Metabolomics Workbench : NIH Data Repository

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

UHPLC POSITIVE ION MODE (Analysis AN000894)

Metabolite	Structure	F1	F2	F3	F4
L-METHIONINE	ME170339	0.31	0.20	1.30	1.53
Sphingosine (d18:1)	ME170388	1.50	0.46	1.66	0.34
LysoPC (18:0)	ME170345	1.39	0.73	1.43	0.46
LysoPE (18:0)	ME170348	1.48	0.74	1.33	0.46
LysoPC (18:1)	ME170346	1.13	0.91	1.60	0.35
LysoPC (18:2)	ME170347	1.16	0.64	1.62	0.44
Proprionylcarnitine_R1	ME170382	0.78	0.39	1.89	0.51
DEOXYURIDINE	ME170302	0.50	0.89	1.48	0.85
Proprionylcarnitine_R2	ME170383	0.58	0.95	1.46	0.80
Allopurinol	ME170282	0.40	0.67	1.55	0.95
HYPOXANTHINE	ME170325	0.57	0.57	1.46	0.99
PYRIDOXAL	ME170384	0.74	0.60	1.48	0.87
THYMINE	ME170396	0.73	0.64	1.55	0.77
Cyclic-ADP Ribose	ME170299	0.70	0.68	1.47	0.81
Pantothenic Acid	ME170374	0.66	0.71	1.49	0.85
METHYL BETA-D-GALACTOSIDE	ME170350	0.71	0.47	1.60	0.83
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE	ME170367	0.77	0.54	1.69	0.67
Glutathione Disulfide	ME170315	0.59	0.57	0.87	1.56
Norephedrine_R3	ME170371	0.78	0.77	0.82	1.42
N-ALPHA-ACETYL-L-LYSINE	ME170361	0.56	0.73	1.08	1.30
N1-Methyl-2-pyridone-5-carboxamide	ME170353	0.86	0.75	1.10	1.09
Formyl-5-hydroxykynurenamine	ME170312	0.80	0.65	0.98	1.31
Formylkynurenine	ME170313	0.77	0.70	1.05	1.22
N1-Methyl-4-pyridone-5-carboxamide	ME170354	0.79	0.70	1.06	1.19
PEG n5	ME170375	0.82	0.77	1.02	1.20
Stachydrine	ME170389	0.86	0.78	0.98	1.21
URATE	ME170403	0.95	0.77	0.89	1.26
L-2-PHOSPHOGLYCERIC ACID	ME170330	1.07	0.89	0.91	1.11
PHOSPHO(ENOL)PYRUVIC ACID	ME170378	1.02	0.86	0.92	1.14
DIHYDROXYACETONE PHOSPHATE	ME170306	1.27	0.81	1.15	0.80
CITRATE	ME170295	1.33	0.60	1.06	0.95
HISTAMINE	ME170324	1.17	0.66	1.12	0.96
SALICYLAMIDE	ME170385	0.77	0.98	1.19	0.95
BETAINE	ME170287	0.78	0.93	1.13	1.03
N-ACETYLNEURAMINATE	ME170359	0.75	0.98	1.10	1.05
Glycerophosphocholine	ME170317	0.69	1.08	1.17	0.96
GUANINE	ME170321	0.82	1.09	1.11	0.94
CYTOSINE	ME170301	0.87	0.93	1.01	1.09
CITRULLINE	ME170296	0.89	0.92	1.06	1.04
Tryptophan	ME170400	0.89	0.89	1.09	1.02
L-(+)-Lactic Acid	ME170329	0.95	1.02	1.14	0.88
N-BOC-L-Tryptophan_R2	ME170365	0.96	1.03	1.14	0.87
N-BOC-L-Tryptophan_R1	ME170364	0.98	1.01	1.10	0.90
PHOSPHOCHOLINE	ME170379	1.00	0.96	1.11	0.91
SUCCINATE	ME170390	0.91	0.92	1.20	0.88
N-METHYL-D-ASPARTIC ACID	ME170368	0.89	0.97	1.11	0.97
Garcinia lactone dibutyl ester	ME170314	0.90	0.96	1.15	0.93
L-Leucine 13C6	ME170337	0.91	0.95	1.13	0.95
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE_R2	ME170284	0.87	0.89	1.20	0.93
L-Leucine-D10	ME170338	0.86	0.93	1.15	0.96
L-Phenylalanine 13C6	ME170340	0.88	0.94	1.14	0.95
N-BOC-L-Aspartic Acid	ME170362	0.88	0.92	1.16	0.94
Caffeine-D3	ME170291	0.85	0.91	1.18	0.94
N-BOC-L-tert-Leucine	ME170363	0.87	0.92	1.18	0.94
BUTYROBETAINE	ME170290	0.87	0.90	1.15	0.97
Creatine-D3	ME170298	0.88	0.89	1.18	0.95
Tetrahydrothiophene-1-oxide	ME170393	0.88	0.90	1.16	0.95
HEXOSE-DISACCHARIDE	ME170323	1.07	1.12	1.11	0.79
ANTHRANILATE/4-AMINOBENZOATE	ME170285	1.14	1.01	0.89	1.03
L-PROLINE	ME170341	1.00	1.14	1.00	0.93
METHYL JASMONATE	ME170351	1.11	1.09	0.97	0.93
Dibutyl phthalate	ME170303	1.12	1.00	0.99	0.95
Palmitoleic acid	ME170373	1.10	1.01	0.98	0.96
Texanol	ME170394	1.08	1.06	0.97	0.96
Monobutyl phthalate	ME170352	1.06	1.03	0.99	0.96
Sulcatol_R1	ME170391	1.05	1.04	1.00	0.95
L-GLUTAMINE	ME170334	0.93	1.08	1.04	0.96
TRANS-CINNAMATE	ME170397	0.99	1.04	1.04	0.94
GLYCEROL	ME170316	1.01	1.06	0.95	1.01
Triethyl phosphate	ME170399	1.01	1.02	0.99	0.99
BOC-L-Tyrosine	ME170289	0.98	1.01	1.01	1.00
BOC-D-Phenylalanine	ME170288	1.00	1.00	1.00	1.00
N-Butylbenzenesulfonamide	ME170366	0.99	1.01	1.00	1.00
Sulcatol_R2	ME170392	0.95	0.99	1.04	0.99
Camphor	ME170292	0.99	0.96	1.03	0.99
Tryptophan-2,3,3-D3	ME170401	0.96	0.96	1.02	1.02
Salsolinol	ME170386	1.09	0.87	1.12	0.89
GLYCINE	ME170318	1.20	0.92	1.02	0.91
Orthophosphate	ME170372	1.13	0.94	1.01	0.95
L-SERINE	ME170342	1.33	0.88	1.00	0.88
Diphenylamine	ME170307	1.24	1.00	0.98	0.89
Dipropylene glycol	ME170308	1.27	1.07	0.90	0.92
Phenylalanine	ME170377	0.80	0.83	1.22	0.98
Leu Pro_R2	ME170333	0.73	0.76	1.21	1.07
L-LEUCINE	ME170336	0.77	0.78	1.24	0.99
Leu Pro_R1	ME170332	0.75	0.74	1.25	1.01
L-Isoleucine	ME170335	0.74	0.75	1.27	0.99
URACIL	ME170402	0.74	0.78	1.34	0.91
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE_R1	ME170283	0.80	0.62	1.38	0.92
Glycyl-L-leucine_R2	ME170320	0.79	0.65	1.29	1.00
Glycyl-L-leucine_R1	ME170319	0.73	0.66	1.36	0.96
L-VALINE/5-AMINOPENTANOATE/L-NORVALINE	ME170343	0.78	0.71	1.32	0.95
Isovalerylcarnitine	ME170328	0.78	0.88	1.37	0.81
PICOLINIC ACID	ME170380	0.69	0.92	1.32	0.89
Choline	ME170293	0.61	0.89	1.30	0.97
L-CARNITINE	ME170331	0.67	0.94	1.22	0.99
HEXOSE-6-PHOSPHATE	ME170322	1.12	0.85	1.36	0.65
ASPARTATE	ME170286	1.13	0.91	1.22	0.75
D-Ribose	ME170311	0.99	0.94	1.29	0.75
N-Acetyl-Arginine	ME170355	0.89	0.61	1.42	0.83
N-ACETYLPUTRESCINE	ME170360	0.97	0.59	1.38	0.84
SN-GLYCEROL 3-PHOSPHATE	ME170387	1.11	0.75	1.26	0.81
CITRAMALATE	ME170294	0.92	0.83	1.24	0.89
N-ACETYL-DL-GLUTAMIC ACID	ME170356	0.91	0.87	1.28	0.83
Methionine Sulfoxide	ME170349	0.91	0.75	1.27	0.91
THREONINE/HOMOSERINE	ME170395	0.94	0.71	1.32	0.86
ALANINE/SARCOSINE	ME170281	0.97	0.74	1.27	0.87
N-ACETYL-L-ASPARTIC ACID_R2	ME170358	1.01	0.74	1.26	0.86
CYTIDINE	ME170300	0.63	1.56	0.79	1.13
Isocytosine	ME170327	0.59	1.61	0.79	1.12
N-ACETYL-L-ASPARTIC ACID_R1	ME170357	0.71	1.25	1.38	0.66
CREATINE	ME170297	0.78	1.33	1.10	0.86
UROCANATE	ME170404	0.78	1.33	1.00	0.95
ADENOSINE	ME170280	0.56	1.35	1.19	0.87
Isobutyrylcarnitine	ME170326	0.67	1.36	1.23	0.77
ADENINE	ME170279	1.00	1.48	0.93	0.83
1,2-Benzisothiazolin-3-one	ME170278	0.82	1.19	0.89	1.12
Norephedrine_R2	ME170370	0.93	1.27	0.93	0.97
Triethanolamine	ME170398	1.26	0.37	0.93	1.24
DOPAMINE	ME170310	1.69	0.62	0.82	0.99
Dicyclohexyl phthalate	ME170304	1.73	0.96	1.02	0.60
PIPECOLATE/L-PIPECOLIC ACID	ME170381	1.60	0.91	0.97	0.75
DIETHANOLAMINE	ME170305	1.61	0.86	0.93	0.81
Dipropyleneglycol dibenzoate	ME170309	1.57	0.90	0.90	0.83
LysoPC (16:0)	ME170344	1.02	2.43	0.87	0.40
Norephedrine_R1	ME170369	1.76	1.45	0.93	0.43
PHENETHYLAMINE	ME170376	2.02	1.73	0.87	0.20

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