Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for Metabolomics of bariatric weight loss (Study ST000743)

Reversed phase POSITIVE ION MODE (Analysis AN001159)

Metabolite	Structure	F1	F2	F3	F4	F5	F6	F7	F8
HIPPURIC ACID (M+NA)+	ME205746	0.60	0.46	0.14	NA	1.06	5.25	0.89	0.35
3-HYDROXYBENZALDEHYDE (M+H)+[-H2O]	ME205686	0.72	0.38	0.17	0.13	1.24	6.68	0.99	0.38
HIPPURIC ACID (M+H)+	ME205745	0.65	0.34	0.16	NA	1.14	6.42	0.93	0.36
25-HYDROXYCHOLESTEROL (M+H)+[-H2O]	ME205684	0.70	0.29	5.36	0.66	0.59	0.28	NA	0.44
HOMOVANILLIC ACID (M+H)+	ME205748	0.11	NA	4.87	0.35	NA	0.46	NA	NA
IBUPROFEN (M+NA)+	ME205750	0.72	0.15	0.26	0.02	4.32	2.54	0.42	NA
CARNITINE (M+H)+	ME205710	0.23	0.20	0.06	3.85	NA	NA	2.08	0.37
LINOLEOYLCARNITINE (*) (M+H)+	ME205766	0.25	4.10	0.56	0.00	0.52	0.58	NA	0.16
SPHINGANINE (M+H)+	ME205803	0.13	4.90	0.16	0.04	0.24	0.17	NA	0.09
DEOXYURIDINE (M+NA)+	ME205723	NA	1.95	0.47	0.53	NA	0.75	0.46	0.89
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+	ME205703	0.29	2.84	1.02	0.41	0.30	0.17	NA	0.42
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+	ME205704	0.08	3.04	0.19	0.10	0.10	0.06	NA	0.07
INDOLE-3-ACETALDEHYDE (M+H)+	ME205751	0.46	1.07	0.09	1.89	1.03	0.10	0.91	3.30
SALICYLURIC ACID (M+H)+	ME205798	1.41	0.10	NA	NA	0.88	NA	1.61	NA
SALICYLURIC ACID (M+NA)+	ME205799	1.93	0.20	NA	0.21	0.96	NA	2.38	0.32
ACETAMINOPHEN (TN TYLENOL) (M+NA)+	ME205694	2.95	0.03	NA	0.02	NA	NA	0.02	0.02
ACETYLCARNITINE (M+H)+	ME205695	1.94	1.02	0.26	0.16	0.91	0.23	0.34	0.27
ADIPIC ACID (M+H)+	ME205697	2.25	0.52	0.24	0.39	1.57	NA	0.27	0.22
OLEOYLCARNITINE (*) (M+H)+	ME205783	0.92	0.70	NA	0.17	NA	1.40	NA	2.04
SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+	ME205800	1.14	0.52	0.89	2.54	1.79	0.75	0.99	0.53
THEOBROMINE (M+H)+	ME205812	1.31	0.67	0.45	2.64	1.83	0.79	0.05	0.31
PIMELIC ACID (M+NA)+	ME205793	0.50	0.56	1.38	0.93	NA	3.18	NA	0.40
EICOSANOYLCARNITINE (*) (M+H)+	ME205730	1.05	0.24	NA	0.22	NA	2.34	NA	NA
EICOSADIENOYLCARNITINE (*) (M+H)+	ME205729	1.09	0.46	NA	0.16	NA	2.02	NA	NA
PALMITOYLCARNITINE (M+H)+	ME205790	1.01	0.58	NA	0.27	NA	2.10	NA	NA
DESMOSTEROL (M+H)+[-H2O]	ME205726	1.00	0.66	0.18	1.30	1.17	3.06	0.33	0.65
SULFADIMETHOXINE (M+H)+	ME205807	1.63	0.59	0.44	1.54	0.18	2.35	0.20	0.42
SULFADIMETHOXINE (M+NA)+	ME205808	1.59	0.61	0.54	1.57	0.25	2.08	0.24	0.51
CAFFEINE (M+H)+	ME205707	1.46	0.64	0.36	1.32	0.89	2.76	0.04	0.21
CAFFEINE (M+NA)+	ME205708	1.38	0.58	0.46	1.25	0.93	2.29	NA	0.22
CYSTEIC ACID (M+H)+	ME205719	0.80	1.12	0.85	1.01	1.14	1.24	NA	NA
THEOPHYLLINE (M+NA)+	ME205814	1.28	0.88	0.82	1.55	1.23	1.24	0.15	0.38
GLYCOCHOLIC ACID (M+H)+[-H2O]	ME205742	1.24	0.69	NA	1.26	0.96	1.33	0.42	NA
METHYL JASMONATE (M+NA)+	ME205770	2.07	0.85	0.23	1.17	1.02	1.62	0.21	0.23
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (M+NA)+	ME205706	1.00	0.37	NA	0.78	1.64	0.35	NA	1.88
INDOLE-3-ACETIC ACID (M+NA)+	ME205753	0.80	1.02	0.53	1.04	2.33	0.73	1.17	0.92
CARNOSINE (M+NA)+	ME205711	1.22	1.29	0.56	0.80	1.51	0.12	0.85	0.62
GALACTURONIC ACID (M+NA)+[-H2O]	ME205735	0.76	0.77	NA	0.62	2.35	NA	1.35	0.64
INDOLE-3-ACETIC ACID (M+H)+	ME205752	1.07	0.85	NA	0.85	2.00	NA	0.95	0.75
N-ACETYL-L-PHENYLALANINE (M+NA)+	ME205773	0.94	0.88	NA	0.69	1.75	NA	1.02	1.08
ASPARAGINE (M+H)+	ME205701	0.39	2.12	1.47	0.66	0.90	0.47	1.44	0.14
MYRISTOYLCARNITINE (*) (M+H)+	ME205771	0.75	1.52	1.05	0.24	0.79	0.41	1.86	0.58
TAUROLITHOCHOLIC ACID (M+H)+	ME205809	0.79	1.43	0.55	0.16	0.45	NA	2.17	0.79
CHOLESTEROL (M+H)+[-H2O]	ME205712	0.85	0.73	2.18	1.82	0.51	2.08	0.40	0.68
GLYCOCHENODEOXYCHOLIC ACID (M+H)+	ME205739	1.04	0.95	2.32	1.60	0.11	0.59	0.88	0.61
ALPHA-LINOLENIC ACID (M+NA)+	ME205699	1.26	0.82	1.77	1.28	0.97	0.36	0.59	0.71
3-METHOXYTYROSINE (M+H)+	ME205688	0.89	1.09	1.67	1.25	0.43	0.96	1.05	0.69
TYROSINE (M+NA)+	ME205818	0.98	0.97	1.73	1.17	0.67	1.03	0.70	0.83
GLYCOCHENODEOXYCHOLIC ACID (M+H)+[-H2O]	ME205740	0.81	1.01	1.73	2.31	0.28	1.19	0.66	0.53
GLYCOCHENODEOXYCHOLIC ACID (M+NA)+	ME205741	0.88	0.90	1.69	2.70	0.26	1.14	0.58	0.51
ADENOSINE 5^-MONOPHOSPHATE (M+H)+	ME205696	0.98	1.05	1.15	2.13	0.53	0.77	0.36	0.99
SPERMIDINE (M+H)+	ME205801	0.61	1.10	1.19	2.22	0.74	1.16	0.64	1.19
SPERMINE (M+H)+	ME205802	0.69	0.86	1.47	1.70	0.85	1.48	0.71	1.60
NICOTINAMIDE (M+H)+	ME205777	0.79	0.94	1.49	1.60	0.89	1.01	0.73	1.30
OLEIC ACID (M+NA)+	ME205781	0.86	0.93	1.28	1.82	0.97	0.77	0.74	1.17
L-HISTIDINE (M+H)+	ME205762	1.00	1.02	0.38	0.87	NA	NA	1.42	1.28
DODECENOYLCARNITINE (*) II M+	ME205727	1.57	1.04	0.92	0.48	0.42	0.48	0.59	0.67
GUANINE (M+H)+	ME205743	1.62	0.67	0.87	0.76	0.60	0.69	0.56	1.03
PANTOTHENIC ACID (M+H)+	ME205791	1.33	1.27	0.48	0.46	0.33	0.29	0.92	1.09
3-HYDROXYLAUROYLCARNITINE (*) (M+H)+	ME205687	1.57	1.00	0.65	0.20	0.77	NA	0.64	0.48
RIBOFLAVIN (M+H)+	ME205797	1.50	0.99	0.62	0.64	0.43	NA	0.88	0.46
CALCIDIOL (M+H)+[-H2O]	ME205709	1.30	1.33	NA	0.42	0.26	1.20	0.56	0.36
GLUCOSE (M+NA)+	ME205737	1.01	1.73	0.49	0.78	NA	0.41	0.43	0.65
PANTOTHENIC ACID (M+NA)+	ME205792	1.32	1.41	0.38	0.78	0.40	0.44	0.61	0.44
KYNURENIC ACID (M+H)+	ME205759	0.76	0.92	1.29	0.47	1.38	1.13	2.02	0.98
OCTENOYLCARNITINE (*) M+	ME205779	0.99	1.00	0.96	0.39	0.55	1.63	1.97	0.56
GLYCEROL MYRISTATE (M+NA)+	ME205738	0.82	0.85	1.17	1.42	1.32	NA	1.17	0.74
HOMOGENTISIC ACID (M+H)+	ME205747	0.78	1.62	1.18	1.13	1.38	0.42	0.36	0.54
URIDINE (M+H)+	ME205820	0.62	1.53	0.09	1.73	1.11	0.87	0.69	0.90
1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID (M+H)+	ME205675	1.31	0.85	0.38	1.23	0.26	1.34	1.08	1.38
THEOPHYLLINE (M+H)+	ME205813	1.12	1.01	0.53	1.16	1.00	1.26	0.07	1.44
16:0 LYSO PC (M+NA)+	ME205679	1.33	0.82	0.50	1.42	0.81	1.15	0.78	0.76
N-CYCLOHEXYLFORMAMIDE (M+H)+	ME205776	1.15	0.87	0.58	1.30	1.12	1.30	0.71	0.89
2-HYDROXY-3-METHYLBUTYRIC ACID (M+NA)+	ME205682	0.97	0.97	1.24	0.62	0.59	2.19	0.89	0.65
CITRIC ACID (M+NA)+	ME205714	1.19	0.84	1.12	0.90	0.71	1.62	0.74	0.76
ISOVALERYLCARNITINE (*) (M+H)+	ME205758	1.33	0.81	0.49	0.41	0.98	0.55	1.63	1.41
PROPIONYLCARNITINE (*) (M+H)+	ME205795	0.82	1.11	0.63	0.72	1.45	0.60	1.64	1.23
BILIVERDIN (M+H)+	ME205702	0.89	1.19	1.43	0.38	0.80	NA	0.98	0.87
TETRADECADIENOYLCARNITINE (*) M+	ME205810	0.99	1.00	2.00	0.22	0.56	0.72	1.21	1.32
LAUROYLCARNITINE (M+H)+	ME205764	1.13	1.00	1.64	0.39	0.83	0.60	1.03	0.97
TETRADECENOYLCARNITINE (*) M+	ME205811	1.17	1.00	1.75	0.30	0.86	0.48	0.88	1.02
LEUKOTRIENE B4 (M+H)+	ME205765	1.35	0.87	1.22	0.57	1.21	0.54	0.91	0.54
PALMITOLEYLCARNITINE (*) M+	ME205789	1.14	1.09	0.95	0.53	1.28	0.70	0.97	0.62
PIPECOLIC ACID (M+H)+	ME205794	1.12	0.88	1.50	1.01	1.03	0.56	1.07	0.82
ELAIDIC ACID (M+H)+	ME205732	1.11	1.02	1.51	0.69	0.99	0.69	0.90	0.73
HEXANOYLCARNITINE (*) M+	ME205744	1.14	1.00	1.37	0.60	1.12	0.68	1.04	0.67
DECENOYLCARNITINE (*) (M+H)+	ME205722	1.24	0.84	1.39	0.31	0.87	1.06	1.47	0.59
DECANOYLCARNITINE (*) (M+H)+	ME205721	1.16	0.86	2.01	0.27	1.15	0.66	1.33	0.52
OCTANOYLCARNITINE (*) (M+H)+	ME205778	1.17	0.87	1.96	0.29	1.18	0.65	1.26	0.51
HYPOXANTHINE (M+H)+	ME205749	0.66	1.55	1.08	1.09	0.48	0.69	1.44	0.39
OLEOYL-GLYCEROL (M+NA)+	ME205782	0.74	1.56	1.20	0.70	0.62	0.64	1.09	0.58
18:0 LYSO-PE (M+H)+	ME205681	0.97	1.37	0.75	0.85	0.75	0.93	0.86	0.50
CHOLINE PHOSPHATE (M+H)+	ME205713	0.76	1.63	0.70	0.64	0.66	0.69	0.78	0.71
ADIPIC ACID (M+NA)+	ME205698	1.15	1.34	0.85	1.13	0.55	1.05	0.37	0.45
SUBERIC ACID (M+NA)+	ME205806	0.70	1.51	0.88	1.11	0.70	1.22	0.63	0.59
N-ACETYLNEURAMINIC ACID (M+H)+	ME205775	0.97	0.86	1.56	0.84	0.35	1.26	1.04	1.55
RAFFINOSE (M+NA)+	ME205796	1.37	0.54	1.31	1.18	0.67	1.19	0.73	1.18
3-(4-HYDROXYPHENYL)LACTIC ACID (M+NA)+	ME205685	0.84	0.85	1.19	0.85	1.50	1.55	0.95	1.22
CYSTATHIONINE (M+H)+	ME205718	0.87	1.08	0.76	0.90	1.18	1.66	0.86	0.84
ISO-BUTYRYLCARNITINE (*) (M+H)+	ME205756	0.68	1.61	0.61	0.63	1.01	0.54	0.92	1.11
BUTYRYLCARNITINE (*) (M+H)+	ME205705	0.94	1.03	0.52	1.16	0.92	0.83	0.98	1.76
URIDINE (M+NA)+	ME205821	0.63	1.34	1.49	0.82	0.78	1.01	0.69	1.37
VALINE (M+NA)+	ME205823	0.53	1.58	1.13	0.72	0.88	0.85	0.89	1.06
ISOLEUCINE (M+H)+	ME205757	0.94	0.92	0.85	0.78	0.82	1.00	1.58	1.55
TYROSINE (M+H)+	ME205817	0.79	0.88	1.00	0.99	1.11	1.28	1.42	1.52
16:0 LYSO PC (M+H)+	ME205678	0.83	1.20	0.99	0.64	0.87	0.81	1.63	0.96
ALPHA-TOCOPHEROL (M+H)+	ME205700	1.00	1.11	1.26	1.00	1.02	0.65	0.67	0.94
OLEIC ACID (M+H)+	ME205780	1.05	1.06	1.10	1.06	0.62	0.82	0.93	1.01
KYNURENINE (M+H)+	ME205760	0.91	0.99	1.03	0.88	1.30	0.85	1.06	1.29
KYNURENINE (M+NA)+	ME205761	0.86	0.97	0.97	1.03	1.40	0.94	1.01	1.33
TRYPTOPHAN (M+NA)+	ME205816	0.96	0.98	0.95	1.24	1.09	0.82	1.06	1.09
DEPHOSPHO-COA (M+H)+	ME205724	0.85	1.17	0.97	1.04	0.86	0.67	1.19	1.20
TRYPTOPHAN (M+H)+	ME205815	0.91	1.01	0.95	1.01	1.07	0.81	1.25	1.23
VALINE (M+H)+	ME205822	0.87	0.97	1.01	0.97	1.22	1.23	1.09	1.11
URIC ACID (M+H)+	ME205819	0.90	1.12	1.12	0.84	1.05	0.85	1.14	0.95
N-ACETYL-DL-SERINE (M+H)+[-H2O]	ME205772	0.88	1.17	0.87	0.85	1.00	0.99	1.07	1.03
1-METHYLXANTHINE (M+H)+	ME205677	0.89	1.03	1.05	0.87	1.05	1.08	1.13	1.15
3-METHYLXANTHINE (M+H)+	ME205689	0.90	1.03	1.05	0.90	1.04	1.05	1.11	1.15
L-TRYPTOPHAN-15N2 [ISTD] (M+H)+	ME205763	1.03	0.98	1.01	1.00	0.97	1.07	0.93	0.99
EPIBRASSINOLIDE [ISTD] (M+H)+	ME205733	1.01	0.99	1.00	0.93	0.98	1.00	1.04	1.04
EPIBRASSINOLIDE [ISTD] (M+NA)+	ME205734	1.01	0.97	1.05	1.00	0.99	0.96	1.02	1.05
ZEATIN [ISTD] (M+H)+	ME205825	1.00	0.99	1.00	1.01	1.02	1.00	1.02	1.01
1-METHYLADENOSINE (M+H)+	ME205676	0.76	1.06	1.31	0.79	1.08	1.08	1.16	1.09
5^-METHYLTHIOADENOSINE (M+H)+	ME205692	0.84	1.10	1.08	0.69	1.08	0.98	1.07	1.32
METHIONINE (M+H)+	ME205769	0.90	1.00	1.18	0.95	0.90	0.97	1.03	1.35
CYTIDINE 5^-DIPHOSPHOCHOLINE (M+K)+	ME205720	1.07	1.26	0.84	0.78	0.96	0.71	0.92	1.07
ORNITHINE (M+H)+	ME205785	0.93	1.18	0.82	0.75	0.68	0.76	1.29	1.25
LYSINE (M+H)+	ME205767	0.89	1.25	0.91	0.82	0.66	0.98	1.07	1.03
LYSINE (M+NA)+	ME205768	0.76	1.28	0.95	0.77	0.66	1.04	1.27	1.17
DODECENOYLCARNITINE (*) M+	ME205728	0.94	0.78	3.26	0.25	0.60	0.93	0.89	1.18
16:0-18:0 PC (M+H)+	ME205680	0.50	2.25	2.00	0.31	0.67	0.51	NA	1.01
4-HYDROXYPHENYLACETIC ACID (M+H)+	ME205691	1.16	0.83	1.83	NA	0.37	0.83	NA	NA
N-ACETYLGLYCINE (M+NA)+	ME205774	0.81	1.17	2.33	NA	0.36	NA	NA	0.20

Factors:

F1	Gender:female \| Glycemic status:diabetic \| Neuropathy:Neuropathy
F2	Gender:female \| Glycemic status:diabetic \| Neuropathy:no neuropathy
F3	Gender:female \| Glycemic status:normoglycemic \| Neuropathy:Neuropathy
F4	Gender:female \| Glycemic status:normoglycemic \| Neuropathy:no neuropathy
F5	Gender:male \| Glycemic status:diabetic \| Neuropathy:Neuropathy
F6	Gender:male \| Glycemic status:diabetic \| Neuropathy:no neuropathy
F7	Gender:male \| Glycemic status:pre-diabetic \| Neuropathy:Neuropathy
F8	Gender:male \| Glycemic status:pre-diabetic \| Neuropathy:no neuropathy

Data matrix