Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for Metabolic profiling of cyst fluid from patients with Intraductal Pancreatic Mucinous Neoplasm (Study ST000713)

Reversed phase POSITIVE ION MODE (Analysis AN001114)

Metabolite	Structure	F1	F2	F3	F4	F5
CARNITINE (M+H)+	ME201454	7.43	0.40	0.09	0.53	0.30
SPERMIDINE (M+H)+	ME201574	0.08	0.22	7.83	0.17	0.09
GLYCEROL MYRISTATE (M+NA)+	ME201497	0.31	0.20	6.90	0.52	0.49
OLEOYL-GLYCEROL (M+NA)+	ME201553	0.05	0.18	6.93	0.23	0.47
PROLINE (M+H)+	ME201564	0.15	0.14	6.90	0.26	0.34
THEOBROMINE (M+NA)+	ME201582	1.95	3.26	0.45	0.32	0.69
4-ACETAMINOPHEN SULFATE (M+H)+	ME201429	1.16	1.35	1.43	NA	0.05
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+H)+	ME201558	2.02	0.49	3.21	0.03	0.21
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+NA)+	ME201559	1.41	0.82	3.52	0.06	0.14
URIDINE (M+NA)+	ME201595	0.61	0.99	3.60	0.57	0.99
CAFFEINE (M+H)+	ME201453	1.12	1.11	2.84	0.51	1.29
HYPOXANTHINE (M+H)+	ME201507	0.93	0.88	3.27	0.42	1.41
HYPOXANTHINE (M+NA)+	ME201508	1.00	0.93	2.28	0.87	0.81
CARNOSINE (M+H)+	ME201455	0.51	1.58	2.29	0.58	0.96
ELAIDIC ACID (M+H)+	ME201486	0.44	1.18	2.84	0.72	0.89
GLYCEROL MYRISTATE (M+H)+[-H2O]	ME201496	NA	0.28	2.42	0.77	NA
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M+H)+	ME201557	0.37	0.30	3.32	NA	0.01
DECANOIC ACID (2M+NA)+	ME201475	NA	0.27	3.21	0.47	0.79
OLEOYL-GLYCEROL (M+H)+	ME201551	0.21	NA	3.40	0.80	0.40
5^-METHYLTHIOADENOSINE (M+H)+	ME201433	0.57	0.85	4.18	0.76	0.41
GUANOSINE (M+H)+	ME201503	0.42	1.38	3.69	0.86	0.03
ACETAMINOPHEN (TN TYLENOL) (M+NA)+	ME201439	0.57	1.32	2.50	0.30	NA
ACETAMINOPHEN (TN TYLENOL) (M+H)+	ME201438	0.63	1.63	3.35	0.13	NA
URIDINE (M+H)+	ME201594	NA	1.26	3.26	0.16	NA
N-ACETYL-DL-SERINE (M+H)+	ME201534	4.74	NA	0.42	0.31	0.79
ISO-BUTYRYLCARNITINE (*) (M+H)+	ME201512	3.54	NA	1.25	0.68	0.60
PROPIONYLCARNITINE (*) (M+H)+	ME201565	3.40	0.01	0.68	0.83	0.78
SEBACIC ACID (M+NA)+	ME201571	2.76	NA	0.39	0.76	1.02
ACETYLCARNITINE (M+H)+	ME201440	2.75	NA	0.12	0.95	0.23
KYNURENIC ACID (M+H)+	ME201516	2.47	NA	NA	0.73	0.67
CHOLIC ACID (M+NA)+	ME201461	2.96	NA	NA	0.01	0.03
DEOXYCHOLIC ACID (M+NA)+	ME201478	3.45	0.08	NA	0.51	0.46
OMEPRAZOLE SULFONE (M+H)+	ME201555	3.30	NA	0.41	0.14	1.01
GLUCOSE (M+NA)+	ME201491	0.51	2.02	0.26	0.23	2.60
THROMBOXANE B2 (M+NA)+	ME201585	NA	0.28	0.65	0.66	3.09
BILIVERDIN (M+NA)+	ME201450	0.44	NA	NA	0.40	2.19
LANOSTEROL (M+NA)+	ME201522	0.71	NA	NA	0.13	2.17
DESMOSTEROL (M+H)+[-H2O]	ME201480	NA	NA	0.07	0.31	2.15
GLYCOCHOLIC ACID (M+NA)+	ME201502	0.24	NA	NA	0.12	1.84
ADIPIC ACID (M+NA)+	ME201443	0.74	0.06	0.54	0.17	2.65
5-OXOPROLINE (M+H)+	ME201437	0.83	0.13	0.08	0.42	2.82
BILIVERDIN (M+H)+	ME201449	0.89	0.02	0.00	0.44	2.82
FLUCYTOSINE (M+H)+	ME201489	0.41	0.36	0.23	0.31	2.82
METHYL BETA-D-GALACTOSIDE (M+NA)+	ME201527	0.37	NA	NA	0.51	2.62
N-ACETYL-DL-SERINE (M+H)+[-H2O]	ME201535	NA	0.18	0.06	0.40	2.58
ADENOSINE 5^-MONOPHOSPHATE (M+H)+	ME201442	0.09	NA	NA	0.03	2.92
GLYCOCHOLIC ACID (M+H)+	ME201500	0.59	0.04	0.06	0.20	3.37
GLYCOCHOLIC ACID (M+H)+[-H2O]	ME201501	0.49	NA	0.06	0.19	3.11
GLUTARYLCARNITINE (*) (M+H)+	ME201493	1.65	0.28	0.55	0.43	1.93
PANTOTHENIC ACID (M+NA)+	ME201561	1.47	0.21	0.55	0.42	2.23
CREATINE (M+H)+	ME201470	0.59	NA	0.99	0.76	2.37
THEOPHYLLINE (M+H)+	ME201583	0.92	NA	1.18	0.70	1.79
CYSTATHIONINE (M+H)+	ME201471	1.32	0.95	0.30	0.92	1.17
OLEIC ACID (M+H)+	ME201549	1.02	0.87	0.43	1.05	1.12
DIPALMITOYL-GLYCEROL (M+NA)+	ME201482	1.77	1.19	0.65	1.00	0.80
HIPPURIC ACID (M+NA)+	ME201506	1.43	1.01	0.64	0.96	1.12
3-HYDROXYBENZALDEHYDE (M+H)+[-H2O]	ME201426	1.50	1.16	0.74	0.97	0.92
HIPPURIC ACID (M+H)+	ME201505	1.47	1.11	0.70	1.00	0.91
CHOLESTEROL (M+H)+[-H2O]	ME201456	1.78	0.45	0.33	0.95	1.22
INDOLE-3-ACETIC ACID (M+H)+	ME201510	1.60	0.71	0.27	0.83	1.49
INDOLE-3-ACETIC ACID (M+NA)+	ME201511	1.55	0.71	0.32	0.82	1.51
3-(4-HYDROXYPHENYL)LACTIC ACID (M+NA)+	ME201423	1.53	NA	0.44	0.94	1.09
DODECENOYLCARNITINE (*) II M+	ME201483	1.79	0.05	NA	0.98	1.07
THYROXINE (M+H)+	ME201588	1.57	0.34	NA	0.99	1.04
CORTISONE (M+H)+	ME201469	2.23	0.75	0.20	1.09	0.76
NONANOIC ACID (M+NA)+	ME201545	1.52	0.72	NA	1.04	0.63
SUBERIC ACID (M+H)+[-H2O]	ME201575	2.19	0.33	1.53	0.63	1.14
SUBERIC ACID (M+NA)+	ME201576	2.02	0.47	1.19	0.76	1.17
PANTOTHENIC ACID (M+H)+	ME201560	1.91	0.36	0.90	0.61	1.59
AZELAIC ACID (M+H)+[-H2O]	ME201447	1.63	0.31	1.25	0.82	1.24
AZELAIC ACID (M+NA)+	ME201448	1.45	0.40	1.19	0.79	1.33
OMEPRAZOLE (M+H)+	ME201554	2.27	NA	1.14	0.23	0.37
HEXANOYLCARNITINE (*) M+	ME201504	2.56	0.20	1.64	0.90	0.72
OCTANOYLCARNITINE (*) (M+H)+	ME201546	2.74	0.13	1.10	1.01	0.66
OCTENOYLCARNITINE (*) M+	ME201547	2.44	0.13	1.08	0.89	0.96
RIBOFLAVIN (M+H)+	ME201568	1.31	NA	NA	0.43	1.13
N-ACETYL-L-LEUCINE (M+NA)+	ME201537	0.81	NA	NA	0.64	1.18
5-HYDROXYTRYPTOPHAN (M+H)+	ME201436	0.73	NA	NA	0.52	1.57
PROSTAGLANDIN E2 (M+H)+	ME201566	0.83	NA	0.26	0.48	1.65
RAFFINOSE (M+NA)+	ME201567	0.22	0.23	0.31	0.84	2.01
16:0-18:0 PC (M+H)+	ME201416	0.15	0.19	0.03	1.17	2.15
DIPALMITOYL-GLYCEROL (M+H)+[-H2O]	ME201481	0.36	0.13	NA	1.28	1.95
1-AMINOCYCLOPROPANE-1-CARBOXYLIC ACID (M+H)+	ME201411	0.46	NA	0.44	0.90	1.47
ETHYLMALONIC ACID (M+NA)+	ME201488	0.02	NA	0.16	0.82	1.72
NAPROXEN (M+H)+	ME201541	NA	0.00	NA	1.11	1.45
ISOVALERYLCARNITINE (*) (M+H)+	ME201515	0.67	NA	NA	1.20	0.77
N-ACETYL-L-LEUCINE (M+H)+	ME201536	0.48	NA	NA	1.22	1.03
16:0 LYSO PC (M+NA)+	ME201415	0.53	0.03	0.21	1.64	1.15
N-ACETYLNEURAMINIC ACID (M+NA)+	ME201540	0.38	NA	0.24	1.29	1.27
LYSINE (M+NA)+	ME201525	0.72	0.72	0.28	1.29	1.04
25-HYDROXYCHOLESTEROL (M+H)+[-H2O]	ME201422	0.73	0.27	0.35	1.25	1.04
TYROSINE (M+NA)+	ME201592	0.98	0.32	0.28	1.28	1.11
ASPARAGINE (M+H)+	ME201446	0.56	0.49	0.96	0.98	1.36
1-METHYLXANTHINE (M+H)+	ME201413	0.36	0.58	0.39	1.15	1.40
3-METHYLXANTHINE (M+H)+	ME201428	0.40	0.61	0.40	1.15	1.38
TRYPTOPHAN (M+H)+	ME201589	0.55	0.62	0.52	1.23	1.21
PHENYLALANINE (M+H)+	ME201562	0.57	0.50	0.65	1.15	1.19
TRYPTOPHAN (M+NA)+	ME201590	0.52	0.61	0.73	1.10	1.28
SUCROSE (M+NA)+	ME201577	0.68	1.28	NA	1.13	0.88
EPINEPHRINE (M+H)+	ME201487	0.03	1.54	0.18	0.65	2.00
L-ARGININE (M+NA)+	ME201519	0.20	1.93	0.22	0.87	1.49
CYSTATHIONINE (M+NA)+	ME201473	0.86	1.29	NA	0.30	2.24
ORNITHINE (M+H)+	ME201556	1.18	1.23	0.35	0.55	1.83
L-HISTIDINE (M+NA)+	ME201520	NA	0.54	NA	0.91	1.21
CORTICOSTERONE (M+H)+	ME201465	NA	0.86	0.23	0.66	1.53
CHOLESTEROL HYDROGEN SULFATE M+H	ME201457	NA	0.82	NA	0.68	1.51
CYSTATHIONINE (M+H)+[-H2O]	ME201472	NA	0.82	NA	0.62	1.70
ISOLEUCINE (M+H)+	ME201513	0.73	1.17	0.40	0.79	1.65
VALINE (M+NA)+	ME201598	0.62	0.99	0.42	0.83	1.55
5-AMINOPENTANOIC ACID (M+H)+	ME201434	0.58	0.94	0.36	0.78	1.82
VALINE (M+H)+	ME201597	0.65	1.12	0.48	0.70	1.85
GLUCOSE (2M+NA)+	ME201490	0.65	0.97	0.10	0.89	1.46
LYSINE (M+H)+	ME201524	0.79	0.86	0.41	0.93	1.45
4-HYDROXY-L-PROLINE (M+H)+	ME201431	0.79	1.53	0.37	0.79	1.46
ISOLEUCINE (M+NA)+	ME201514	0.57	1.14	0.53	0.98	1.28
L-ARGININE (M+H)+	ME201518	0.49	1.38	0.35	1.02	1.35
1-METHYLADENOSINE (M+H)+	ME201412	NA	0.78	0.67	0.80	1.88
TYROSINE (M+H)+	ME201591	0.71	0.54	0.45	0.87	1.70
METHIONINE (M+H)+	ME201526	0.40	0.89	0.56	0.71	1.96
CHOLINE PHOSPHATE (M+H)+	ME201463	0.47	0.56	0.65	0.66	1.78
KYNURENINE (M+H)+	ME201517	0.44	0.66	0.45	0.76	1.88
S-ADENOSYL-L-HOMOCYSTEINE (M+H)+	ME201569	0.54	1.05	1.70	0.41	2.04
THEOBROMINE (M+H)+	ME201581	0.46	0.59	1.75	0.78	1.49
2-DEOXY-D-GLUCOSE (M+NA)+	ME201420	NA	0.54	1.09	0.87	1.59
CORTICOSTERONE (M+NA)+	ME201466	NA	0.89	1.30	0.58	1.79
CITRIC ACID (M+NA)+	ME201464	1.15	1.58	0.87	0.88	1.03
THEOPHYLLINE (M+NA)+	ME201584	0.85	1.43	1.62	0.73	0.96
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+	ME201451	0.82	1.21	1.42	0.96	0.93
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+	ME201452	0.76	1.15	1.32	0.95	1.02
L-TRYPTOPHAN-15N2 [ISTD] (M+H)+	ME201521	1.00	1.10	1.09	1.01	0.92
URIC ACID (M+H)+	ME201593	1.12	1.18	1.05	0.92	1.05
ALPHA-LINOLENIC ACID (M+NA)+	ME201444	0.56	1.97	1.19	0.86	1.03
4-GUANIDINOBUTANOIC ACID (M+H)+	ME201430	0.54	1.35	1.60	0.64	1.48
CORTISOL (M+H)+	ME201467	0.23	1.31	1.12	0.77	1.56
CORTISOL (M+NA)+	ME201468	0.27	1.51	1.24	0.81	1.38
METHYL INDOLE-3-ACETATE (M+NA)+	ME201529	NA	1.58	1.40	1.17	0.50
METHYL INDOLE-3-ACETATE (M+H)+	ME201528	NA	1.36	0.57	0.96	1.19
CHOLINE M+	ME201462	0.19	0.72	0.98	1.17	1.04
3-AMINOISOBUTYRIC ACID (M+H)+	ME201424	NA	1.23	0.90	0.87	1.00
OLEAMIDE (M+H)+	ME201548	NA	0.95	0.95	1.02	1.00
16:0-18:0 PC (M+NA)+	ME201417	NA	0.39	NA	1.61	0.70
ALPHA-TOCOPHEROL (M+H)+	ME201445	0.03	0.12	0.02	2.20	0.61
EICOSENOYLCARNITINE (*) (M+H)+	ME201485	0.49	NA	0.05	2.13	0.74
18:0 LYSO-PE (M+H)+	ME201419	0.16	0.07	0.94	1.87	0.61
XANTHOSINE (M+H)+	ME201599	NA	0.37	1.18	1.41	0.62
3-METHYLADIPIC ACID (M+NA)+	ME201427	NA	NA	1.31	0.88	1.02
NICOTINAMIDE (M+H)+	ME201543	0.66	NA	1.37	0.87	1.05

Factors:

F1	level of dysplasia:HGD \| malignant transformation:No
F2	level of dysplasia:HGD & PDA \| malignant transformation:yes
F3	level of dysplasia:HGD & PDA \| malignant transformation:Yes
F4	level of dysplasia:LGD \| malignant transformation:No
F5	level of dysplasia:N/A \| malignant transformation:No

Data matrix