Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for The Metabolomics of Oral Biofilms exposed to Arginine and Fluoride (Study ST000583)

UHPLC NEGATIVE ION MODE (Analysis AN000895)

Metabolite	Structure	F1	F2	F3	F4
LysoPE (16:0)	ME170472	0.80	0.74	1.98	0.26
LysoPE (18:1)	ME170474	1.04	0.63	1.91	0.25
LysoPC (18:1)	ME170471	1.09	0.98	1.74	0.26
LysoPE (18:0)	ME170473	0.98	0.83	1.69	0.27
LysoPE (20:4)	ME170475	1.28	0.57	1.81	0.25
Arachidonic Acid (20:4)	ME170412	1.22	0.74	1.69	0.29
Linoleic Acid (18:2)	ME170458	1.17	0.69	1.64	0.42
ALPHA-KETOGLUTARIC ACID	ME170409	0.30	0.60	0.94	1.65
Nicotinamide ribotide	ME170499	0.12	0.92	1.00	1.59
ISOCITRIC ACID	ME170449	0.70	0.55	1.09	1.30
NALPHA-ACETYL-L-LYSINE	ME170491	0.58	0.62	1.10	1.32
Pantetheine	ME170503	0.60	0.36	1.39	1.15
L-METHIONINE	ME170463	0.38	0.29	1.31	1.30
N-ACETYL-DL-GLUTAMIC ACID_R2	ME170483	0.32	0.44	1.20	1.45
ADENINE	ME170406	1.02	1.43	0.93	0.85
CYTIDINE	ME170428	0.56	1.72	0.73	1.15
TARTARIC ACID	ME170516	0.71	1.50	0.80	1.11
Fumaric Acid_R1	ME170436	1.42	1.01	0.97	0.80
Fumaric Acid_R2	ME170437	1.60	0.91	1.02	0.70
N-ACETYL-L-ASPARTIC ACID_R1	ME170487	0.71	1.31	1.46	0.54
N-FORMYLGLYCINE	ME170498	0.78	1.25	1.28	0.72
N-ACETYLGLYCINE	ME170484	1.34	0.63	1.24	0.76
N-ACETYL-L-ALANINE	ME170486	1.29	0.50	1.39	0.70
L-2-PHOSPHOGLYCERIC ACID	ME170450	1.10	0.63	1.03	1.10
C6H12O6-HEXOSE/KETOSE/INOSITOL_R2	ME170418	1.12	0.62	1.20	0.92
CITRATE	ME170421	1.29	0.58	1.10	0.95
1,2-Benzisothiazolin-3-one	ME170405	0.83	1.18	0.85	1.15
DISACCHARIDE (6C/6C)/2-alpha-D-glucosyl-D-glucose	ME170433	0.71	1.26	0.88	1.15
CREATINE	ME170425	0.71	1.33	1.01	0.98
UROCANATE	ME170525	0.89	1.23	0.94	1.01
GLUCOSE/FRUCTOSE	ME170439	0.83	1.11	1.07	0.97
GUANINE	ME170445	0.85	1.11	1.09	0.93
DEOXYURIDINE	ME170429	0.56	0.92	1.40	0.88
L-GLUTAMINE_R2	ME170457	0.70	1.10	1.26	0.85
Guanosine	ME170446	0.58	1.12	1.21	0.97
URIDINE	ME170524	0.56	1.11	1.19	0.99
ASPARTATE	ME170413	0.67	1.16	1.17	0.92
SARCOSINE/BETA-ALANINE	ME170509	0.68	1.13	1.17	0.94
LL-2,6-DIAMINOHEPTANEDIOATE	ME170461	0.69	0.54	1.49	0.91
THYMINE	ME170519	0.79	0.70	1.46	0.81
Cyclic ADP-ribose	ME170427	0.73	0.63	1.51	0.85
PYRIDOXAL	ME170506	0.75	0.66	1.50	0.81
ALPHA-KETOGLUTARIC ACID+2H	ME170410	0.79	0.55	1.45	0.88
L-GLUTAMINE_R1	ME170456	0.85	0.62	1.44	0.83
GLUTARATE	ME170440	0.73	0.80	1.40	0.85
TAURINE	ME170517	0.84	0.66	1.31	0.95
HYPOXANTHINE	ME170448	0.73	0.74	1.27	1.01
L-ISOLEUCINE_R2	ME170460	0.78	0.68	1.26	1.02
L-VALINE	ME170470	0.77	0.65	1.30	1.00
L-ISOLEUCINE_R1	ME170459	0.80	0.83	1.22	0.97
URACIL	ME170522	0.79	0.84	1.27	0.92
N-ACETYLNEURAMINATE	ME170490	0.72	0.80	1.30	0.95
SUCCINATE_R2	ME170513	0.65	0.81	1.28	1.00
XANTHINE	ME170526	0.66	0.77	1.29	1.01
ETHYLMALONIC ACID	ME170435	0.87	0.94	1.27	0.83
N-ACETYL-DL-GLUTAMIC ACID_R1	ME170482	0.92	0.88	1.29	0.82
L-Tyrosine-13C6_R2	ME170469	0.77	1.02	1.25	0.85
NICOTINATE	ME170500	0.80	0.94	1.26	0.88
L-SERINE_R1	ME170465	0.87	1.08	1.28	0.75
N-ACETYL-HEXOSAMINE	ME170485	0.95	0.94	1.34	0.71
N-METHYL-L-GLUTAMATE_R1	ME170501	0.95	0.74	1.49	0.66
THREONINE/HOMOSERINE	ME170518	0.96	0.61	1.40	0.81
GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATE	ME170442	1.07	0.74	1.31	0.78
N-ACETYL-L-ASPARTIC ACID_R2	ME170488	1.06	0.76	1.31	0.78
D-RIBOSE 5-PHOSPHATE/RIBULOSE 5-PHOSPHATE	ME170434	1.10	0.74	1.23	0.85
L-GLUTAMIC ACID	ME170455	1.06	0.76	1.25	0.83
C6H12O6-HEXOSE/KETOSE/INOSITOL_R1	ME170417	0.94	0.71	1.33	0.85
GLYCERIC ACID	ME170441	0.94	0.77	1.31	0.84
CITRAMALATE	ME170420	0.95	0.81	1.25	0.87
GLYCOLATE	ME170443	1.00	0.76	1.24	0.87
CMP	ME170424	0.78	0.93	1.07	1.08
GLYOXYLIC ACID	ME170444	1.00	0.96	1.10	0.92
CITRIC ACID-13C6	ME170422	0.94	1.00	1.10	0.93
N-BOC-L-Tryptophan_R1	ME170496	0.99	1.01	1.07	0.93
N-BOC-L-Tryptophan_R2	ME170497	0.99	1.01	1.07	0.93
Propionic Acid-13C3	ME170505	0.88	0.98	1.05	1.03
L-TYROSINE	ME170467	0.87	0.99	1.09	0.99
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID	ME170430	0.91	0.96	1.08	0.99
SUCCINIC ACID-13C4	ME170514	0.89	0.96	1.07	1.01
SUCCINATE_R1	ME170512	0.95	0.94	1.16	0.89
Caffeic Acid	ME170419	0.90	0.88	1.17	0.95
L-Leucine-13C6	ME170462	0.88	0.97	1.15	0.93
L-Phenylalanine-13C6	ME170464	0.91	0.95	1.11	0.97
Monobutyl phthalate	ME170481	0.89	0.93	1.16	0.94
N-BOC-L-tert-Leucine_R1	ME170494	0.89	0.94	1.15	0.94
N-BOC-L-tert-Leucine_R2	ME170495	0.88	0.94	1.15	0.94
Leucine-D10	ME170454	0.91	0.95	1.13	0.94
L-Tyrosine-13C6_R1	ME170468	0.91	0.93	1.12	0.96
Salicylic Acid-D4	ME170508	0.90	0.93	1.13	0.96
N-BOC-L-Aspartic Acid_R1	ME170492	0.89	0.94	1.14	0.95
N-BOC-L-Aspartic Acid_R2	ME170493	0.90	0.94	1.13	0.95
L-SERINE_R2	ME170466	0.97	0.99	0.96	1.06
ADP	ME170407	0.93	0.95	1.01	1.05
Creatine-D3	ME170426	0.96	0.96	1.03	1.01
Mannitol	ME170478	0.98	0.94	1.02	1.01
Tryptophan-2,3,3-D3	ME170521	0.98	0.94	1.00	1.03
Dinoterb (herbicide)	ME170432	1.08	0.97	1.00	0.97
Mono-(2-Ethylhexyl) Phthalate	ME170479	1.02	1.02	1.00	0.97
BOC-L-Tyrosine_R1	ME170414	1.00	1.02	1.00	1.00
BOC-L-Tyrosine_R2	ME170415	0.99	1.02	1.00	1.00
SHIKIMATE	ME170510	0.86	0.87	1.04	1.11
N-ACETYL-L-LEUCINE	ME170489	0.96	0.86	1.01	1.08
CITRULLINE	ME170423	0.92	0.85	1.08	1.04
Tryptophan	ME170520	0.93	0.89	1.06	1.03
URATE	ME170523	1.01	0.82	0.96	1.12
C5-SUGAR ALCOHOL	ME170416	1.03	0.90	1.01	1.02
P-Cresol Sulfate	ME170504	1.06	0.86	0.97	1.07
LACTATE-dimer	ME170452	1.28	0.98	1.05	0.81
HIPPURATE	ME170447	1.21	0.91	1.08	0.85
MALONATE	ME170477	1.19	0.98	1.05	0.86
DIHYDROXYACETONE PHOSPHATE	ME170431	1.14	0.83	1.14	0.87
N-METHYL-L-GLUTAMATE_R2	ME170502	1.13	0.98	1.16	0.78
Sulfoacetaldehyde	ME170515	1.07	1.01	1.11	0.84
LACTATE	ME170451	1.14	0.91	1.12	0.85
MALATE	ME170476	1.10	0.95	1.10	0.87
STACHYOSE	ME170511	1.16	0.92	1.25	0.70
QUINATE	ME170507	0.97	1.00	1.23	0.78
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE	ME170438	1.04	0.93	1.18	0.84
L-CARNITINE	ME170453	1.04	0.88	1.24	0.80
ALLANTOIN	ME170408	1.04	0.81	0.87	1.20
ANTHRANILATE	ME170411	1.23	1.03	0.82	1.04
Mono-(2-Ethylhexyl) Phthalate Dimer	ME170480	0.83	2.10	1.28	0.27
Xylenesulfonate	ME170527	1.07	2.38	0.49	0.79

Factors:

F1	caries status:caries-active \| time:12-weeks
F2	caries status:caries-active \| time:baseline
F3	caries status:caries-free \| time:12-weeks
F4	caries status:caries-free \| time:baseline

Data matrix