Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for (Study ST000711)

(Analysis AN001110)

Metabolite	Structure	F1	F2	F3	F4	F5	F6
GLUCONIC ACID (M-H)-	ME201037	0.18	0.35	0.17	0.29	6.12	1.62
3-PHOSPHOGLYCERIC ACID (M-H)-	ME201004	NA	1.68	0.16	1.08	NA	NA
GLUTAMIC ACID (M-H)-	ME201040	2.43	1.00	0.54	0.87	2.62	0.76
4-COUMARIC ACID (M-H)-	ME201007	0.68	NA	1.16	1.15	NA	NA
4-HYDROXYPHENYLACETIC ACID (M-H)-	ME201009	NA	0.81	0.43	0.55	0.90	2.97
OMEGA-HYDROXYDODECANOIC ACID (M-H)-	ME201080	0.35	0.61	1.24	1.21	0.46	0.95
1-METHYLURIC ACID (M-H)-	ME200988	NA	NA	0.97	1.24	0.05	0.12
DOCOSAHEXAENOIC ACID (M-H)-	ME201032	0.47	1.38	1.55	1.00	0.27	0.51
ZEATIN [ISTD] (M+CL)-	ME201119	3.30	1.84	0.44	0.74	1.28	0.62
DEOXYCHOLIC ACID (M+CL)-	ME201029	NA	1.00	1.41	0.80	NA	NA
PALMITIC ACID (M-H)-	ME201085	0.62	1.36	1.46	0.77	0.79	0.92
ACETAMINOPHEN (TN TYLENOL) (M-H)-	ME201011	0.27	NA	1.91	0.45	NA	NA
PROSTAGLANDIN E2 (M-H)-	ME201097	0.62	0.82	1.40	0.92	0.62	1.21
DEOXYCHOLIC ACID (M-H)-	ME201030	NA	1.29	0.91	0.75	NA	NA
SEBACIC ACID (M-H)-	ME201101	9.66	0.28	0.19	0.16	0.15	0.13
ASPARTIC ACID (M-H)-	ME201014	0.42	1.38	0.80	0.90	2.38	0.85
PALMITOLEIC ACID (M-H)-	ME201086	0.53	0.97	0.95	0.94	1.33	1.41
3-METHYLXANTHINE (M-H)-	ME201003	NA	1.70	0.43	1.37	NA	0.53
TAURINE (M-H)-	ME201106	0.14	1.07	0.96	1.14	1.18	1.08
OLEIC ACID (M-H)-	ME201079	0.44	1.39	1.53	0.77	0.67	0.95
HYODEOXYCHOLIC ACID (M-H)-	ME201050	1.52	0.79	0.94	0.84	1.51	1.06
2-METHYLMALEIC ACID (M-H)-	ME200999	0.11	0.14	2.86	0.80	0.40	0.51
ARACHIDONIC ACID (M-H)-	ME201013	0.48	1.73	1.22	0.93	0.60	0.90
NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE (M-H)-	ME201078	NA	0.38	1.07	1.39	0.66	0.68
N-OLEOYLGLYCINE (M-H)-	ME201076	0.98	1.24	NA	1.06	NA	0.59
FLAVIN ADENINE DINUCLEOTIDE (M-H)-	ME201035	0.22	1.44	1.06	1.09	0.85	1.07
PANTOTHENIC ACID (M+CL)-	ME201087	0.73	0.76	0.82	1.20	1.11	1.01
5-HYDROXYTRYPTOPHAN (M-H)-	ME201010	NA	1.45	0.36	1.40	1.14	0.81
N-ACETYL-D-TRYPTOPHAN (M-H)-	ME201070	NA	0.68	1.65	0.77	NA	0.54
THYMIDINE (M-H)-	ME201109	0.03	NA	1.13	1.66	0.13	0.41
PHENYLALANINE (M-H)-	ME201089	0.45	1.39	0.75	1.16	1.32	0.81
STEARIC ACID (M-H)-	ME201104	0.56	1.92	1.34	0.80	0.73	0.79
LYSINE (M-H)-	ME201065	0.21	0.99	1.34	1.04	0.76	0.88
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (M-H)-	ME200997	NA	0.73	0.80	1.45	0.59	0.67
THYMINE (M-H)-	ME201110	0.10	0.55	0.92	1.07	1.11	1.29
N-ACETYL-DL-METHIONINE (M-H)-	ME201071	0.65	1.45	0.92	0.96	1.11	1.15
XANTHOSINE (M-H)-	ME201117	0.49	0.90	0.67	1.24	1.13	1.27
HEXACOSANOIC ACID (M-H)-	ME201048	0.53	1.66	1.08	0.90	1.06	0.96
2^-DEOXYINOSINE (M-H)-	ME200995	0.07	NA	2.14	0.94	0.50	0.97
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-	ME201060	1.84	0.89	0.64	0.93	1.53	0.98
CHOLIC ACID (M+CL)-	ME201020	NA	1.00	1.78	0.48	NA	NA
CIS-11-EICOSENOIC ACID (M-H)-	ME201022	0.44	3.40	1.21	0.70	0.51	0.57
CHOLIC ACID (M-H)-	ME201021	NA	1.72	1.47	0.57	0.24	NA
KYNURENINE (M-H)-	ME201056	0.22	1.22	0.48	1.33	0.98	1.09
LINOLEIC ACID (M-H)-	ME201064	0.47	0.84	1.68	0.71	0.75	1.14
BEHENIC ACID (M-H)-	ME201016	0.58	1.46	1.19	0.91	0.78	1.01
DECANOIC ACID (M-H)-	ME201027	NA	NA	1.14	0.83	0.95	NA
MANNITOL (M-H)-	ME201067	2.23	NA	0.45	1.42	NA	NA
INDOLE-3-ACETIC ACID (M-H)-	ME201052	NA	0.74	0.29	0.34	1.08	2.61
BILIVERDIN (M-H)-	ME201018	NA	NA	1.49	0.91	1.18	0.90
GLUCOSE (M+CL)-	ME201038	0.53	0.29	1.62	1.08	0.29	0.33
LEUKOTRIENE B4 (M-H)-	ME201062	0.27	NA	2.14	0.92	0.39	0.36
N-ACETYL-L-LEUCINE (M-H)-	ME201073	0.92	0.45	0.87	1.09	1.01	1.36
THYMIDINE (M+CL)-	ME201108	0.22	NA	0.69	1.99	0.17	0.25
TRICOSANOIC ACID (M-H)-	ME201112	0.51	0.91	1.21	1.04	0.73	1.02
PHTHALIC ACID (M-H)-	ME201091	1.29	0.58	1.31	0.95	0.61	0.87
THYROTROPIN RELEASING HORMONE (M+CL)-	ME201111	0.50	1.88	1.80	0.71	0.26	0.13
AZELAIC ACID (M-H)-	ME201015	1.22	2.04	0.90	0.97	0.54	0.74
N-ACETYL-L-PHENYLALANINE (M-H)-	ME201074	0.43	0.88	1.38	1.07	0.47	0.65
CITRULLINE (M-H)-	ME201023	NA	0.91	0.37	1.51	NA	0.97
3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)-	ME201000	0.63	0.92	1.38	1.05	0.50	0.72
ORNITHINE (M-H)-	ME201081	0.16	0.70	1.12	1.13	0.96	1.14
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-	ME200996	0.87	1.30	1.42	0.88	0.49	0.76
SERINE (M-H)-	ME201102	0.31	0.50	1.35	1.12	0.88	0.75
L-HISTIDINE (M-H)-	ME201058	0.14	1.26	1.11	1.08	1.03	0.92
INOSINE 5^-DIPHOSPHATE (M-H)+[-H2O]	ME201054	NA	0.97	0.97	1.02	NA	1.07
16:0 LYSO PC (M+CL)-	ME200990	NA	NA	1.76	1.08	0.08	NA
PANTOTHENIC ACID (M-H)-	ME201088	0.69	0.85	0.91	1.25	0.85	0.88
2^-DEOXYINOSINE (M+CL)-	ME200994	0.29	NA	1.04	1.36	0.44	0.96
ERUCIC ACID (M-H)-	ME201034	0.70	1.31	1.23	1.05	0.38	0.78
SUBERIC ACID (M-H)-	ME201105	1.24	1.09	0.94	0.99	NA	0.91
CORTISONE (M+CL)-	ME201025	0.85	1.24	1.21	0.74	1.05	1.25
DETHIOBIOTIN (2M-H)-	ME201031	0.43	0.29	0.97	1.02	1.12	1.36
M-HYDROXYMANDELIC ACID (M-H)-	ME201066	0.10	0.31	1.23	1.52	NA	1.31
LIGNOCERIC ACID (M-H)-	ME201063	0.68	1.22	1.12	0.92	0.98	1.08
MYRISTOLEIC ACID (M-H)-	ME201069	0.58	0.97	1.24	0.71	1.20	1.41
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (M+CL)-	ME201019	NA	1.64	0.95	0.75	0.54	0.89
4-ACETAMINOPHEN SULFATE (M-H)-	ME201006	0.04	NA	0.76	1.40	NA	NA
4-HYDROXYBENZOIC ACID (M-H)-	ME201008	2.41	0.23	1.21	0.71	0.94	0.95
PROSTAGLANDIN E2 (M+CL)-[-H2O]	ME201096	0.21	1.29	0.50	1.36	0.64	1.57
EPIBRASSINOLIDE [ISTD] (M+CL)-	ME201033	0.95	0.95	1.02	1.05	0.92	0.94
OXALIC ACID (M-H)-	ME201082	NA	1.03	1.64	0.02	NA	0.03
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-	ME201059	1.56	1.28	0.63	0.98	1.48	0.92
GLYCOCHOLIC ACID (M-H)-	ME201045	0.23	0.19	3.34	0.11	0.04	0.09
OXALOACETIC ACID (M-H)-[-H2O]	ME201083	0.96	1.04	0.95	0.97	1.22	1.03
DEHYDROASCORBIC ACID (M+CL)-	ME201028	4.17	1.29	0.94	0.81	0.41	0.47
18:0 LYSO-PE (M-H)-	ME200992	0.12	2.17	0.68	0.94	1.00	1.63
KYNURENIC ACID (M-H)-	ME201055	1.15	NA	0.06	0.34	2.19	2.09
GLUCURONIC ACID (M-H)-	ME201039	1.13	NA	0.31	0.41	3.65	0.86
LAURIC ACID (M-H)-	ME201061	0.45	0.88	0.86	1.29	0.89	0.91
GLYCINE (M-H)-	ME201043	NA	0.90	0.77	1.22	NA	0.95
HEPTADECANOIC ACID (M-H)-	ME201047	0.79	1.41	1.10	0.93	0.89	0.95
GLUTATHIONE (OXIDIZED) (M-H)-	ME201042	NA	0.17	1.08	1.15	NA	NA
L-ARGININE (M-H)-	ME201057	0.18	1.36	0.92	1.19	1.07	0.88
PIMELIC ACID (M-H)-	ME201093	1.76	NA	0.85	0.71	NA	NA
3-METHYL-2-OXOPENTANOIC ACID (M-H)-	ME201002	2.57	0.73	0.73	0.90	0.80	1.10
TRYPTOPHAN (2M-H)-	ME201114	0.47	1.52	0.74	1.44	0.95	0.64
THEOPHYLLINE (M-H)-	ME201107	2.20	0.48	0.75	1.07	NA	NA
GLUTARIC ACID (M-H)-	ME201041	0.19	0.64	0.88	1.00	1.38	1.61
XANTHOSINE 5^-PHOSPHATE (M-H)-	ME201118	2.47	NA	0.56	0.30	1.46	1.17
HOMOVANILLIC ACID (2M-H)-	ME201049	0.68	0.94	1.00	1.00	1.15	1.17
TRYPTOPHAN (M-H)-	ME201115	0.74	1.43	0.89	1.08	1.05	0.84
10-HYDROXYDECANOIC ACID (M-H)-	ME200989	1.18	NA	NA	1.14	NA	0.54
N-ACETYLNEURAMINIC ACID (M-H)-	ME201075	0.30	1.37	0.60	1.45	0.55	0.43
N-ACETYL-L-CYSTEINE (M-H)-	ME201072	NA	NA	NA	0.56	0.16	1.72
URIDINE-5-MONOPHOSPHATE (M-H)-	ME201116	0.51	0.96	0.92	1.36	0.11	NA
D-GLUCOSE 6-PHOSPHATE (M-H)-	ME201026	2.70	1.01	0.12	0.16	NA	NA
TRIDECANOIC ACID (M-H)-	ME201113	0.85	1.19	1.06	0.99	1.06	0.85
ZEATIN [ISTD] (M-H)-	ME201120	2.52	1.62	0.62	0.84	1.10	0.74
SALICYLATE #2 (M-H)-	ME201100	0.46	1.72	0.58	1.08	NA	NA
CORTISOL (M+CL)-	ME201024	0.44	0.82	0.69	2.10	0.55	0.80
16:0-18:0 PC (M+CL)-	ME200991	1.06	0.93	0.81	1.31	0.74	1.11
INOSINE (M-H)-	ME201053	0.29	NA	1.11	1.02	0.74	1.10
ARACHIDIC ACID (M-H)-	ME201012	0.51	1.58	1.39	0.87	0.57	0.83
NERVONIC ACID (M-H)-	ME201077	0.78	1.63	1.09	0.90	0.79	0.99
MYRISTIC ACID (M-H)-	ME201068	0.77	0.87	1.23	0.89	1.00	1.12
PHYTANIC ACID (M-H)-	ME201092	0.36	NA	2.76	0.87	0.54	NA
GENTISURIC ACID (2M-H)-	ME201036	NA	NA	1.02	1.61	0.35	0.61
PHENYLPYRUVIC ACID (M-H)-	ME201090	5.96	1.18	0.50	0.46	0.95	1.05
STACHYOSE (M+CL)-	ME201103	0.54	0.70	1.52	0.96	0.71	0.63

Factors:

F1	M. abscessus:no \| NTM pulmonary disease:no \| pre-infection sample:no
F2	M. abscessus:no \| NTM pulmonary disease:no \| pre-infection sample:yes
F3	M. abscessus:no \| NTM pulmonary disease:yes \| pre-infection sample:no
F4	M. abscessus:no \| NTM pulmonary disease:yes \| pre-infection sample:yes
F5	M. abscessus:yes \| NTM pulmonary disease:yes \| pre-infection sample:no
F6	M. abscessus:yes \| NTM pulmonary disease:yes \| pre-infection sample:yes

Data matrix