Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for (Study ST003356)

(Analysis AN005497)

Metabolite	Structure	F1	F2	F3	F4
Metoprolol	ME877355	0.00	0.28	5.06	0.59
2,6-Xylidine	ME877524	0.07	0.06	9.69	1.46
N-(2,6-Dimethylphenyl)-1-piperazineacetamide	ME877424	0.06	0.07	8.69	2.48
O-Desarylranolazine	ME877392	0.00	0.00	7.76	1.81
O-Demethylmetoprolol	ME877270	0.02	4.08	3.48	0.46
Nornicotine	ME877419	0.00	4.46	NA	0.35
(-)-Nicotine	ME877512	0.01	2.96	0.00	0.72
Tramadol N-Oxide	ME877319	0.00	2.69	0.00	1.07
rac-N,N-Didesmethyl-O-desmethylvenlafaxine glucuronide	ME877539	NA	3.14	NA	0.29
5-(Hydroxymethyl)quinolin-8-ol	ME877595	0.02	3.66	NA	0.55
(S)-1-Methylnicotinium cation	ME877324	NA	3.52	NA	0.32
N,N-Dimethyldodecylamine N-oxide	ME877516	1.46	0.57	2.93	0.63
Tris(2-butoxyethyl) phosphate	ME877557	1.46	0.63	3.27	0.61
Ranolazine	ME877567	NA	0.00	3.20	0.53
Atorvastatin	ME877577	0.01	0.92	2.69	0.28
Finasteridecarboxylic acid	ME877442	0.00	1.50	2.29	0.31
.alpha.-Hydroxymetoprolol	ME877441	0.00	1.04	3.42	1.22
LikelyColonicOrigin_Phenylacetylglutamate	ME877470	0.55	1.00	3.34	1.35
LikelyColonicOrigin_Piperine -CH2 +3H2 (desmethyltetrahydropiperine) glucuronide isomer (2)	ME877556	0.10	1.13	2.36	1.38
Metoprolol acid	ME877471	0.01	1.28	2.68	1.75
Betonicine	ME877413	0.21	1.30	2.84	1.14
Octanoylcarnitine	ME877274	0.61	1.08	2.51	1.11
LikelyColonicOrigin_Piperine -CH2 +3H2 +O (hydroxydesmethyltetrahydropiperine) sulfate isomer (1)	ME877247	0.41	1.16	2.52	0.89
Piperine	ME877418	0.50	1.03	2.49	0.89
Omeprazole N-oxide	ME877487	4.54	0.00	NA	0.15
4-Hydroxyomeprazole sulfide	ME877400	3.40	0.03	0.01	0.23
Omeprazole sulfide	ME877578	3.85	0.14	0.09	0.37
LikelyColonicOrigin_Stercobilinogen isomer, late-eluting (biliverdin +7H2)	ME877495	2.84	0.34	1.50	0.32
Oxypurinol	ME877339	2.36	0.32	NA	NA
Cetirizine	ME877601	2.39	0.03	NA	0.10
Omeprazole sulfone	ME877359	2.19	0.03	NA	0.13
Ala-Gln	ME877326	2.10	0.55	0.47	1.59
Arg-Ala	ME877559	2.36	0.48	0.23	1.22
L-Anserine	ME877420	2.68	0.39	0.33	1.54
Spermine	ME877457	2.54	0.46	0.12	1.42
3-Methyladenine	ME877605	2.06	0.74	0.87	0.98
LikelyColonicOrigin_Urobilin isomer, late-eluting (biliverdin +5H2)	ME877588	1.99	0.60	0.79	0.75
LikelyColonicOrigin_Hexahydrohippuric acid	ME877497	2.14	0.77	0.49	0.97
Thymol	ME877408	2.22	0.80	0.44	0.64
DL-Sulforaphane N-acetyl-L-cysteine	ME877348	2.23	0.71	0.02	0.99
3-(1-Pyrazolyl)-alanine	ME877459	2.74	0.57	0.17	0.78
Thymine	ME877503	2.53	0.51	0.26	0.72
Acetaminophen	ME877507	0.06	1.19	1.68	2.68
Acetaminophen sulfate	ME877345	0.01	1.11	1.83	3.00
3-Pyridinemethanol	ME877415	0.26	1.24	1.51	2.17
N-Methylhistidine	ME877275	0.49	1.20	0.85	2.32
Metformin	ME877582	0.00	1.14	0.01	4.09
Diphenhydramine	ME877608	0.00	1.47	0.00	3.25
Gabapentin	ME877525	0.00	1.36	0.00	3.21
D,L-N,N-Didesmethyl-O-desmethylvenlafaxine	ME877253	0.00	1.52	0.00	2.59
O-Desmethyl-cis-tramadol	ME877533	0.00	1.56	0.00	2.80
Tramadol	ME877519	0.00	1.61	0.00	2.79
S-Methyl-3-thioacetaminophen	ME877386	0.07	1.37	0.27	2.53
2-Hydroxyibuprofen	ME877528	0.01	1.27	0.01	2.24
4-Pyridoxate	ME877337	0.08	1.44	0.05	2.38
1_Creatinine_d3	ME877233	0.17	0.09	0.10	0.09
Arg-Gln	ME877461	0.21	1.65	0.07	0.05
N-Bisdesmethyl Tramadol	ME877480	0.34	1.87	0.29	0.12
Amlodipine	ME877334	0.42	2.52	NA	0.18
Ethylenediaminetetraacetic acid	ME877379	0.00	1.96	NA	0.09
Lisinopril	ME877494	NA	1.83	NA	0.17
1^-Hydroxymidazolam .beta.-D-glucuronide	ME877343	NA	2.08	0.02	0.24
Cefpodoxime	ME877561	NA	2.17	NA	0.22
Doxylamine	ME877320	0.01	2.27	NA	0.30
Ibuprofen .beta.-D-glucuronide	ME877243	0.03	2.21	NA	0.43
Ipratropium cation	ME877437	NA	2.33	0.37	0.32
Clopidogrel carboxylic acid	ME877280	0.00	2.49	NA	0.34
Rosuvastatin	ME877258	NA	2.38	NA	0.54
trans-3^-Hydroxycotinine O-.beta.-D-glucuronide	ME877546	0.10	2.51	0.05	0.63
Ondansetron	ME877297	0.00	1.21	NA	1.03
Bisoprolol	ME877506	NA	1.28	NA	0.77
Nicotine N-.beta.-D-glucuronide	ME877382	0.00	1.50	NA	0.83
Fentanyl	ME877460	0.08	1.54	NA	0.44
Midazolam	ME877282	NA	1.55	NA	0.26
Clopidogrel	ME877314	0.17	1.53	0.02	0.65
Carvedilol	ME877444	0.05	1.73	0.14	0.57
Cotinine N-.beta.-D-glucuronide	ME877580	0.03	1.71	0.00	0.57
Cotinine	ME877527	0.04	1.92	0.05	0.84
Desmethylcitalopram	ME877469	0.02	1.76	0.01	0.82
Norlidocaine	ME877553	0.01	1.98	0.08	1.00
Ornithine	ME877246	0.13	1.83	0.09	1.01
(R,S)-Norcotinine	ME877307	0.24	1.85	0.08	1.00
Pyridoxal	ME877488	0.23	1.86	0.17	0.65
rac-Didemethylcitalopram	ME877493	0.22	1.67	0.14	0.80
Allopurinol	ME877439	0.25	1.76	0.25	0.88
N-Methyl-.gamma.-oxo-3-pyridinebutanamide	ME877551	0.31	1.68	0.26	0.81
LikelyColonicOrigin_Enterolactone glucuronide (Isomer 1)	ME877589	0.44	1.63	0.09	0.89
2-Aminoethylphosphonic acid	ME877482	0.39	1.61	0.03	1.05
LikelyColonicOrigin_2-Aminophenol acetate glucuronide (?)	ME877262	0.36	1.60	0.18	1.02
Pyridoxamine	ME877423	0.26	1.72	0.10	1.19
3-trans-Hydroxynorcotinine	ME877305	0.31	1.69	0.28	1.11
Cystine	ME877394	0.32	1.71	0.29	0.99
Lidocaine-N-Oxide	ME877584	0.00	2.20	0.01	1.05
Anabasine	ME877412	0.37	2.05	0.11	0.80
Escitalopram	ME877555	0.00	2.11	0.00	0.67
trans-Nicotine-1^-oxide	ME877502	0.03	2.08	0.02	0.63
Cyromazine (?)	ME877399	0.12	1.71	0.78	1.01
O-Phosphocholine	ME877586	0.15	1.73	0.52	0.75
Pseudoephedrine/ephedrine	ME877390	0.30	1.68	0.54	0.99
ar-Turmerone	ME877421	0.91	1.48	0.35	0.53
Arg-Glu	ME877322	0.68	1.39	0.23	0.73
Theanine	ME877277	0.75	1.53	0.42	0.73
Synephrine	ME877591	0.62	1.68	0.59	0.52
S-Carboxymethyl-L-cysteine	ME877309	0.34	1.52	0.38	0.66
Melamine	ME877362	0.55	1.60	0.35	0.67
Adenosine 3^-monophosphate	ME877397	0.46	1.64	0.40	0.57
Finasteride	ME877278	0.50	1.69	0.36	0.58
Cucurbitin	ME877293	0.15	1.64	0.14	1.73
Benzhydrol	ME877475	0.18	1.54	0.13	2.02
Lidocaine	ME877426	0.00	1.73	0.01	1.98
His-Gln	ME877269	0.62	1.25	0.31	1.23
LikelyColonicOrigin_3-Hydroxyhippuric acid sulfate	ME877508	0.44	1.34	0.27	1.26
4-Guanidinobutyric acid	ME877518	0.55	1.58	0.22	1.08
Pantothenic acid	ME877312	0.59	1.51	0.26	1.27
Indole-3-carboxaldehyde	ME877448	0.82	1.49	0.03	1.04
Riboflavin	ME877248	0.76	1.23	0.23	1.06
(S)-Cotinine N-oxide	ME877265	0.05	1.80	0.02	1.34
trans-3^-Hydroxycotinine	ME877572	0.02	1.77	0.02	1.22
Methylecgonine	ME877476	0.19	1.68	0.25	1.37
2,5,7,8-Tetramethyl-2-(.beta.-carboxyethyl)-6-hydroxychroman	ME877249	0.25	1.63	0.14	1.52
Arginine	ME877436	0.27	1.62	0.18	1.53
6-Hydroxymelatonin	ME877450	0.14	1.51	0.14	1.25
Carboxyibuprofen	ME877287	0.32	1.46	0.16	1.39
3-Methyloxyindole	ME877252	0.12	1.67	0.56	1.36
Pyridoxine	ME877401	0.42	1.53	0.61	1.48
4-Hydroxyhippuric acid	ME877602	0.46	1.48	0.40	1.55
Lysine	ME877380	0.45	1.46	0.44	1.62
7-Methylguanosine	ME877443	0.85	1.25	NA	0.23
.epsilon.-Caprolactam	ME877360	1.32	1.33	0.18	0.52
Adenosine 3^,5^-cyclic monophosphate	ME877356	1.70	0.82	1.14	0.21
LikelyColonicOrigin_5-(3^,5^-Dihydroxyphenyl)-gamma-valerolactone glucuronide	ME877500	1.48	0.53	0.51	NA
1_Carnitine_d3	ME877230	0.91	0.45	0.60	0.36
1_Creatine_d3	ME877232	0.78	0.30	0.47	0.21
2-Butoxypyridine	ME877440	1.85	0.79	0.85	1.25
3,5-Lutidine	ME877336	1.55	0.89	1.03	1.31
N,N-dimethylaniline	ME877370	1.52	0.87	0.95	1.52
L-Leucine	ME877496	1.63	0.84	1.66	0.90
Caffeine	ME877504	1.91	0.57	1.81	1.36
2-Aminophenol	ME877263	1.62	0.75	1.47	1.44
N-(2-Furoyl)glycine	ME877389	1.66	0.64	1.63	1.35
Losartan	ME877467	0.00	1.96	1.69	0.23
3-Cysteinylacetaminophen	ME877395	0.00	1.27	1.56	1.38
Melatonin	ME877290	0.06	1.40	1.66	0.83
p-Acetamidophenyl .beta.-D-glucuronide	ME877351	0.00	1.63	1.48	0.63
Daidzein	ME877606	0.36	1.37	1.24	0.76
trans-4-Hydroxy-L-proline	ME877462	0.59	1.49	1.11	0.78
LikelyColonicOrigin_Piperine -CH2 +3H2 +O (hydroxydesmethyltetrahydropiperine) glucuronide isomer (2)	ME877289	0.08	1.38	1.16	0.75
3-Hydroxykynurenine	ME877536	0.20	1.51	1.28	1.02
Kynurenine	ME877585	0.34	1.53	1.23	1.06
1,7-Dimethyluric acid	ME877427	0.80	0.95	1.67	1.16
1-Methyluric acid	ME877473	0.61	1.07	1.77	1.03
1-Methylxanthine	ME877414	0.95	1.09	1.89	0.82
Actrarit	ME877409	0.87	1.13	1.90	0.87
3,4-Dimethoxycinnamic acid	ME877325	0.84	1.15	1.94	1.11
LikelyColonicOrigin_Glycocholic acid (2)	ME877491	0.77	0.95	2.06	0.97
1,7-Dimethylxanthine	ME877483	0.68	1.13	2.13	1.33
3-Hydroxybutyrylcarnitine	ME877522	0.51	1.20	1.74	1.35
Stachydrine	ME877266	0.66	1.19	1.78	1.39
Dicyclohexylamine	ME877562	1.14	1.05	1.85	0.47
L-Carnitine	ME877458	1.16	1.11	1.33	0.88
Glu-Thr	ME877373	0.90	1.09	1.26	0.68
Androstan-3-ol-17-one 3-glucuronide	ME877538	0.95	0.99	1.31	0.93
L-Glutarylcarnitine	ME877435	0.95	1.00	1.48	0.78
Cytidine	ME877526	1.15	0.87	1.82	0.95
Cyclohexanamine	ME877456	1.13	1.03	1.66	0.94
Cyclo(Leu-Pro)	ME877517	1.03	1.17	1.63	0.81
Hexaethylene glycol	ME877349	1.09	1.19	0.28	1.53
Asp-Pro	ME877530	1.08	1.00	0.49	1.19
Pro-Ala	ME877298	1.36	1.18	0.40	0.97
Cytosine	ME877453	1.36	1.13	0.48	1.11
Maltol	ME877573	1.28	1.10	0.46	1.07
Mepiquat cation (?)	ME877425	1.29	1.11	0.58	1.21
Pro-Thr	ME877318	1.38	1.01	0.49	1.21
Lys-Ala	ME877481	1.37	1.08	0.37	1.33
N-Acetylhistamine	ME877566	1.35	1.10	0.42	1.28
Carnosine	ME877268	1.47	0.96	0.62	1.47
Pro-Gln	ME877509	1.51	0.75	0.36	1.39
2-Acetylpyrazine	ME877279	1.57	1.02	0.26	1.25
Pro-Ser	ME877244	1.62	0.91	0.38	1.20
Acetic acid, 2,2^-[oxybis(2,1-ethanediyloxy)]bis-	ME877328	1.39	1.01	0.17	0.85
2-Pyridylacetic acid	ME877259	1.17	1.26	0.29	1.07
Bisabolol oxide A	ME877550	1.12	1.16	0.30	1.00
Thiamine cation	ME877376	1.04	1.23	0.25	1.18
2,2^,2^^-Nitrilotriethanol	ME877317	1.06	1.31	0.13	1.20
Allantoic acid	ME877433	1.10	1.29	0.14	1.20
Pterine	ME877330	1.08	1.05	0.35	0.86
Guanidinopropionic acid	ME877385	1.28	1.27	0.27	0.85
Lys-Gly	ME877323	1.04	1.35	0.35	0.78
7-Methyluric acid	ME877587	1.54	0.91	1.05	0.50
Guanine	ME877535	1.52	1.00	1.16	0.82
Phenylacetaldehyde	ME877292	1.43	1.20	1.00	0.34
4-Hydroxy-6-methyl-2-pyrone	ME877431	1.19	1.04	0.79	0.61
N-Acetyl-O-methyltyrosine	ME877331	1.42	1.06	0.92	0.63
Pro-Phe	ME877358	1.11	1.00	0.76	0.93
Stercobilin	ME877520	1.19	1.01	0.69	0.86
(+)-Dihydrocervone	ME877251	1.15	0.97	0.60	1.06
Phe-Pro	ME877547	1.17	1.07	0.61	0.96
2^-Deoxyadenosine	ME877449	1.25	1.16	0.86	0.94
Nicotinamide riboside cation	ME877367	1.34	1.03	0.90	0.92
N6-Methyladenosine	ME877540	1.32	1.06	0.71	0.97
Pro-Pro	ME877501	1.32	1.13	0.68	1.06
ectoine	ME877552	1.41	1.08	0.82	0.96
Histamine	ME877432	1.46	1.05	0.74	1.03
Adenosine	ME877446	1.36	1.04	1.09	1.03
Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-(1-methylethyl)-	ME877568	1.45	1.00	1.03	1.05
Indole-3-acetamide	ME877603	1.19	1.14	0.94	1.08
4-Imidazoleacetic acid	ME877466	1.23	1.10	1.07	1.12
Hypoxanthine	ME877296	1.32	1.05	1.01	1.15
1_Lysine-d8	ME877237	1.19	0.91	0.93	1.22
3-Pyridylacetic acid	ME877548	1.26	1.04	0.89	1.40
1_CUDA iSTD	ME877234	1.34	0.73	1.15	0.74
1_1-Methylnicotinamide-d3	ME877226	1.06	0.75	1.10	0.70
1_TMAO_d9	ME877241	1.15	0.84	0.88	0.69
1_Acetylcarnitine_d3	ME877227	1.10	0.72	0.95	0.75
1_Choline_d9	ME877231	1.15	0.77	0.89	0.76
(3-Carboxypropyl)trimethylammonium cation	ME877365	1.18	1.17	1.04	0.93
5^-Methylthioadenosine	ME877558	1.11	1.18	0.94	0.74
1_Arginine_d7	ME877229	0.99	0.94	0.82	1.14
N-Acetylaspartylglutamic acid	ME877454	0.91	1.06	0.86	1.06
1_Glutamic Acid_d3	ME877235	0.91	0.89	0.77	0.96
1_Alanine_d3	ME877228	0.97	0.88	0.92	0.82
1_Glutamine_d5	ME877236	0.94	0.92	0.87	0.88
5-Amino-1-.beta.-D-ribofuranosyl-1H-imidazole-4-carboxamide	ME877499	1.17	0.91	1.09	0.92
1_Tryptophan-d5	ME877242	1.10	0.99	0.91	0.85
1_Phenylalanine-d8	ME877239	1.08	0.97	1.01	0.93
Taurine	ME877571	1.02	1.01	0.94	0.95
D-Asparagine	ME877281	0.58	1.43	0.63	1.37
Guanidinosuccinic acid	ME877543	0.52	1.52	0.53	1.21
Indole-3-carbinol	ME877357	0.55	1.51	0.67	1.25
Pipecolic acid	ME877338	0.90	1.33	0.39	1.18
N-.alpha.-Acetyl-L-ornithine	ME877372	0.78	1.33	0.56	1.41
Glu-Pro	ME877583	0.68	1.34	0.53	1.28
Xanthosine	ME877521	0.75	1.24	0.56	1.17
3-Ureidopropionic acid	ME877374	0.81	1.36	0.54	1.21
Glutamic acid	ME877549	0.76	1.37	0.65	1.21
piperidine	ME877430	0.65	1.34	0.78	1.19
Betaine aldehyde cation	ME877515	0.75	1.34	0.76	1.27
Glucosamine	ME877410	0.77	1.35	0.79	1.19
S-Adenosyl-homocysteine	ME877600	0.49	1.34	0.87	1.05
L-Saccharopine	ME877597	0.51	1.27	0.78	1.03
N1,N12-Diacetylspermine	ME877429	0.56	1.31	0.80	1.11
N-Acetylneuraminic acid, 2,3-dehydro-2-deoxy-	ME877366	0.57	1.31	0.80	1.09
S-succinylcysteine	ME877574	0.57	1.42	0.82	0.94
S-Sulfocysteine	ME877428	0.65	1.52	0.79	0.90
N-Acetylneuraminic acid	ME877377	0.61	1.46	0.78	1.11
2,3,5-Trimethylpyrazine	ME877341	0.62	1.48	0.69	1.02
Pyridine	ME877375	0.60	1.49	0.69	1.03
Lys-Asp	ME877264	0.69	1.36	0.70	1.07
Homoserine	ME877529	0.67	1.44	0.81	1.00
L-Methionine	ME877300	0.69	1.42	0.86	1.04
N,N-Dimethylguanosine	ME877498	0.68	1.33	0.83	1.08
2-Dimethylamino-6-hydroxypurine	ME877570	0.72	1.38	0.86	1.14
Glycine	ME877286	0.71	1.40	0.81	1.09
LikelyColonicOrigin_2-Aminophenol sulfate	ME877542	0.47	1.39	0.48	0.84
Piperitone	ME877593	0.35	1.43	0.48	0.91
N-Tigloylglycine	ME877554	0.72	1.46	0.52	1.00
Unknown	ME877354	0.73	1.53	0.41	0.94
L-Cysteine-glutathione disulfide	ME877256	0.57	1.29	0.45	1.06
L-Homoarginine	ME877484	0.53	1.47	0.59	1.01
Putrescine	ME877383	0.61	1.42	0.53	1.00
N-Acetylglucosaminylasparagine	ME877594	0.60	1.27	0.67	0.95
P-Toluenesulfonic acid	ME877371	0.56	1.38	0.63	0.94
Glu-Gln	ME877407	1.02	1.13	0.62	0.71
1,3-Cyclohexanedione	ME877327	1.11	1.31	0.80	0.61
4-Hydroxyquinoline	ME877463	0.97	1.38	0.85	0.76
S-Adenosyl-methionine	ME877406	0.74	1.38	0.75	0.85
N8-Acetylspermidine	ME877302	0.85	1.37	0.77	0.98
Phenethylacetate	ME877405	0.90	1.33	0.78	0.97
Guanosine-3^,5^-cyclic monophosphate	ME877604	0.74	1.16	0.73	1.07
N2-Methylguanosine	ME877510	0.81	1.13	0.76	1.00
1-Methylguanosine	ME877532	0.83	1.19	0.64	0.83
Hexanoyl-L-carnitine	ME877545	0.97	1.15	0.81	0.91
1_Methionine_d8	ME877238	0.85	1.09	0.81	0.84
1_Serine_d3	ME877240	0.91	1.10	0.75	0.89
Argininosuccinic acid	ME877381	1.12	1.20	0.58	0.88
Adenine	ME877310	1.13	1.25	0.56	0.97
4,6-Diamino-5-formamidopyrimidine	ME877416	1.07	1.28	0.63	0.99
2-[(4-Aminobenzoyl)amino]acetic acid	ME877332	1.11	1.26	0.59	1.03
Nudifloramide	ME877369	1.09	1.26	0.63	1.03
N-acetyl putrescine	ME877384	0.96	1.31	0.59	1.13
DL-Lanthionine	ME877294	0.91	1.31	0.54	0.91
Pro-Glu	ME877478	0.88	1.30	0.47	1.04
Asp-Arg	ME877468	0.94	1.26	0.56	1.03
N-Acetyltryptophan	ME877295	0.91	1.29	0.52	1.01
2,6-Dimethylpyridine	ME877447	1.30	1.29	0.68	1.12
D-2-Aminoadipic acid	ME877455	1.12	1.17	0.70	1.29
N6,N6-dimethyllysine	ME877581	1.08	1.19	0.79	1.24
2-Methylbutyryl-L-carnitine	ME877346	1.17	1.16	0.74	1.20
Guanidineacetic acid	ME877257	1.16	1.15	0.77	1.21
1-Methylhistamine	ME877301	1.21	1.18	0.62	1.10
2-Butyl-3-methylpyrazine	ME877353	1.10	1.21	0.57	1.26
Nicotinamide N-oxide	ME877531	1.13	1.21	0.59	1.15
(R)-Butyrylcarnitine	ME877485	1.13	1.20	0.65	1.19
3-Methyl-L-histidine	ME877361	1.05	1.15	0.88	1.38
His-Gly	ME877402	0.88	1.18	0.82	1.31
Creatine	ME877271	0.96	1.22	0.80	1.33
Urocanic acid	ME877398	0.97	1.23	0.83	1.25
1-Methylnicotinamide cation	ME877393	1.07	1.22	0.82	1.12
Niacinamide	ME877285	1.06	1.25	0.78	1.00
N-MethylUrea	ME877563	0.97	1.27	0.76	1.05
3^-O-Methylcytidine	ME877505	0.90	1.25	0.72	1.04
Asp-His	ME877333	0.87	1.26	0.68	1.08
.alpha.-L-Asp-Gly	ME877364	0.84	1.25	0.72	1.16
Alanine	ME877479	0.86	1.31	0.80	1.15
gamma-Glutamylisoleucine	ME877511	0.84	1.24	0.80	1.18
Isoleucine	ME877245	0.94	1.27	0.85	1.12
Z-Ligustilide	ME877352	0.95	1.20	0.77	1.13
Arg-Gly	ME877579	0.91	1.17	0.62	1.15
N-Methylisoleucine	ME877388	1.04	1.24	0.67	1.17
Cystathionine	ME877350	0.99	1.18	0.70	1.18
Pentaethylene glycol	ME877368	1.02	1.18	0.74	1.20
3-Aminophenol	ME877272	0.48	1.38	1.28	1.32
Phenylacetylglutamine	ME877363	0.64	1.31	1.17	1.36
Alliin	ME877576	0.65	1.32	1.26	1.21
Dimethyl sulfoxide	ME877342	0.59	1.39	1.21	1.26
Glycerophosphocholine	ME877514	0.54	1.40	1.17	1.19
LikelyColonicOrigin_Phenylacetylhistidine (?)	ME877596	0.38	1.28	1.05	1.08
N-Carboxyethyl-.gamma.-aminobutyric acid	ME877513	0.58	1.43	1.16	1.04
N.epsilon.-Methyl-L-lysine	ME877465	0.52	1.47	0.96	1.13
Phe-Gly	ME877316	0.45	1.41	0.95	1.15
Malonyl-L-carnitine	ME877599	0.59	1.33	0.96	1.17
Acetylcholine cation	ME877445	0.57	1.40	1.09	1.21
N.alpha.-Acetyl-L-lysine	ME877537	0.58	1.41	1.02	1.19
Citrulline	ME877492	0.59	1.25	1.06	1.56
LikelyColonicOrigin_3-Hydroxyphenylacetylglutamine (?)	ME877403	0.40	1.36	0.99	1.41
LikelyColonicOrigin_Hemistercobilin	ME877422	0.36	1.23	0.81	1.48
N-Methyl-L-proline	ME877273	0.46	1.41	0.80	1.58
7,8-Dihydrobiopterin	ME877299	0.67	1.02	1.31	1.35
Acetyl-carnitine	ME877489	0.87	1.16	1.27	1.43
Betaine	ME877391	0.92	1.18	1.13	1.33
Sucrose	ME877276	0.90	1.16	1.05	1.41
Ethanolamine	ME877340	1.15	1.08	1.26	1.21
Trigonelline	ME877560	1.09	1.08	1.25	1.34
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE	ME877417	1.02	1.18	1.27	1.05
Val-Pro	ME877313	1.05	1.13	1.33	1.10
5-Acetylamino-6-amino-3-methyluracil	ME877464	0.94	1.09	1.29	1.22
L-Propionylcarnitine	ME877523	1.00	1.16	1.23	1.22
Trimethylamine N-oxide (TMAO)	ME877534	0.95	1.17	1.25	1.24
7,8-Dihydroneopterin	ME877590	0.62	1.15	0.96	1.06
gamma-Glutamyltyrosine	ME877544	0.74	1.15	0.98	0.92
Hippuric acid	ME877474	1.09	1.13	1.12	1.22
Creatinine	ME877283	1.01	1.18	1.12	1.19
Histidine	ME877329	0.99	1.19	1.07	1.22
(2R)-3-Hydroxyisovaleroylcarnitine	ME877344	0.98	1.13	1.03	1.19
N-Acetyl-L-carnosine	ME877254	1.01	1.11	1.03	1.19
Urea	ME877575	1.09	1.16	1.02	1.18
7-Methylguanine	ME877308	1.04	1.19	1.00	1.17
Methionine sulfoxide	ME877472	1.02	1.17	0.99	1.21
1-Methyladenosine	ME877311	0.93	1.27	1.00	1.05
3-Methylcytidine	ME877490	0.98	1.15	1.01	1.08
Isoxanthopterin	ME877315	0.85	1.21	1.03	1.12
5-Hydroxyindole	ME877396	0.92	1.24	1.05	1.16
N-Acetylhistidine	ME877378	0.90	1.24	1.08	1.19
L-Glutamine	ME877598	0.92	1.23	0.99	1.25
Proline-hydroxyproline	ME877452	0.87	1.25	0.99	1.24
1-Methyl-L-histidine	ME877260	0.92	1.27	0.94	1.13
N,N-Dimethylarginine (b)	ME877335	0.93	1.25	0.96	1.15
Serine	ME877411	0.85	1.29	0.93	1.20
Ala-Ala	ME877284	0.89	1.28	0.89	1.18
L-Homocitrulline	ME877564	0.87	1.29	0.91	1.17
L-Threonine	ME877250	0.79	1.27	1.20	1.19
DL-Phenylalanine	ME877267	0.84	1.28	1.14	1.10
Glu-Phe	ME877569	0.87	1.24	1.20	1.15
N,N-Dimethylarginine (a)	ME877434	0.91	1.24	1.14	1.12
N-Methylleucine	ME877565	0.66	1.40	1.02	1.05
Choline cation	ME877438	0.74	1.33	1.09	1.16
Indole-6-carboxaldehyde	ME877541	0.72	1.35	1.08	1.10
Tryptophan	ME877477	0.72	1.35	1.08	1.10
Asp-Asp	ME877304	0.76	1.31	0.97	0.93
N-epsilon-Acetyllysine	ME877291	0.84	1.31	1.05	1.05
Proline	ME877451	0.76	1.29	1.00	1.05
Quinoline-2,4-diol	ME877321	0.76	1.27	0.97	1.04
N~5~-Carbamoyl-N~2~-(phenylacetyl)ornithine	ME877306	0.42	1.23	1.30	1.03
L-Isoserine	ME877255	0.64	1.30	1.51	1.14
Quinoline-2,8-diol	ME877607	0.56	1.39	1.41	1.06
Decanoyl-L-carnitine	ME877404	0.91	1.20	1.49	1.05
Serotonin	ME877486	0.85	1.22	1.55	1.02
2^-O-Methyladenosine	ME877303	0.90	1.21	1.19	0.86
5-Hydroxylysine	ME877592	0.91	1.25	1.29	0.98
LikelyColonicOrigin_Cinnamoylcarnitine	ME877347	0.64	1.14	1.23	1.03
N-Acetyl-L-glutamine	ME877387	0.78	1.15	1.22	1.03
3-Methoxytyramine	ME877288	0.69	1.25	1.36	1.04
Adipoyl-L-carnitine	ME877261	0.61	1.25	1.26	0.94

Factors:

F1	Sample source:Urine \| Disease:healthy control
F2	Sample source:Urine \| Disease:kidney stone
F3	Sample source:Urine \| Disease:NA
F4	Sample source:Urine \| Disease:pooled control

Data matrix