Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for Microbial ecology of nontuberculous mycobacteria (NTM) in cystic fibrosis (CF) sputum (Study ST000711)

Reversed phase POSITIVE ION MODE (Analysis AN001111)

Metabolite	Structure	F1	F2	F3	F4	F5	F6
PROLINE (M+NA)+	ME201218	12.08	0.57	0.45	0.50	0.26	0.39
SEBACIC ACID (M+H)+[-H2O]	ME201225	11.08	0.31	0.13	0.18	0.06	0.15
MANNITOL (M+NA)+	ME201199	6.43	0.70	0.24	0.30	NA	0.27
SEBACIC ACID (M+NA)+	ME201226	8.48	0.20	0.09	0.14	0.09	0.10
GLUCOSE (M+NA)+	ME201167	3.61	4.59	0.91	0.19	0.01	0.08
CAFFEINE (M+H)+	ME201147	1.14	4.82	0.98	1.01	0.04	0.01
OLEAMIDE (M+H)+	ME201211	0.53	4.49	0.88	0.71	0.46	0.46
INDOLE-3-ACETIC ACID (M+H)+	ME201181	NA	0.60	0.25	0.39	1.08	3.86
GLYCEROL MYRISTATE (M+NA)+	ME201169	0.29	0.48	1.70	0.34	1.12	2.54
OLEOYL-GLYCEROL (M+H)+	ME201213	0.75	0.70	0.89	0.28	2.19	2.60
OLEOYL-GLYCEROL (M+NA)+	ME201214	0.17	0.79	0.86	0.26	2.19	3.40
KYNURENIC ACID (M+H)+	ME201186	1.82	0.14	0.13	0.42	2.73	2.39
LEVORPHANOL (M+H)+	ME201194	0.30	0.33	0.79	0.51	2.95	1.39
D-GALACTOSAMINE (M+H)+	ME201155	1.84	0.41	0.88	NA	NA	NA
PROLINE (M+H)+	ME201217	2.19	0.06	1.61	1.08	0.03	0.05
HYPOXANTHINE (M+NA)+	ME201178	1.92	0.13	0.75	0.85	1.26	1.09
OLEIC ACID (M+H)+	ME201212	2.52	0.92	0.73	0.74	1.19	1.16
TYROSINE (M+H)+	ME201238	2.32	0.60	0.91	0.66	1.04	1.36
6-HYDROXYNICOTINIC ACID (M+H)+	ME201136	3.22	NA	0.46	2.02	0.38	0.23
CARNITINE (M+H)+	ME201148	2.54	0.09	0.21	1.62	0.70	0.28
GLYCOCHOLIC ACID (M+H)+	ME201172	0.29	0.22	3.60	0.11	0.06	0.10
GLYCOCHOLIC ACID (M+H)+[-H2O]	ME201173	0.33	0.14	3.23	0.09	0.04	0.05
CADAVERINE (M+H)+	ME201146	0.14	0.36	2.56	0.36	0.32	0.75
DGDP (M+H)+	ME201161	NA	NA	2.20	0.98	0.23	0.35
N-ACETYLNEURAMINIC ACID (M+H)+	ME201207	0.14	0.32	2.34	0.61	0.03	0.24
GLYCOCHOLIC ACID (M+NA)+	ME201174	0.17	0.09	2.21	0.05	NA	NA
SUCROSE (M+NA)+	ME201230	0.01	0.67	1.46	NA	NA	0.00
PROSTAGLANDIN E2 (M+H)+	ME201219	NA	NA	1.39	0.33	NA	0.17
ACETAMINOPHEN (TN TYLENOL) (M+H)+	ME201137	0.48	NA	1.50	0.50	NA	NA
TAUROCHOLIC ACID (M+H)+[-H2O]	ME201232	0.31	NA	1.53	0.09	NA	NA
THYMIDINE (M+H)+	ME201234	NA	0.53	0.79	1.90	NA	NA
ADENOSINE 5^-MONOPHOSPHATE (M+H)+	ME201139	0.57	0.83	0.54	1.52	0.26	NA
CITRULLINE (M+NA)+	ME201153	0.68	0.87	0.95	1.30	0.38	0.47
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+	ME201144	1.02	NA	1.11	0.97	NA	NA
MALIC ACID (M+NA)+	ME201198	1.08	0.36	NA	1.19	NA	NA
INOSINE 5^-PHOSPHATE (M+H)+	ME201182	NA	NA	0.65	1.38	0.83	0.83
SPERMIDINE (M+H)+	ME201227	0.19	0.10	0.71	1.22	0.95	1.98
LEUKOTRIENE B4 (M+NA)+	ME201193	NA	1.47	1.54	0.64	0.17	0.27
PROSTAGLANDIN E2 (M+NA)+	ME201221	0.91	0.58	1.36	0.90	0.21	1.15
CYTIDINE 5^-DIPHOSPHOCHOLINE (M+H)+	ME201154	0.36	1.14	1.39	1.07	0.51	0.56
L-HISTIDINE (M+NA)+	ME201191	0.43	1.32	1.33	1.03	0.66	0.66
PROSTAGLANDIN E2 (M+H)+[-H2O]	ME201220	0.45	0.89	1.71	0.93	0.23	0.60
FLUCYTOSINE (M+H)+	ME201165	0.51	0.83	1.78	0.84	0.84	0.50
EICOSADIENOYLCARNITINE (*) (M+H)+	ME201162	0.51	0.72	1.63	0.89	0.74	0.75
STACHYOSE (M+NA)+	ME201229	0.57	0.73	1.42	1.02	0.63	0.82
LUMICHROME (M+H)+	ME201195	NA	0.45	1.84	0.91	0.46	0.44
N-ACETYL-L-PHENYLALANINE (M+H)+	ME201206	0.15	0.71	1.32	1.25	0.38	0.58
16:0 LYSO PC (M+H)+	ME201122	0.11	0.65	1.42	1.31	0.56	0.34
16:0 LYSO PC (M+NA)+	ME201123	0.14	0.80	1.38	1.30	0.45	0.41
CHOLINE M+	ME201151	0.64	0.65	1.65	1.20	0.09	0.18
GLUTARYLCARNITINE (*) (M+H)+	ME201168	0.86	0.85	1.98	0.49	0.12	0.16
CARNOSINE (M+H)+	ME201149	1.11	1.34	0.93	0.74	1.77	0.91
ISOLEUCINE (M+NA)+	ME201184	1.34	0.64	0.83	1.01	1.22	1.16
L-TRYPTOPHAN-15N2 [ISTD] (M+H)+	ME201192	1.38	1.14	0.81	0.94	1.34	0.98
ZEATIN [ISTD] (M+H)+	ME201244	1.42	1.19	0.85	0.93	1.19	0.98
GAMMA-LINOLENIC ACID (M+NA)+	ME201166	1.37	0.97	1.03	0.84	1.25	1.02
TRYPTOPHAN (M+NA)+	ME201237	1.30	0.97	0.98	0.95	1.09	0.95
HYPOXANTHINE (M+H)+	ME201177	0.62	0.29	1.15	1.13	1.00	0.97
ELAIDIC ACID (M+H)+	ME201163	0.64	NA	1.27	0.91	0.89	1.05
XANTHINE (M+H)+	ME201242	0.77	NA	1.20	0.85	1.04	1.17
ISOVALERYLCARNITINE (*) (M+H)+	ME201185	0.59	0.64	1.21	1.10	0.74	1.17
BILIVERDIN (M+H)+	ME201143	0.33	0.61	1.14	0.98	1.11	1.22
DETHIOBIOTIN (2M+H)+	ME201159	0.53	0.43	0.97	1.00	1.05	1.35
5-OXOPROLINE (M+H)+	ME201135	0.93	NA	0.99	0.74	1.53	1.29
VALINE (M+H)+	ME201241	0.65	0.34	0.77	1.12	1.46	1.13
16:0-18:0 PC (M+NA)+	ME201125	1.00	0.49	1.34	1.13	0.97	0.69
5^-METHYLTHIOADENOSINE (M+H)+	ME201133	1.04	0.76	1.20	1.02	0.79	0.81
N-ACETYL-L-LEUCINE (M+H)+	ME201205	0.78	0.41	0.77	1.31	0.84	1.14
KYNURENINE (M+H)+	ME201187	0.44	0.93	0.73	1.40	0.84	0.88
OCTANOYLCARNITINE (*) (M+H)+	ME201210	0.39	0.78	0.89	1.42	0.52	0.84
DETHIOBIOTIN (M+H)+	ME201160	0.45	0.63	0.89	1.33	1.07	0.92
STACHYOSE (M+K)+	ME201228	0.72	0.64	0.80	1.40	0.97	0.83
THEOBROMINE (M+H)+	ME201233	0.71	0.81	0.78	1.50	0.87	0.67
NICOTINIC ACID (M+H)+	ME201209	1.01	1.04	1.14	0.90	0.79	1.21
25-HYDROXYCHOLESTEROL (M+H)+[-H2O]	ME201130	0.90	1.08	1.02	1.04	0.80	1.00
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+	ME201145	0.97	0.98	1.00	1.04	1.02	0.88
HEXANOYLCARNITINE (*) M+	ME201175	0.71	1.17	0.94	1.21	0.52	0.89
XANTHOSINE (M+H)+	ME201243	0.79	0.89	0.92	1.19	0.56	1.17
ACETYLCARNITINE (M+H)+	ME201138	0.75	1.00	0.91	1.00	0.98	1.38
CHOLESTEROL (M+H)+[-H2O]	ME201150	0.77	0.86	0.91	1.03	1.31	1.14
METHIONINE (M+H)+	ME201200	0.71	0.78	0.90	0.98	1.36	1.25
L-ARGININE (M+NA)+	ME201189	0.42	1.21	0.92	1.09	1.03	1.12
N-ACETYL-DL-METHIONINE (M+H)+	ME201202	0.58	1.32	0.99	1.00	1.03	1.08
N-ACETYL-DL-METHIONINE (M+H)+[-H2O]	ME201203	0.56	1.33	0.90	1.02	1.16	1.12
16:0-18:0 PC (M+H)+	ME201124	0.70	0.87	0.97	1.14	1.14	0.85
18:0 LYSO-PE (M+NA)+	ME201128	0.49	0.93	1.09	1.14	1.06	0.75
PANTOTHENIC ACID (M+H)+	ME201216	0.63	0.76	0.99	1.17	0.88	1.00
ISOLEUCINE (M+H)+	ME201183	0.81	0.81	1.06	1.01	1.04	1.07
TRYPTOPHAN (M+H)+	ME201236	0.64	1.00	1.13	1.05	0.86	0.94
1-METHYLXANTHINE (M+H)+	ME201121	0.69	0.95	1.11	1.01	0.98	1.00
3-METHYLXANTHINE (M+H)+	ME201132	0.70	0.92	1.09	1.04	0.97	0.98
LYSINE (M+H)+	ME201196	0.33	1.14	1.22	1.03	0.96	0.87
LYSINE (M+NA)+	ME201197	0.32	0.92	1.19	1.11	0.87	0.87
18:0 LYSO-PE (M+H)+	ME201127	0.43	0.93	0.95	1.13	1.15	1.03
ORNITHINE (M+H)+	ME201215	0.27	0.86	1.08	1.11	1.00	1.09
ETHANOLAMINE PHOSPHATE (M+H)+	ME201164	NA	0.92	0.69	1.20	1.40	0.71
NAD (M+H)+	ME201208	0.19	0.65	1.32	1.21	0.68	0.86
THYMINE (M+H)+	ME201235	0.07	0.29	1.29	1.14	0.83	1.13
18:0 LYSO-PE (2M+NA)+	ME201126	NA	0.71	0.99	1.04	0.89	1.18
20:0 LYSO PC (M+NA)+	ME201129	NA	0.77	1.32	0.82	0.55	1.13
DESMOSTEROL (M+H)+[-H2O]	ME201158	NA	0.91	1.26	0.98	1.06	0.77
N-ACETYL-DL-SERINE (M+H)+[-H2O]	ME201204	NA	1.03	1.12	0.89	1.16	0.94
HOMOSERINE (M+NA)+	ME201176	NA	0.95	0.96	1.32	0.38	0.75
UROCANIC ACID (M+H)+	ME201240	NA	0.88	0.95	1.18	0.86	0.61
UDP-N-ACETYL-D-GALACTOSAMINE (M+NA)+	ME201239	NA	1.25	0.86	1.13	0.71	0.84
5-HYDROXYTRYPTOPHAN (M+H)+	ME201134	0.22	1.17	1.03	1.22	0.79	0.88
ALPHA-TOCOPHEROL (M+H)+	ME201140	0.20	1.14	0.91	1.30	0.84	0.83
L-ARGININE (M+H)+	ME201188	1.20	1.75	0.90	1.04	0.20	0.16
AZELAIC ACID (M+H)+[-H2O]	ME201141	1.40	2.67	0.82	0.86	0.54	0.58
AZELAIC ACID (M+NA)+	ME201142	1.79	2.12	0.90	0.91	0.75	0.27
3-HYDROXYLAUROYLCARNITINE (*) (M+H)+	ME201131	0.47	2.85	0.93	1.20	0.60	0.67
CITRIC ACID (M+NA)+	ME201152	1.31	1.93	1.48	0.46	0.52	1.11
DECANOIC ACID (2M+NA)+	ME201156	0.17	1.65	1.18	0.89	0.88	1.24
L-HISTIDINE (M+H)+	ME201190	0.65	1.82	1.24	0.92	0.68	0.66
N-ACETYL-D-MANNOSAMINE (M+H)+	ME201201	0.69	2.19	1.00	0.79	0.85	1.20
RAFFINOSE (M+NA)+	ME201224	1.39	3.05	1.01	0.04	NA	0.02
DEOXYCHOLIC ACID (M+NA)+	ME201157	NA	2.42	1.09	0.65	0.36	NA
PURINE (M+H)+	ME201222	NA	2.44	0.34	0.22	NA	NA

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