Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for (Study ST002459)

Reversed phase NEGATIVE ION MODE (Analysis AN004012)

Metabolite	Structure	F1	F2	F3	F4	F5	F6	F7
Bisphenol S	ME581607	NA	NA	NA	0.17	4.33	5.36	2.86
cx-MiDP (MCNP) (Mono(2,7-dimethyl-7-carboxyheptyl) phthalate)	ME581657	NA	NA	NA	0.35	2.38	8.44	0.54
Naproxen	ME581646	NA	NA	NA	0.08	1.82	7.09	2.21
MiNP (Mono-isononyl phthalate)	ME581688	2.94	4.40	2.62	NA	0.58	0.73	0.49
1H,1H,2H,2H-Perfluorooctane sulfonate	ME581663	3.53	3.10	4.38	1.26	0.79	0.94	0.88
Ethyl sulfate	ME581560	4.68	3.00	4.72	NA	0.24	0.03	0.04
OH-MiNP (7-OH-(Mono-methyl-octyl) phthalate)	ME581647	0.26	2.77	0.29	0.95	1.84	0.46	0.70
Cis-Resveratrol	ME581623	NA	1.59	0.17	0.47	1.43	0.24	0.31
Tricosanoic acid	ME581762	NA	0.84	NA	0.48	1.31	NA	0.17
Behenic acid	ME581756	0.08	1.89	0.09	0.93	2.52	0.08	0.15
Arachidic acid	ME581746	0.29	1.69	0.62	0.97	1.77	0.49	0.77
Lignoceric Acid	ME581765	0.10	0.98	0.15	1.10	2.17	0.31	0.54
11-beta-hydroxyandrosterone	ME581638	NA	NA	NA	2.80	0.98	0.29	1.09
3-Hydroxybenzoic acid	ME581596	NA	NA	NA	3.31	0.81	0.55	0.82
Bilirubin	ME581722	NA	NA	NA	0.59	0.03	2.44	0.08
Erucic acid	ME581748	NA	0.10	1.12	0.82	0.32	0.29	2.46
m-Coumaric acid	ME581603	NA	NA	NA	0.35	0.90	0.72	2.59
Adipic acid / 3-Methylglutaric acid	ME581579	0.49	0.40	0.63	NA	0.81	0.12	1.30
Alpha-Tocotrienol	ME581744	NA	NA	NA	0.27	0.42	0.06	1.34
Bisphenol F	ME581625	NA	NA	NA	0.32	0.71	2.07	1.48
3,4-Dihydrox benzoic acid	ME581577	0.12	0.30	1.54	1.04	0.56	1.30	1.17
MEHP (Mono-2-ethylhexyl phthalate)	ME581685	0.60	0.75	0.72	0.94	1.51	0.69	0.86
Itaconic acid / 2-Methylmaleic acid	ME581572	0.37	0.49	1.14	1.19	0.98	0.77	1.21
Perfluorodecanoic acid	ME581679	0.53	0.57	0.53	1.00	1.00	1.00	1.05
Perfluorononanoic acid	ME581675	0.37	0.49	0.49	0.98	1.00	1.00	1.07
Salsolinol	ME581672	0.65	0.57	0.69	1.05	1.02	1.01	1.00
Perfluorohexadecanoic acid	ME581719	0.62	0.74	0.77	0.81	1.04	1.03	1.02
4-Hydroxybenzophenone	ME581633	0.50	0.60	0.71	0.86	1.06	1.09	0.95
Perfluorohexanesulphonic acid (PFHxS)	ME581659	0.63	0.58	0.69	0.84	0.93	1.14	1.02
Hyocholic Acid	ME581662	0.59	0.64	0.84	1.20	0.85	1.15	0.97
Lovastatin Hydroxy Acid	ME581682	0.68	0.57	0.90	1.33	0.94	0.98	1.00
S-Budesonide	ME581655	0.70	0.70	0.79	1.26	0.92	1.00	1.02
Butyl Paraben	ME581656	0.85	0.76	1.11	0.98	0.88	1.16	1.01
Cholic acid	ME581666	0.91	0.84	0.96	1.26	1.00	0.99	0.93
Mono-(2-ethylhexyl) terephthalate	ME581698	0.79	0.68	0.76	1.01	1.02	1.00	1.00
3-Methoxytyramine	ME581677	0.96	0.80	0.86	1.01	1.01	1.01	0.99
Perfluorododecanoic acid	ME581689	0.84	0.78	0.83	0.98	0.99	0.99	1.06
cx-MiNP (MCOP) (Mono(2,6-dimethyl-6-carboxyhexyl) phthalate)	ME581643	NA	NA	NA	1.23	1.20	0.86	0.23
Stearic acid	ME581742	0.25	0.35	0.54	1.06	0.72	1.08	1.25
Ethyl Paraben	ME581624	0.42	0.25	0.32	0.79	0.88	1.25	0.97
Chenodeoxycholic acid	ME581681	0.27	0.25	0.31	1.12	0.68	1.35	1.01
Diethylphosphate (DEP)	ME581559	0.29	0.29	0.20	1.22	0.86	1.18	0.96
Glycocholic acid	ME581644	NA	NA	NA	1.50	0.49	1.49	0.85
Phenylacetylglutamine	ME581589	NA	NA	NA	1.34	0.61	1.34	0.93
Hyodeoxycholic acid / Ursodeoxycholic acid	ME581667	NA	NA	0.14	1.16	0.54	1.41	1.02
3-Methyl-2-Oxovaleric acid	ME581586	NA	NA	NA	1.35	0.53	1.49	0.86
Glycochenodeoxycholic acid	ME581665	NA	NA	NA	1.29	0.47	1.52	0.89
Glycodeoxycholic Acid	ME581670	NA	NA	NA	1.30	0.48	1.50	0.92
Androsterone glucuronide / Etiocholanolone glucuronide	ME581642	NA	NA	NA	1.25	0.52	1.42	0.96
Glycoursodeoxycholic Acid	ME581640	NA	NA	NA	1.14	0.49	1.48	0.93
Deoxycholic acid	ME581684	NA	NA	NA	1.18	0.52	1.50	0.93
Taurochenodeoxycholic Acid	ME581650	NA	NA	NA	1.16	0.50	1.50	0.95
Myristic acid	ME581721	0.11	NA	0.09	0.86	0.71	1.63	0.75
Estrone sulfate	ME581620	NA	NA	NA	0.59	0.63	1.38	0.87
17beta-dihydroepiandrosterone sulphate	ME581627	NA	NA	NA	0.83	0.68	1.28	1.10
p-Cresol glucuronide	ME581597	NA	NA	NA	0.75	0.76	1.31	0.99
Hippuric acid	ME581588	NA	NA	NA	0.81	0.71	1.30	0.99
p-Cresol	ME581594	NA	NA	NA	0.77	0.67	1.33	1.03
2,2^,4,4^-tetrahydroxybenzophenone	ME581616	NA	NA	NA	0.64	0.62	1.39	1.12
Cortisone	ME581614	NA	NA	NA	0.68	0.65	1.42	1.01
p-Cresol sulfate	ME581595	NA	NA	NA	0.77	0.60	1.42	1.06
Diethylthiophosphate (DETP)	ME581570	NA	NA	NA	0.84	0.48	1.24	1.00
Indole-3-Acetic acid	ME581606	NA	NA	NA	0.91	0.60	1.26	0.84
LysoPC(16:0)	ME581702	0.00	0.00	0.00	1.01	0.78	1.24	1.10
Lithocholyltaurine	ME581671	NA	NA	NA	1.06	0.65	1.26	1.07
LysoPC(18:0)	ME581714	0.00	0.00	0.00	0.97	0.69	1.34	1.10
cis-Vaccenic Acid / Elaidate/ Oleic acid / Petroselinic acid	ME581737	0.02	0.02	0.02	0.90	0.56	1.47	1.11
Cholesterol Sulfate	ME581734	0.01	0.02	0.03	0.86	0.68	1.42	1.06
LysoPC (17:0)	ME581710	NA	NA	NA	0.88	0.62	1.39	1.03
Didecanoyl-Glycerophosphocholine	ME581711	NA	NA	NA	0.89	0.60	1.38	1.06
LysoPC (14:0)	ME581687	NA	NA	NA	0.92	0.60	1.36	1.07
18:2 (Cis) PC (1,2-dilinoleoyl-sn-glycero-3-phosphocholine_DLPC)	ME581750	0.00	NA	NA	1.03	0.58	1.44	0.99
Taurodeoxycholic acid	ME581658	NA	NA	NA	1.05	0.56	1.39	1.00
Palmitoleic acid	ME581727	0.01	0.01	0.01	0.94	0.66	1.49	0.98
LysoPC (18:1)	ME581707	0.00	0.00	0.00	0.92	0.59	1.54	1.01
PAF C-16	ME581713	0.00	0.00	0.00	0.99	0.60	1.52	0.99
PC (18:2/0:0)	ME581696	0.00	0.00	0.00	0.97	0.59	1.48	1.05
Mandelic acid / 3-Hydroxyphenylacetic acid	ME581592	NA	NA	NA	1.06	0.66	1.47	0.84
Arachidonoyl PAF C-16	ME581759	NA	0.03	0.01	1.03	0.71	1.40	0.91
Lithocholic acid	ME581697	NA	NA	NA	1.01	0.76	1.35	0.88
Perfluoroheptanesulfonic acid	ME581668	NA	NA	NA	0.90	0.74	1.34	0.96
P-Hydroxyphenylacetic acid / 2-Hydroxyphenylacetic acid	ME581587	NA	NA	NA	0.94	0.72	1.41	0.93
Glycolithocholic acid	ME581683	NA	NA	NA	0.97	0.33	1.70	1.01
Thyroxine	ME581636	NA	NA	NA	0.99	0.43	1.76	0.82
Perfluorooctanesulfonic acid	ME581676	0.13	0.15	0.13	0.82	0.58	1.57	1.01
Docosahexaenoic acid	ME581730	NA	NA	NA	0.81	0.43	1.49	1.15
Cortisol	ME581617	NA	NA	NA	0.84	0.49	1.64	0.93
Dehydroepiandrosterone Sulfate	ME581629	0.00	0.01	0.00	0.83	0.49	1.64	1.03
Alpha- linolenic acid / Gamma-Linolenic acid	ME581724	NA	NA	NA	0.91	0.49	1.58	0.96
Indoxyl Sulfate	ME581584	NA	NA	NA	0.89	0.50	1.55	1.00
Perfluorooctanesulfonic acid (PFOS) (branched)	ME581673	NA	NA	NA	0.82	0.54	1.53	0.99
Pregnenolone Sulfate	ME581641	NA	NA	NA	0.82	0.49	1.54	1.04
Eicosapentaenoyl PAF C-16	ME581757	NA	0.03	0.01	1.03	0.58	1.56	0.90
Linoleic acid	ME581731	0.01	0.01	0.01	0.93	0.56	1.64	0.93
Epipregnanolone sulphate / Epiallopregnanolone sulfate	ME581648	NA	NA	NA	0.48	0.66	1.64	0.92
Protoporphyrin	ME581723	NA	NA	NA	0.53	0.62	1.29	0.58
Perfluoroheptanoic acid	ME581654	0.11	0.25	0.22	0.94	0.92	0.87	1.32
Perfluorohexanoic acid	ME581637	NA	0.25	NA	0.93	0.92	0.87	1.26
3-Hydroxybutyric acid	ME581564	0.06	0.44	0.29	1.12	1.05	0.91	1.08
Perfluorooctanoic acid	ME581664	0.23	0.35	0.31	0.95	1.02	1.02	1.06
Methyl Paraben	ME581608	NA	NA	NA	0.97	0.99	1.41	1.30
Hydroxyphenyllactic acid	ME581581	NA	NA	NA	1.59	0.79	0.94	1.04
Cortolone	ME581631	NA	NA	NA	1.38	0.84	0.95	1.08
Phenylacetic acid	ME581582	NA	NA	NA	1.43	0.80	0.99	1.05
Corticosterone / Cortexolone	ME581630	NA	NA	NA	1.21	0.84	0.81	1.28
Indole-3-Ethanol	ME581598	NA	NA	NA	1.24	0.96	0.89	1.07
5-Hydroxyindoleacetic acid	ME581583	NA	NA	NA	1.33	0.98	0.72	1.19
Sphingosine-1-phosphate (d18:1)	ME581690	0.02	0.04	0.02	1.33	1.00	0.81	1.18
12,13-DiHOME	ME581678	NA	NA	NA	0.85	0.83	1.10	0.99
Ceramide d18:1/18:1 (9z)	ME581764	NA	NA	NA	0.83	0.99	1.14	0.92
LysoPC(24:0)	ME581743	NA	NA	NA	0.84	0.95	1.14	0.93
9,10-DiHOME	ME581680	NA	NA	NA	0.89	1.02	1.00	1.02
Phthalic acid	ME581591	NA	NA	NA	0.85	1.03	1.01	1.03
Docosahexaenoyl PAF C-16	ME581755	NA	NA	NA	0.97	0.92	1.06	1.02
18:0-18:2 PC (1-stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine)	ME581761	0.01	0.03	0.01	1.03	1.00	1.05	1.05
Perfluoro-n-tridecanoic acid	ME581700	NA	NA	NA	1.02	0.96	0.96	1.07
Taurohyodeoxycholic Acid / Tauroursodeoxycholic Acid	ME581634	NA	NA	NA	1.12	0.82	1.04	1.10
1-Arachidonoylglycerol	ME581715	NA	NA	NA	1.08	0.82	0.97	1.18
PAF C-18	ME581726	NA	NA	NA	1.10	0.79	0.91	1.26
Lauric acid	ME581708	NA	0.10	NA	1.01	0.78	1.06	1.18
LysoPC(22:0)	ME581738	NA	NA	NA	0.89	0.72	1.07	1.24
Palmitic acid	ME581735	0.12	0.26	0.20	1.04	0.79	1.18	1.11
2-Hydroxybutyric acid	ME581567	0.07	0.11	0.16	1.27	0.78	1.14	1.08
Ethyl glucuronide	ME581562	0.03	0.07	0.21	1.10	0.84	1.20	1.07
Oxoglutaric acid	ME581566	0.00	0.01	0.21	1.15	0.77	1.12	1.14
N-Acetyl-S-(4-hydroxy-2-buten-1-yl)-L-cysteine	ME581573	0.21	NA	NA	1.09	0.77	1.17	0.91
3,5,6-Trichloro-2-pyridinol	ME581653	NA	NA	NA	1.29	0.81	1.12	0.94
5beta-Pregnane-3alpha,20alpha-diol glucuronide	ME581660	NA	NA	NA	1.19	0.63	1.25	0.92
Taurocholic acid	ME581635	NA	NA	NA	1.19	0.68	1.13	1.03
Dipalmitoyl-Phosphoethanolamine	ME581760	NA	NA	NA	0.50	1.32	0.53	1.32
Ceramide d18:1/16:0	ME581763	NA	NA	NA	0.66	1.02	0.86	1.24
Oleoyl-glycerol	ME581728	NA	NA	NA	0.70	1.10	0.71	1.24
Cholesterol	ME581751	NA	NA	NA	0.58	0.98	0.58	1.15
Indoleacetaldehyde	ME581578	NA	NA	NA	0.60	1.07	0.59	1.32
4-(Methlynitrosamino)-1-(3-pyridyl)-1-butanol	ME581558	NA	NA	NA	1.01	1.38	0.80	0.81
Sphingomyelin	ME581753	NA	NA	NA	1.00	1.47	0.61	0.92
Heptadecanoic acid	ME581740	0.04	0.13	0.04	1.06	1.33	0.63	1.12
Hexadecanol	ME581741	0.03	0.19	0.04	1.06	1.31	0.63	1.11
C16 Sphingomyelin (d18:1/16:0)	ME581745	0.00	0.00	0.00	1.20	1.16	0.88	1.00
Dimethylphosphate (DMP)	ME581561	NA	NA	NA	1.04	1.10	0.83	1.05
Perfluoro-n-pentanoic acid	ME581621	NA	NA	NA	0.99	1.07	0.92	1.02
N-Formyl-L-Methionine	ME581580	NA	NA	NA	1.09	1.24	0.77	1.06
18:1-18:1 SM	ME581749	NA	0.01	0.00	1.04	1.18	0.83	1.00
MEP (Mono-ethyl phthalate)	ME581611	NA	NA	NA	1.02	1.24	0.77	0.97
LysoPC(26:0)	ME581747	NA	NA	NA	0.94	1.22	0.61	1.19
N-Acetylphenylalanine	ME581599	NA	NA	NA	1.03	1.08	0.72	1.19
Nervonic acid	ME581758	NA	NA	NA	1.09	1.01	0.71	1.24
LysoPC(20:0)	ME581729	NA	NA	NA	0.76	0.49	1.17	1.41
Pentachlorophenol	ME581694	NA	NA	NA	0.79	0.52	1.19	1.36
Adrenic Acid	ME581739	NA	NA	NA	0.81	0.51	1.00	1.56
Dihomo-Gamma-Linolenic acid	ME581736	NA	NA	NA	0.84	0.62	0.98	1.46
Docosapentaenoic Acid	ME581733	NA	NA	NA	0.89	0.53	1.06	1.44
18:2 PE (1,2-dilinoleoyl-sn-glycero-3-phosphoethanolamine)	ME581752	NA	NA	NA	0.65	0.86	0.79	1.47
Palmitoyl-EA	ME581716	NA	NA	NA	0.90	0.84	0.80	1.40
Eicosapentaenoic acid	ME581725	0.05	0.06	0.05	0.93	0.65	0.87	1.62
LysoPE (18:0)	ME581718	NA	NA	NA	1.04	0.74	0.67	1.57
6-Carboxyhexanoic acid	ME581593	NA	NA	NA	1.04	0.76	0.35	1.22
1-Linoleoylglycerol_2	ME581717	NA	NA	NA	0.61	0.81	0.51	1.59
LysoPE (16:0)	ME581705	NA	0.00	0.00	1.08	0.97	0.40	1.68
LysoPE (18:1)	ME581709	NA	0.00	NA	0.97	0.97	0.51	1.54
Arachidonic Acid	ME581732	NA	0.00	NA	0.93	0.65	0.57	1.82
N-Palmitoyl Taurine	ME581701	NA	NA	NA	0.85	0.77	0.41	1.88
9S-HpODE/ 13S-HpODE	ME581693	NA	NA	NA	0.13	1.84	0.10	1.37
4-Nitrophenol	ME581604	0.61	0.19	0.36	1.06	0.72	0.53	1.77
Salicylic acid	ME581610	0.35	0.24	0.15	1.31	0.85	0.66	1.47
Azelaic acid	ME581613	0.32	0.20	0.29	1.45	1.05	0.23	1.65
Dodecanedioic acid	ME581649	0.24	0.35	0.57	1.38	0.92	0.55	1.46
Sebacic acid	ME581626	0.27	0.30	0.62	1.36	0.93	0.42	1.59
Suberic acid	ME581602	0.32	0.35	0.65	1.33	0.92	0.43	1.59
3-hydroxyanthranilic acid	ME581568	NA	NA	NA	0.91	1.65	0.15	1.12
Thioetheramide-PC	ME581754	NA	NA	NA	0.92	1.62	0.28	1.13
5alpha-androstan-3alpha, 17beta-diol 3-glucosiduronate	ME581669	NA	NA	NA	0.72	1.48	0.35	1.04
Indole-3-Carboxylic acid	ME581605	NA	NA	NA	0.92	1.44	0.43	1.15
4-Hydroxybenzoic acid	ME581590	NA	NA	NA	0.67	1.21	0.42	0.88
21-Hydroxypregnenolone	ME581645	NA	NA	NA	0.88	1.16	0.17	1.05
4-Aminobenzoic acid / Anthranilic acid	ME581600	NA	NA	NA	0.79	1.02	0.12	1.12
Caprylic acid	ME581612	0.06	0.09	0.08	1.33	1.34	0.14	1.51
10-Hydroxydecanoic acid	ME581628	0.07	0.18	0.14	1.14	1.23	0.18	1.16
1-Oleoyl Lysophosphatidic Acid	ME581712	0.11	0.13	0.09	1.19	1.14	0.39	1.45
Sphinganine-1-phosphate (d18:0)	ME581695	NA	NA	NA	1.31	1.24	0.44	1.21
Oleamide	ME581720	NA	NA	NA	0.93	1.11	0.04	1.87
13(S)-HODE	ME581691	NA	NA	NA	0.79	1.39	0.07	1.62
9S-HODE	ME581692	NA	NA	NA	0.91	1.35	0.08	1.60
O-Octadecanoyl L-Carnitine	ME581699	NA	NA	NA	0.77	1.14	0.30	1.31
Estriol 16alpha-(beta-D-glucuronide)	ME581609	NA	NA	NA	0.75	1.30	0.26	1.52
Palmitoylcarnitine	ME581686	NA	NA	NA	0.86	1.22	0.28	1.55
POV-PC	ME581704	NA	NA	NA	0.87	1.23	0.33	1.48
Malic acid	ME581563	0.10	0.42	0.69	0.79	1.38	0.27	1.50
2-Undecanone	ME581651	NA	0.46	0.33	0.96	1.11	0.45	1.04
Omega-Hydroxydodecanoic acid	ME581652	NA	0.60	NA	0.87	1.30	0.44	1.19
12,13-EpOME / 9,10-EpOME	ME581703	0.28	0.30	0.37	0.87	1.56	0.41	1.16
MBP (Mono-n-butyl phthalate) / MiBP (Mono-isobutyl phthalate)	ME581639	0.31	0.33	0.39	0.99	1.79	0.38	0.66
Oxoadipic acid	ME581565	0.15	0.63	4.61	0.82	0.90	0.20	1.80
trans,trans -Muconic acid	ME581575	NA	0.26	4.97	0.41	0.37	0.25	1.43
Phenylglyoxylic acid	ME581574	1.13	1.38	2.21	1.29	0.68	1.24	0.91
4-methylcatechol	ME581569	NA	0.47	2.35	0.99	0.86	0.32	1.20
Homogentisic acid	ME581571	0.22	0.90	2.91	1.05	0.69	0.41	1.26

Factors:

F1	SampleType:matrix \| Sampler:DBS
F2	SampleType:matrix \| Sampler:plasma
F3	SampleType:matrix \| Sampler:VAM
F4	SampleType:PooledQC \| Sampler:LQC
F5	SampleType:sample \| Sampler:DBS
F6	SampleType:sample \| Sampler:plasma
F7	SampleType:sample \| Sampler:VAM

Data matrix