.92	1.10
Ribose	ME875592	0.79	1.17	0.91	1.14
12-Hydroxystearic acid	ME875725	0.83	1.26	0.83	1.08
NegX-RT385MZ193	ME875684	0.90	1.17	0.80	1.12

Factors:

F1	Collection_time:rec22
F2	Collection_time:rec3
F3	Collection_time:rest
F4	Collection_time:stat

Data matrix