Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for White Wine Study (Study ST000006)

GCMS positive ion mode (Analysis AN000020)

Metabolite	Structure	F1	F2	F3	F4	F5	F6	F7	F8	F9	F10	F11	F12	F13	F14	F15	F16	F17
talose	ME642640	0.05	0.05	0.04	0.06	0.06	2.92	0.06	0.05	0.07	0.10	0.18	11.86	0.46	0.06	0.03	0.10	0.26
inulobiose	ME642598	0.20	0.20	0.24	0.18	0.42	4.92	0.25	0.28	0.26	0.33	0.60	0.21	0.41	0.30	0.25	6.31	1.63
galactose	ME642581	0.62	0.22	0.76	0.15	0.13	1.79	0.13	0.14	0.40	3.58	2.27	3.46	1.09	0.35	0.25	0.27	1.40
maltose	ME642610	0.30	0.33	0.98	0.17	0.38	0.69	1.27	1.42	0.53	0.70	0.37	0.51	1.15	2.68	3.69	1.32	0.68
trehalose	ME642645	0.12	0.11	1.01	0.07	0.14	0.39	1.41	1.60	0.28	0.64	0.14	0.43	1.50	3.28	5.04	0.49	0.33
lactic acid	ME642603	1.73	1.85	1.37	0.19	2.23	0.32	1.72	1.88	0.41	0.15	1.51	2.25	0.34	0.27	0.22	0.30	0.27
mannitol	ME642611	0.86	1.08	1.88	0.60	2.92	0.60	0.91	1.05	0.41	0.37	1.99	0.79	0.54	0.47	1.31	0.90	0.33
glucuronic acid	ME642586	0.61	1.02	0.66	0.60	1.29	1.00	0.78	0.51	0.63	1.13	3.65	0.60	0.35	1.12	1.86	0.91	0.21
quinic acid	ME642628	0.61	0.53	0.65	0.61	1.51	0.46	0.73	0.55	0.89	3.40	0.69	0.55	0.82	1.34	2.01	1.36	0.23
indole-3-lactate	ME642596	0.67	0.86	1.04	2.54	0.95	0.48	0.59	0.75	0.91	2.33	1.16	1.54	0.72	0.71	0.99	0.22	0.48
fructose	ME642576	1.01	0.52	1.46	0.25	0.44	1.39	0.67	0.51	0.97	2.20	1.73	1.76	1.63	0.64	0.50	0.44	0.87
glucose	ME642585	0.63	0.17	0.76	0.60	0.70	2.09	0.57	0.62	1.00	2.16	1.41	1.33	1.93	0.52	0.55	0.70	1.50
caffeic acid	ME642566	0.50	0.46	0.93	0.99	1.06	0.99	0.71	0.61	2.10	1.43	1.35	1.51	2.76	0.81	0.80	0.46	0.35
cis-caffeic acid	ME642568	0.42	0.38	0.84	1.23	0.93	0.82	0.62	0.62	2.04	2.08	1.73	1.90	1.35	0.56	0.86	0.29	0.29
cellobiose	ME642567	0.44	0.60	1.16	0.09	0.52	0.56	3.20	3.18	0.91	0.61	0.53	0.55	0.56	1.13	2.32	0.45	0.15
xanthine	ME642652	1.03	1.26	0.86	0.49	0.61	0.37	2.73	1.97	0.70	0.93	0.73	0.82	0.57	0.72	1.34	0.93	0.64
2-isopropylmalic acid	ME642550	0.77	0.83	0.62	1.15	0.60	0.57	2.20	2.03	0.90	0.87	0.42	0.32	1.75	0.86	0.74	1.23	1.14
succinic acid	ME642639	0.90	0.87	1.15	0.74	0.75	0.64	2.05	2.03	0.96	0.88	0.50	0.47	1.05	0.79	1.00	0.98	1.25
alpha ketoglutaric acid	ME642556	0.75	0.61	0.85	0.96	0.53	0.59	3.20	2.59	0.60	0.80	0.33	0.39	1.37	0.80	0.83	1.04	0.65
dehydroascorbate	ME642574	0.68	0.72	1.06	0.63	0.68	0.44	3.11	1.99	1.04	1.35	0.39	0.38	1.09	0.91	0.96	0.78	0.82
asparagine	ME642560	0.61	0.73	0.47	1.09	0.80	0.90	0.82	0.76	1.88	0.75	0.66	1.01	0.64	0.89	0.89	0.84	2.92
suberyl glycine	ME642638	0.57	0.66	0.45	0.93	0.72	0.91	0.79	1.00	1.63	0.99	0.87	0.73	0.71	0.77	1.28	0.75	3.03
citrulline	ME642571	0.70	1.09	0.19	2.00	0.19	1.19	0.09	0.09	1.84	0.47	1.42	0.82	1.01	1.93	0.23	2.22	1.36
ornithine	ME642619	0.72	1.40	0.20	1.73	0.18	1.26	0.10	0.09	2.46	0.49	1.15	0.73	1.01	1.63	0.21	2.12	1.38
malate	ME642608	0.56	0.30	0.20	1.47	0.08	1.23	0.05	0.05	1.65	1.79	0.13	0.78	1.19	2.21	2.04	1.61	1.67
citric acid	ME642570	0.86	0.82	0.29	1.11	0.40	1.06	0.10	0.08	1.41	1.16	0.47	0.38	1.53	2.02	1.74	1.77	1.66
GABA	ME642578	0.74	1.14	0.22	1.45	0.91	0.81	0.19	0.19	1.60	0.69	0.87	0.46	0.90	2.20	1.50	1.62	1.51
cysteine	ME642573	0.83	0.44	0.84	0.58	0.34	0.41	2.23	1.61	1.01	0.68	0.62	0.46	1.06	3.45	0.84	1.69	0.21
threonic acid	ME642643	0.66	0.62	0.55	0.56	0.72	0.65	1.31	1.30	1.03	0.80	0.65	0.37	1.13	2.65	1.14	1.95	0.90
melibiose	ME642612	0.60	0.65	0.41	0.33	1.01	0.50	0.95	1.23	1.09	0.52	0.68	1.05	0.82	1.54	0.41	4.07	0.98
galactinol	ME642579	0.56	0.78	0.60	0.38	0.83	0.59	1.03	1.19	1.14	0.69	1.30	0.81	0.84	1.08	1.34	2.84	0.87
urea	ME642649	0.69	1.15	0.56	1.03	0.51	0.58	0.78	0.83	0.92	0.62	0.86	0.58	1.30	1.25	1.15	3.45	0.88
pseudo uridine	ME642626	1.08	1.17	1.17	0.72	1.21	1.05	0.77	0.84	0.71	0.87	1.43	0.74	0.28	0.62	0.85	2.45	0.55
tryptophan	ME642646	0.28	0.09	0.92	0.93	1.53	0.87	1.26	2.00	0.90	1.36	1.47	1.10	0.12	0.65	0.41	2.05	0.31
putrescine	ME642627	0.67	1.03	0.61	0.67	0.47	0.65	1.03	1.08	0.72	0.68	0.85	0.21	2.93	1.41	1.50	1.65	0.84
guanine	ME642593	0.94	3.02	0.33	0.88	2.11	0.32	0.99	0.93	0.68	1.06	0.76	0.50	0.45	0.32	1.19	1.33	0.77
spermidine	ME642636	1.49	2.69	0.83	0.93	1.29	0.44	0.46	0.50	0.52	0.97	0.91	1.16	0.37	0.60	0.95	1.77	0.62
maleic acid	ME642609	1.67	1.77	1.67	2.02	1.36	0.58	0.63	0.61	0.60	0.59	1.13	0.33	0.66	0.79	0.92	0.84	0.75
beta alanine	ME642564	1.32	1.73	1.45	2.10	1.47	0.98	0.35	0.35	0.93	0.55	0.54	0.21	0.96	1.05	1.16	1.23	0.61
proline	ME642625	1.64	1.66	1.60	1.81	1.24	1.15	0.57	0.52	0.83	0.54	0.67	0.22	0.76	0.78	0.61	1.31	1.08
arabitol	ME642558	1.32	1.56	0.97	1.13	0.93	1.67	1.01	1.03	0.75	0.82	0.95	0.49	0.66	0.71	0.54	1.74	0.56
xylose	ME642654	1.36	1.35	1.06	0.64	1.29	1.31	0.87	0.68	0.94	0.97	1.17	0.78	0.83	0.82	0.90	1.11	0.91
uridine	ME642650	0.93	2.18	0.67	1.10	1.44	0.84	1.18	1.14	0.90	1.16	0.62	0.67	0.34	0.87	0.95	0.99	0.70
isoleucine	ME642601	1.23	1.93	0.87	0.96	1.80	0.67	1.36	1.22	0.68	1.00	0.76	0.76	0.81	0.40	0.85	1.12	0.57
methionine	ME642613	1.20	1.90	0.98	0.88	1.56	0.76	1.25	1.18	0.79	1.00	0.65	0.67	0.78	0.46	1.04	1.17	0.68
leucine	ME642605	1.12	1.77	0.90	1.01	1.64	0.72	1.34	1.22	0.85	1.01	0.67	0.63	0.82	0.45	1.14	1.05	0.63
lysine	ME642606	1.14	1.86	0.92	1.08	1.55	0.78	1.21	1.18	0.91	1.11	0.74	0.65	0.80	0.33	1.15	0.98	0.60
phenylalanine	ME642623	1.10	1.76	0.83	0.99	1.50	0.74	1.15	1.07	0.85	1.04	0.77	0.96	0.78	0.64	1.27	0.95	0.59
valine	ME642651	1.09	1.56	0.76	1.18	1.46	0.88	1.03	0.96	0.88	1.03	1.01	1.01	0.85	0.79	1.05	0.93	0.53
4-hydroxyproline	ME642554	1.28	1.60	1.31	1.73	0.95	1.00	0.51	0.51	0.86	0.75	0.86	0.95	0.65	1.00	1.13	0.69	0.83
aspartic acid	ME642561	0.97	1.52	0.62	1.84	1.09	1.11	0.85	0.77	0.97	1.06	0.85	1.18	0.80	0.66	0.99	0.89	0.83
serine	ME642632	1.28	1.71	0.80	1.93	1.13	1.53	0.84	0.73	0.78	0.89	1.26	0.93	0.67	0.62	0.72	0.80	0.38
threonine	ME642644	1.28	1.78	0.88	1.49	1.33	1.31	1.01	0.78	1.08	0.86	1.04	0.87	0.65	0.45	0.87	0.94	0.34
benzoic acid	ME642563	0.43	0.55	0.58	0.49	0.82	0.52	1.34	1.57	2.62	0.86	0.94	0.94	0.90	1.54	1.13	1.13	0.67
pelargonic acid	ME642622	0.46	0.45	1.00	0.44	0.69	0.62	1.19	1.61	1.03	0.76	2.08	0.85	1.10	0.81	2.00	0.99	0.94
butyl stearate	ME642565	0.66	0.28	0.67	0.53	1.62	0.75	0.70	1.58	0.71	0.91	1.65	0.37	1.90	0.28	2.23	0.89	1.18
Oleic acid	ME642618	0.86	0.48	0.69	0.62	1.21	0.74	1.01	1.42	0.98	1.21	1.45	0.72	1.45	0.60	2.05	0.71	0.79
2-hydroxyglutaric acid	ME642549	0.72	0.77	0.88	0.75	0.53	0.46	1.66	1.57	0.77	1.14	0.37	0.34	1.23	1.37	2.02	1.33	1.09
sophorose	ME642634	0.45	0.60	0.67	0.28	0.51	0.53	1.72	1.91	1.03	0.88	0.77	0.43	0.96	1.71	2.13	1.49	0.90
glycerol-alpha-phosphate	ME642591	0.62	0.91	0.78	1.11	0.51	0.68	1.79	1.30	0.72	0.60	0.90	0.94	0.95	1.61	0.92	1.73	0.95
lyxitol	ME642607	0.86	1.05	0.89	0.74	0.63	0.65	1.35	1.30	0.93	0.92	1.11	0.61	1.76	1.18	0.91	1.51	0.60
pipecolic acid	ME642624	1.28	1.21	0.59	0.87	0.73	0.95	1.15	1.11	0.65	0.54	1.49	0.59	1.54	1.25	0.71	1.37	0.96
3-hydroxy-3-methylglutaric acid	ME642553	0.56	0.86	0.61	0.74	0.73	0.78	1.17	1.27	1.05	1.25	0.76	0.60	0.82	0.91	1.42	1.77	1.55
sorbitol	ME642635	0.89	0.77	0.96	0.70	0.69	1.13	0.78	1.03	0.81	0.71	1.11	0.39	1.46	1.40	1.06	2.20	0.90
xylitol	ME642653	0.62	0.81	0.49	0.87	0.68	1.04	1.04	1.12	1.07	0.86	1.08	0.31	1.77	1.19	1.19	1.90	0.97
inositol myo-	ME642597	0.59	0.61	0.59	0.53	0.73	0.64	0.95	1.15	1.18	0.86	1.02	0.87	1.30	1.48	1.46	1.75	1.28
glyceric acid	ME642588	0.73	1.12	0.56	0.73	0.53	0.82	1.12	1.02	0.91	0.86	0.68	0.82	1.47	1.28	1.28	2.01	1.07
isocitric acid	ME642599	0.76	0.88	0.51	0.84	0.70	0.91	0.88	0.77	1.16	1.07	0.79	0.76	1.40	1.59	1.44	1.55	0.95
conduritol-beta-epoxide	ME642572	1.05	1.18	0.85	0.98	1.01	1.03	0.62	0.65	1.08	0.91	0.96	0.27	1.03	1.11	0.92	2.38	0.96
N-acetyl-D-hexosamine	ME642614	0.96	1.18	0.92	0.80	0.96	0.82	0.94	1.09	1.14	0.80	0.75	0.55	0.89	1.10	0.88	2.09	1.13
isogalactinol	ME642600	0.74	0.85	0.83	0.73	1.27	0.77	0.93	1.06	1.11	0.76	0.73	0.57	1.42	0.68	1.52	1.95	1.13
Lauric acid	ME642604	0.93	0.85	0.84	1.03	1.01	0.61	0.87	0.91	0.92	0.88	0.68	1.28	1.01	1.03	1.07	1.98	1.08
threitol	ME642642	0.60	0.70	0.66	0.57	0.60	0.64	1.29	1.20	0.68	0.53	0.78	0.29	1.32	1.53	1.80	2.23	1.55
isothreonic acid	ME642602	0.93	0.91	0.92	0.77	0.80	0.95	0.83	0.88	0.78	0.49	0.76	0.47	0.79	1.33	0.96	2.61	1.83
ribonic acid	ME642629	0.89	1.13	0.63	0.72	1.00	0.96	1.06	1.11	0.83	0.36	0.63	0.64	0.97	1.71	0.85	1.99	1.53
glycine	ME642592	0.94	1.46	0.71	1.22	1.18	0.86	0.76	0.74	0.97	0.88	0.85	0.83	0.89	1.07	1.58	1.19	0.87
tyrosine	ME642647	0.95	1.34	0.72	1.62	1.41	1.11	0.84	0.81	1.00	0.89	0.36	0.96	0.86	1.10	1.16	1.19	0.66
glucoheptulose	ME642583	0.93	1.14	0.87	0.86	1.10	0.92	0.82	0.90	1.40	1.10	0.99	0.60	0.94	1.07	1.05	1.35	0.96
nicotianamine	ME642616	0.90	1.13	0.78	0.77	1.09	1.13	0.94	1.03	1.26	0.90	0.82	0.63	0.53	1.07	0.91	1.28	1.46
homoserine	ME642595	0.83	0.97	0.64	1.33	1.36	0.85	1.16	0.99	0.90	1.18	0.85	0.66	0.91	1.14	1.24	0.98	1.04
N-acetyl-D-mannosamine	ME642615	0.92	1.02	0.93	0.93	1.15	0.74	0.87	0.99	1.45	1.39	0.63	0.76	0.79	1.11	1.35	0.88	1.08
fucose	ME642577	0.79	0.90	0.65	0.65	0.88	1.05	1.09	0.97	1.01	1.23	0.93	0.67	1.94	1.39	1.28	0.91	0.67
uracil	ME642648	0.64	0.58	0.65	1.05	1.00	0.58	1.66	1.34	0.95	1.30	0.65	0.73	0.95	1.05	2.06	1.11	0.66
1-hexadecanol	ME642548	0.80	0.89	0.56	0.92	0.58	0.83	1.27	0.85	1.25	1.55	1.19	0.63	1.27	1.32	1.20	1.20	0.88
octadecanol	ME642617	0.86	0.87	0.60	0.86	0.77	0.64	1.19	1.19	1.15	1.82	0.78	0.55	1.15	1.35	1.19	1.04	0.93
tartaric acid	ME642641	0.66	0.83	0.65	0.64	0.93	0.58	1.27	1.38	1.23	1.05	1.05	0.82	1.24	1.23	1.59	0.90	0.91
palmitic acid	ME642621	0.64	0.58	0.66	0.62	0.84	0.67	1.34	1.34	1.42	1.32	1.02	0.69	1.32	1.09	1.69	0.92	0.80
Stearic acid	ME642637	0.61	0.47	0.69	0.54	0.82	0.66	1.61	1.53	1.42	1.21	1.00	0.77	1.34	0.95	1.77	0.77	0.82
2-ketoisocaproic acid	ME642551	0.74	0.77	0.63	0.77	0.86	0.71	1.42	1.37	1.37	1.24	1.05	0.87	0.92	0.98	1.27	0.98	1.06
glycerol	ME642589	0.67	0.59	0.83	1.00	0.97	0.69	1.58	1.52	1.31	0.99	0.82	0.76	0.98	1.19	1.49	0.75	0.90
ribose	ME642630	0.81	0.94	0.69	0.68	0.95	0.78	1.16	1.35	0.95	1.35	0.96	0.94	1.38	1.06	1.45	0.81	0.74
behenic acid	ME642562	0.66	0.72	0.85	0.73	1.03	0.92	1.03	1.03	1.25	1.21	0.90	0.72	0.98	1.29	1.43	1.22	0.98
arachidic acid	ME642559	0.74	0.76	0.72	0.66	1.03	0.74	1.10	1.26	1.33	1.14	0.85	0.80	1.12	1.19	1.55	1.17	0.91
heptadecanoic acid	ME642594	0.79	0.85	0.88	0.71	0.96	0.80	1.08	1.19	1.34	1.11	0.95	0.82	1.18	1.00	1.40	1.18	0.90
citramalate	ME642569	0.78	0.88	1.33	0.56	1.16	0.66	0.94	0.88	1.08	0.75	1.63	0.57	0.64	1.78	1.38	1.16	0.80
erythritol	ME642575	1.04	1.06	1.45	0.74	0.71	0.76	1.14	1.16	0.69	0.70	0.80	0.34	0.71	1.15	1.82	1.78	0.95
saccharopine	ME642631	1.07	1.06	0.81	1.25	0.90	0.71	1.46	1.20	0.65	1.17	0.73	0.44	0.19	1.29	1.41	1.35	0.63
shikimic acid	ME642633	1.18	1.17	1.01	1.52	1.36	0.80	0.56	0.59	0.39	0.39	0.97	2.40	0.73	1.48	1.67	0.30	0.46
oxoproline	ME642620	0.83	0.96	0.44	2.66	0.83	1.40	0.38	0.39	1.14	0.70	1.05	1.28	0.76	1.21	1.09	0.71	1.05
alanine	ME642555	1.06	1.39	0.53	1.96	0.79	1.29	0.62	0.62	1.37	0.70	1.44	0.99	0.57	1.69	0.89	0.78	0.32
glutamic acid	ME642587	0.96	1.25	0.58	1.41	0.90	1.29	0.67	0.66	1.07	0.97	1.30	1.27	0.58	1.57	1.12	0.82	0.59
galactonic acid	ME642580	1.01	1.66	0.66	0.75	0.69	1.97	0.61	0.69	0.98	0.81	0.81	1.49	0.97	1.32	0.58	1.25	0.75
gluconic acid	ME642584	1.44	2.56	0.27	0.98	0.20	1.60	0.28	0.37	0.54	0.97	0.92	2.05	0.98	1.44	0.15	1.80	0.44
arabinose	ME642557	0.73	0.61	0.41	0.54	0.58	1.32	0.43	0.36	1.51	1.01	0.54	1.41	1.68	2.66	0.68	1.23	1.31
galacturonic acid	ME642582	0.86	0.88	0.60	0.66	0.75	1.35	0.54	0.56	1.18	0.88	1.41	1.78	1.25	2.10	0.75	0.62	0.83
3,6-anhydrogalactose	ME642552	0.63	0.48	0.87	0.26	0.49	1.47	1.11	0.95	0.88	1.23	2.35	1.62	1.53	0.76	0.77	1.09	0.50
1,2-anhydro-myo-inositol	ME642547	0.82	0.92	0.69	0.70	0.71	1.04	0.71	0.76	0.90	0.91	1.22	2.27	1.24	0.98	0.81	1.49	0.82
glycerol-3-galactoside NIST	ME642590	0.81	0.86	1.07	0.51	0.89	0.85	0.74	1.08	0.81	0.91	1.42	2.26	1.33	1.25	1.11	0.81	0.56

Factors:

F1	White wine type and source:Chardonnay, Carneros, CA 2003 (CH01)
F2	White wine type and source:Chardonnay, Carneros, CA 2003 (CH02)
F3	White wine type and source:Chardonnay, Carneros, CA 2004
F4	White wine type and source:Chardonnay, Monterey, CA 2003
F5	White wine type and source:Chardonnay, Napa, CA 2003
F6	White wine type and source:Chardonnay, SE Australia, 2004
F7	White wine type and source:Elevage Blanc, Napa, CA 2004
F8	White wine type and source:Fume Blanc, Napa, CA 2004
F9	White wine type and source:Pinot gris, Napa, CA 2004
F10	White wine type and source:Pinot gris, Oregon 2003
F11	White wine type and source:Riesling, CA 2004
F12	White wine type and source:Riesling, Finger Lakes, NY 2004
F13	White wine type and source:Sauvignon Blanc, Lake County, CA 2001
F14	White wine type and source:Sauvignon Blanc, Napa, CA 2004 (SB03)
F15	White wine type and source:Sauvignon Blanc, Napa, CA 2004 (SB04)
F16	White wine type and source:Viognier, Dunnigan Hills, CA 2004
F17	White wine type and source:Viognier, Napa, CA 2004

Data matrix