Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for (Study ST001782)

(Analysis AN002893)

Metabolite	Structure	F1	F2	F3	F4	F5	F6	F7	F8
3-Pyridin-3-yl-2-thiophen-2-ylprop-2-enenitrile	ME412609	0.00	0.01	0.02	0.01	0.01	7.91	0.02	0.01
Olanzapine	ME412775	0.00	0.03	0.05	0.03	0.02	7.83	0.01	0.03
Clozapine	ME412658	0.01	0.00	0.00	7.97	0.00	0.01	0.01	0.00
Clozapine N-oxide	ME412659	0.01	0.01	0.02	7.90	0.01	0.01	0.02	0.01
Promethazine sulfoxide	ME412810	0.07	0.11	0.12	0.10	7.22	0.07	0.19	0.12
Chlorpromazine	ME412647	0.00	0.00	0.01	0.09	7.88	0.00	0.00	0.01
Promazine 5-sulfoxide	ME412809	0.05	0.04	0.04	0.05	7.67	0.04	0.07	0.04
Quetiapine	ME412821	0.04	0.13	5.13	2.26	0.14	0.10	0.10	0.10
11,12-Epoxyeicosatrienoic acid	ME412565	0.14	0.28	6.27	0.09	0.42	0.09	0.06	0.65
Adenosine monophosphate	ME412627	0.23	0.18	6.21	0.20	0.26	0.13	0.46	0.33
CID 134693179	ME412652	0.66	4.49	0.05	0.13	0.58	0.20	0.16	1.73
Sorbitan laurate	ME412832	0.12	4.70	0.16	0.30	0.44	0.16	0.28	1.84
Dibutyl malate	ME412669	0.37	5.34	0.18	0.49	0.47	0.38	0.33	0.44
Hexadecanedioic acid	ME412707	0.08	4.77	0.08	1.25	0.39	0.29	0.82	0.32
19,20-DiHDPA	ME412575	0.27	3.06	0.32	0.79	0.64	0.40	1.53	0.99
Tetradecanedioic acid	ME412846	0.27	3.38	0.26	1.18	0.67	0.53	1.12	0.59
3-Oxotetradecanoic acid	ME412608	0.09	3.53	0.22	1.41	0.78	0.87	0.73	0.37
PS(16:0/16:1(9Z))	ME412815	0.12	3.63	0.16	1.78	0.60	0.70	0.72	0.29
20-Hydroxyeicosatetraenoic acid	ME412584	0.40	3.63	0.62	1.03	0.43	0.67	0.52	0.68
9(S)-HPODE	ME412623	0.22	4.22	0.25	1.22	0.39	0.41	0.64	0.66
12-Hydroxydodecanoic acid	ME412571	0.13	4.20	0.28	0.90	0.74	0.72	0.67	0.36
(R)-3-Hydroxy myristic acid	ME412556	0.15	4.06	0.30	0.78	0.82	0.71	0.67	0.51
5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid	ME412620	0.04	2.62	1.43	0.03	0.60	0.17	0.59	2.52
Oleoylethanolamide	ME412779	0.13	1.38	2.59	0.14	0.09	0.14	0.02	3.51
Palmitic amide	ME412786	0.26	1.69	1.92	0.19	0.20	0.24	0.32	3.19
Octadecanamide	ME412773	0.27	1.69	2.31	0.23	0.13	0.24	0.15	2.98
Pimilprost	ME412798	0.18	1.68	2.25	0.46	0.25	0.12	0.31	2.75
Leucylproline	ME412725	0.16	0.37	0.57	0.16	4.16	0.16	1.44	0.99
Pyrogallol-2-O-sulphate	ME412819	0.35	0.70	0.53	0.12	3.66	1.24	0.14	1.25
Artemether	ME412633	0.43	0.55	0.41	0.46	3.27	1.05	1.11	0.73
Fenethazine	ME412689	0.75	0.62	0.65	0.68	3.09	0.77	0.75	0.69
3-Hydroxytetradecanoyl carnitine	ME412605	0.25	2.92	0.15	2.66	0.37	1.06	0.42	0.17
12(S)-Leukotriene B4	ME412569	0.28	2.65	0.34	2.17	0.41	0.45	0.74	0.97
Methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate	ME412754	0.17	2.37	0.25	2.67	0.81	0.53	0.77	0.43
Hexanamide	ME412708	0.21	0.39	0.74	2.47	0.45	0.87	2.17	0.69
(±)-Camphoric acid	ME412553	0.21	1.12	0.23	3.33	0.76	0.70	1.25	0.39
Glycerol tributanoate	ME412703	0.27	1.25	0.37	3.42	0.80	0.29	1.16	0.43
DIBOA-Glc	ME412668	2.19	1.43	1.58	0.37	0.37	0.95	0.59	0.52
Histamine	ME412711	3.23	0.63	1.54	0.68	0.61	0.43	0.38	0.51
Sucrose	ME412840	0.38	0.27	1.39	0.61	2.43	0.80	1.50	0.61
N1-Acetylspermidine	ME412759	0.44	0.35	0.39	1.55	2.30	0.78	1.35	0.85
Aspartyl-L-proline	ME412636	0.70	0.34	0.52	0.93	2.36	0.77	1.39	0.99
Valeroidine	ME412868	0.77	0.44	0.29	1.02	2.21	0.65	1.88	0.74
Ascorbic acid	ME412634	1.33	0.05	0.06	1.25	1.36	0.72	2.45	0.77
D-Glucuronic acid	ME412667	1.26	0.06	0.08	1.49	1.17	0.85	2.24	0.85
Itaconic acid	ME412718	1.22	0.11	0.07	1.48	1.14	0.85	2.25	0.87
Ophthalmic acid	ME412780	0.87	0.21	0.35	1.06	1.43	0.77	2.63	0.68
Oxidized glutathione	ME412781	0.91	0.42	0.35	0.83	1.42	0.95	2.21	0.92
dacisteine	ME412664	0.42	0.38	0.18	1.49	1.31	1.42	1.69	1.12
Succinic acid	ME412838	0.50	0.37	0.08	1.02	1.33	1.14	2.38	1.18
Succinic anhydride	ME412839	0.35	0.26	0.07	0.83	1.56	0.99	2.47	1.46
Azelnidipine	ME412639	1.18	0.27	0.32	1.53	1.43	1.47	0.94	0.86
Bilirubin	ME412641	1.11	0.25	0.36	1.21	1.62	1.32	1.22	0.92
Glycocholic acid	ME412704	2.04	0.19	0.10	0.41	1.71	1.05	2.25	0.25
Pentamidine	ME412792	1.08	0.70	0.24	1.17	1.57	1.15	1.65	0.44
Palmitoylethanolamide	ME412788	1.28	0.33	0.05	1.26	1.59	1.27	2.12	0.09
Prostaglandin G2 2-glyceryl Ester	ME412813	1.31	0.31	0.06	1.14	1.80	1.23	2.05	0.08
Dibutyl phthalate	ME412670	1.31	0.50	0.09	1.20	1.85	1.17	1.73	0.15
Palmitic acid	ME412785	1.49	0.37	0.08	1.32	1.52	1.32	1.77	0.13
3-Carboxy-4-methyl-5-propyl-2-furanpropionate	ME412600	1.86	0.29	0.19	0.83	1.48	1.18	1.74	0.42
2-Ethyl-4,5-dimethylthiazole	ME412588	1.53	0.38	0.24	1.23	1.73	0.73	1.68	0.48
Tranexamic Acid	ME412855	1.93	0.40	0.20	1.24	1.45	0.72	1.63	0.44
3-Hydroxytetradecanedioic acid	ME412604	1.13	3.30	0.32	0.74	0.41	0.75	0.40	0.94
Quercitrin	ME412820	0.83	2.06	0.87	0.87	0.77	1.33	0.55	0.71
10-HDA	ME412563	1.50	2.32	0.65	0.80	0.53	0.90	0.66	0.64
(R)-3-Hydroxydecanoic acid	ME412558	1.34	2.49	0.48	0.99	0.50	0.88	0.55	0.76
(2S)-2-[(2-Methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid	ME412555	1.05	2.50	0.98	0.65	0.86	0.44	0.98	0.53
Taurine	ME412843	1.16	1.98	0.91	0.68	0.94	0.59	0.57	1.16
Traumatic acid	ME412859	0.47	2.15	0.34	1.64	0.93	0.66	0.93	0.87
Acetyl tributyl citrate	ME412625	0.46	2.43	0.48	1.34	0.73	1.08	0.68	0.81
A-12(13)-EpODE	ME412624	0.80	2.53	0.66	1.09	0.63	0.93	0.75	0.62
(S)-9-Hydroxy-10-undecenoic acid	ME412560	0.69	2.68	0.43	1.27	0.76	0.67	0.76	0.73
Lusitanicoside	ME412739	0.68	2.82	0.54	0.49	0.90	0.63	0.60	1.34
Dodecanedioic acid	ME412679	0.67	1.97	0.27	0.95	0.99	0.80	0.92	1.42
N-Acetyl-L-tyrosine	ME412766	0.56	2.30	0.47	0.94	0.84	0.48	1.12	1.29
12(S)-HPETE	ME412568	0.78	0.84	2.29	0.89	0.93	0.89	0.76	0.61
Ectoine	ME412684	2.03	0.34	0.23	0.42	1.62	1.11	0.66	1.58
1-Methylhistamine	ME412579	1.36	0.34	1.85	0.35	1.42	0.42	0.51	1.75
Phenylhydrazine	ME412795	1.28	0.40	1.75	0.40	1.40	0.46	0.57	1.74
Daidzein	ME412665	1.70	0.48	1.03	0.52	1.44	0.95	0.65	1.24
Spermidine	ME412834	1.82	0.47	1.52	0.51	1.51	0.38	0.63	1.16
Ecgonine	ME412683	0.33	1.42	0.37	1.61	1.45	0.75	1.37	0.70
Stearoylcarnitine	ME412837	0.55	1.26	0.49	1.68	1.34	0.76	1.33	0.58
Prohydrojasmon	ME412806	0.34	1.82	0.54	1.74	1.35	0.71	1.07	0.44
Propionylcarnitine	ME412811	0.18	1.62	0.34	1.94	1.35	0.75	1.31	0.52
trans-Hexadec-2-enoyl carnitine	ME412857	0.13	1.77	0.22	1.82	1.32	0.99	1.32	0.43
Butopyronoxyl	ME412643	0.38	2.00	0.39	2.00	0.74	0.60	1.46	0.45
cis-4-Decenedioic acid	ME412654	0.47	1.60	0.33	1.63	0.99	0.75	1.53	0.70
Oleic acid	ME412778	0.30	2.01	0.31	1.45	0.96	0.88	1.60	0.50
Hexanoylglycine	ME412709	0.46	1.03	0.53	2.05	0.85	1.06	1.29	0.73
Propofol	ME412812	0.43	0.84	0.29	2.14	1.39	1.05	1.24	0.62
2,6-Di-tert-butyl-1,4-benzenediol	ME412583	0.81	1.31	0.57	1.96	1.01	0.85	0.96	0.54
2-Octanamidoacetic acid	ME412594	0.27	1.33	0.41	2.05	1.21	1.02	1.01	0.70
trans-2-Dodecenoylcarnitine	ME412856	0.40	1.64	0.33	2.10	1.02	1.02	0.75	0.74
Bisoprolol	ME412642	0.55	1.58	0.34	1.82	0.89	1.47	0.85	0.49
16-Hydroxy hexadecanoic acid	ME412574	0.24	1.10	0.35	2.17	1.02	1.68	0.97	0.47
3, 5-Tetradecadiencarnitine	ME412598	0.42	1.18	0.43	1.79	1.21	1.40	1.02	0.54
cis-5-Tetradecenoylcarnitine	ME412655	0.21	1.36	0.28	1.89	1.40	1.28	1.11	0.46
Pipazethate	ME412799	0.50	0.62	1.32	1.69	1.70	0.52	1.01	0.65
2-Tetrahydrothiopheneacetic acid	ME412597	0.39	0.42	0.47	2.04	1.58	0.58	1.57	0.96
(+)-Calycanthine	ME412550	0.13	0.70	0.82	1.34	1.43	1.04	1.75	0.79
3-Hydroxymethylglutaric acid	ME412602	0.41	0.99	0.39	1.43	1.27	0.54	1.88	1.08
2-Hexenoylcarnitine	ME412590	0.71	0.65	0.72	1.70	1.23	0.64	1.67	0.68
Cytosine	ME412662	0.77	0.69	0.71	1.54	1.11	0.91	1.38	0.89
Diphenol glucuronide	ME412675	1.16	1.14	1.33	0.39	1.13	1.15	0.33	1.37
Astilbin	ME412637	1.36	1.09	0.58	0.74	1.02	1.78	0.45	0.97
Genistein	ME412694	1.05	0.48	0.94	0.81	1.36	1.54	0.63	1.21
12-Hydroxystearic acid	ME412572	0.65	1.60	0.96	1.21	0.69	1.20	0.74	0.94
Palmitoleic acid	ME412787	0.64	1.15	0.92	1.29	0.66	1.53	0.89	0.93
(S)-10,16-Dihydroxyhexadecanoic acid	ME412559	0.34	1.87	0.59	1.16	0.85	1.17	1.09	0.95
N-Stearoyl tyrosine	ME412772	0.54	1.43	0.41	1.37	1.40	1.11	0.97	0.78
2-tert-Butyl-1,4-benzenediol	ME412596	0.89	1.22	0.57	1.46	1.06	1.20	1.03	0.57
12,13-DiHODE	ME412570	0.71	1.61	0.66	1.24	0.86	1.13	1.03	0.76
Methyl jasmonate	ME412755	0.86	1.54	0.51	1.54	0.84	1.18	0.81	0.72
4-Vinylphenol sulfate	ME412619	1.11	1.14	0.34	1.51	1.40	0.82	0.65	1.04
LysoPC(22:5(7Z,10Z,13Z,16Z,19Z)/0:0)	ME412745	1.11	0.95	0.67	1.29	1.33	1.20	0.52	0.94
Dihydroroseoside	ME412674	0.83	0.81	0.66	1.66	1.31	1.51	0.71	0.51
Mexiletine	ME412756	0.72	1.08	0.55	1.43	1.49	1.17	1.10	0.46
Salbutamol	ME412826	0.76	0.90	0.62	1.41	1.55	1.20	1.10	0.45
Glycerol	ME412702	0.69	0.82	0.68	1.25	1.46	1.09	1.06	0.95
4-Hydroxy-5-methyl-3(2H)-thiophenone	ME412612	0.81	0.96	0.91	1.04	1.43	1.12	0.92	0.81
Thiomorpholine 3-carboxylate	ME412849	0.74	0.87	0.92	1.11	1.51	1.12	0.98	0.74
N-Acetylglutamine	ME412763	0.67	0.87	0.54	0.77	1.85	0.77	1.40	1.14
2-Keto-6-acetamidocaproate	ME412591	0.70	0.73	0.63	0.74	1.77	0.84	1.21	1.38
Tetraacetylethylenediamine	ME412845	0.73	0.54	0.58	0.94	1.73	0.72	1.34	1.41
Acetylglycine	ME412626	1.17	0.75	0.69	0.85	1.26	0.81	1.17	1.30
N-gamma-Glutamylglutamine	ME412769	1.26	0.57	0.58	0.78	1.41	0.87	1.19	1.34
Ribothymidine	ME412822	1.17	0.56	0.56	0.77	1.52	0.87	1.25	1.30
DL-Glutamate	ME412676	1.02	0.88	0.65	0.72	1.62	0.74	1.22	1.15
Glu-Gly	ME412696	1.16	0.61	0.78	0.67	1.79	0.80	1.20	0.99
2-Oxoglutaric acid	ME412595	0.91	0.12	0.51	1.04	1.22	1.26	1.76	1.19
Amidosulfonic acid	ME412631	0.54	0.60	0.60	1.17	1.23	0.92	1.78	1.15
L-Asparagine	ME412722	0.56	0.87	0.70	0.81	1.19	1.04	1.84	0.99
Glycyl-L-leucine	ME412705	0.89	0.40	0.66	1.16	1.57	0.95	1.54	0.83
Glutamylglutamic acid	ME412697	0.78	0.44	0.57	0.89	1.82	0.93	1.56	1.02
Glycylproline	ME412706	0.84	0.64	0.50	1.00	1.54	1.04	1.40	1.04
N-Acetyl-L-alanine	ME412764	0.86	0.63	0.72	0.87	1.52	0.90	1.44	1.04
Gluconic acid	ME412695	0.52	0.56	0.60	0.94	1.72	1.01	1.82	0.84
S-Allylcysteine	ME412829	0.77	0.66	0.31	1.06	1.45	1.16	1.77	0.84
Pivagabine	ME412801	0.50	0.65	0.34	1.30	1.49	0.77	1.56	1.39
Tetrahydrocortisol	ME412847	0.34	1.03	0.39	1.26	1.63	0.75	1.19	1.41
Indolelactic acid	ME412715	0.45	0.61	0.78	1.15	1.09	0.78	1.36	1.78
D-Phenyllactic acid	ME412681	0.64	0.72	0.90	1.29	0.92	0.75	1.29	1.49
Phenylacetaldehyde	ME412793	0.63	0.86	0.87	1.25	0.89	0.73	1.26	1.50
Ascorbic acid 2-sulfate	ME412635	0.46	1.18	0.59	1.15	1.04	0.80	1.12	1.67
Theophylline	ME412848	0.53	1.17	0.51	0.84	1.21	0.74	1.25	1.75
Alanylglycine	ME412628	0.94	0.93	0.58	0.85	1.24	0.72	1.46	1.27
Choline	ME412649	0.71	1.02	0.60	0.87	1.44	0.68	1.16	1.52
N-Isovalerylglycine	ME412771	0.81	0.89	0.45	0.84	1.47	0.76	1.35	1.44
N-Acetyltaurine	ME412768	0.58	0.80	0.65	1.07	1.04	1.09	1.30	1.48
Uracil	ME412866	0.72	0.77	0.51	1.06	1.14	0.95	1.29	1.54
Uric acid	ME412867	0.60	0.76	0.37	0.94	1.25	0.88	1.58	1.62
2-Furoic acid	ME412589	0.41	0.78	0.54	1.00	1.39	0.77	1.59	1.51
Citric acid	ME412656	0.47	0.81	0.60	0.96	1.31	0.80	1.58	1.47
Avocadene 1-acetate	ME412638	0.48	0.86	0.65	0.89	1.28	0.74	1.51	1.59
Oxoglutaric acid	ME412783	0.48	0.90	0.71	0.98	1.29	0.73	1.38	1.52
Phosphoric acid	ME412796	0.85	1.47	0.40	0.96	1.01	0.53	1.43	1.34
L-Phenylalanine	ME412733	0.62	1.58	0.41	1.33	0.87	0.74	1.29	1.16
N-Acetyl-L-phenylalanine	ME412765	0.62	1.65	0.38	1.30	0.85	0.73	1.33	1.15
Threonic acid	ME412850	0.58	1.06	0.74	0.82	1.50	0.89	1.51	0.90
3-Tert-Butyladipic acid	ME412610	0.66	1.25	0.54	1.41	1.19	0.76	1.19	1.00
(±)-Furaneol	ME412554	0.80	1.38	0.66	0.86	1.41	0.79	1.14	0.95
2-Methyl-5-nitroaniline	ME412593	0.64	1.22	0.61	1.06	1.35	0.77	1.18	1.17
Tiglylcarnitine	ME412853	0.73	1.19	0.61	1.13	1.34	0.87	1.12	1.02
Formiminoglutamic acid	ME412691	1.47	0.31	1.09	0.84	1.09	1.30	1.32	0.58
Glutamylmethionine	ME412698	1.74	0.63	0.63	0.53	1.12	1.17	1.15	1.04
Glutamylthreonine	ME412700	1.34	0.51	0.88	0.51	1.38	1.15	1.27	0.96
Leucyl-Glutamate	ME412724	1.33	0.63	0.88	0.64	1.26	0.84	1.41	1.02
Creatinine	ME412661	0.68	0.58	1.46	1.07	1.03	1.00	1.02	1.16
Allantoin	ME412629	0.57	0.81	0.96	1.05	1.48	0.80	0.96	1.37
Thymine	ME412852	0.93	0.71	0.92	1.06	1.26	0.70	1.24	1.18
Glutaric acid	ME412701	0.61	0.88	1.05	1.01	1.40	0.83	1.23	0.99
Nicotinic acid	ME412770	0.78	0.69	1.11	1.28	1.24	0.87	1.06	0.97
Thymidine	ME412851	0.92	0.69	0.77	1.19	0.88	0.92	1.62	1.00
Loxoprofen	ME412732	1.05	1.07	1.05	0.74	0.83	0.87	1.33	1.05
Glutamylserine	ME412699	0.65	1.04	0.98	0.93	1.14	0.66	1.64	0.96
Hypoxanthine	ME412712	0.75	0.86	1.16	0.85	0.80	0.81	1.64	1.12
Dihexyverine	ME412672	0.82	0.91	0.88	0.84	1.04	0.86	1.56	1.10
Enviradene	ME412685	0.79	0.99	1.08	0.73	1.02	0.85	1.45	1.09
Deoxyuridine	ME412666	1.32	0.54	0.90	1.08	1.18	0.98	1.26	0.74
Meprobamate	ME412752	1.14	0.46	0.86	0.93	1.03	1.34	1.20	1.03
3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid	ME412601	0.98	0.53	1.06	1.06	1.14	1.20	1.16	0.86
D-Xylonic acid	ME412663	0.89	0.63	1.03	0.90	1.21	1.16	1.20	0.98
Diethyl pyrocarbonate	ME412671	0.91	0.64	1.15	1.00	1.14	1.07	1.22	0.88
D-Mannose	ME412677	0.90	0.76	1.14	0.96	1.05	1.14	1.21	0.84
3-Methylcyclohexanethiol	ME412607	0.97	0.59	0.84	1.01	1.35	1.13	1.13	0.96
Purine	ME412816	0.82	0.55	0.88	1.00	1.27	1.23	1.36	0.90
2-Dodecylbenzenesulfonic acid	ME412587	0.81	0.94	0.94	1.17	0.90	1.05	1.28	0.91
LysoPC(16:1(9Z)/0:0)	ME412742	0.76	0.95	0.69	1.38	1.01	1.14	1.15	0.92
Picrocrocin	ME412797	0.75	0.93	0.75	1.15	1.15	1.07	1.28	0.93
Pipecolic acid	ME412800	0.98	0.86	0.88	0.93	1.47	0.88	1.06	0.95
CID 12910457	ME412651	0.95	0.96	0.97	0.89	1.14	0.91	1.14	1.04
Fagomine	ME412688	0.98	0.78	0.96	1.00	1.26	0.91	1.18	0.93
Trifluoroacetic acid	ME412862	1.02	1.02	1.00	1.03	0.97	1.01	0.94	1.00
LysoPC(18:2(9Z,12Z)/0:0)	ME412743	1.13	1.06	0.94	0.95	1.03	1.03	0.97	0.88
Platelet-activating factor	ME412802	1.09	1.02	0.93	0.86	1.09	1.06	0.99	0.96
1-Hexadecanoyl-sn-glycero-3-phosphoethanolamine	ME412578	0.99	1.06	0.92	0.97	1.04	1.01	1.15	0.86
1-Octadecanoyl-sn-glycero-3-phosphoethanolamine	ME412580	0.99	1.15	0.76	0.94	1.06	1.06	1.20	0.84
LysoPC(P-16:0/0:0)	ME412746	0.96	1.05	0.84	0.88	1.26	0.90	1.29	0.81
LysoPC(P-18:0/0:0)	ME412747	1.03	1.07	0.82	0.81	1.18	0.98	1.18	0.93
LysoPE(18:1(9Z)/0:0)	ME412748	1.05	1.11	0.91	0.81	1.22	0.91	1.14	0.85
Traumatin	ME412860	1.10	1.21	0.95	0.87	0.73	0.94	0.99	1.21
Risperidone	ME412824	1.02	0.88	1.08	1.06	0.68	0.99	1.03	1.27
Vanillin	ME412870	1.02	1.05	0.98	0.96	0.75	0.92	1.13	1.19
Westiellamide	ME412872	1.04	0.97	1.00	1.02	0.77	0.84	1.13	1.24
(±)-2-Hydroxy-4-(methylthio)butanoic acid	ME412552	1.06	0.84	1.06	1.26	0.89	0.85	1.03	1.02
10-Nitrolinoleic acid	ME412564	0.98	0.86	1.15	1.14	0.69	1.11	1.04	1.02
LysoPC(0:0/18:1(9Z))	ME412741	0.85	0.92	0.97	1.15	0.79	1.10	1.10	1.11
Protodioscin	ME412814	1.14	0.72	0.93	1.09	0.87	1.35	1.04	0.86
3-Hydroxysebacic acid	ME412603	1.21	0.86	0.94	1.12	0.85	1.15	0.91	0.95
Octanoylglucuronide	ME412774	1.15	0.77	1.08	1.04	0.77	1.23	0.88	1.10
N2-Acetylornithine	ME412760	1.35	0.96	0.76	1.10	1.05	1.02	0.95	0.81
Tentoxin	ME412844	1.20	0.79	0.60	1.17	0.99	1.10	1.40	0.74
Ciclesonide	ME412650	1.31	0.75	0.69	1.16	0.88	1.09	1.40	0.73
Secobarbital	ME412830	1.23	0.77	0.68	1.21	0.91	1.11	1.35	0.74
Troleandomycin	ME412864	1.19	0.90	0.85	1.31	0.76	0.90	1.18	0.90
PE(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	ME412791	1.02	0.87	0.91	0.99	0.90	1.14	1.30	0.87
Lunacalcipol	ME412738	1.07	0.87	0.90	1.04	0.82	0.95	1.29	1.05
Plazomicin	ME412803	1.09	0.89	0.81	1.16	0.89	0.99	1.20	0.98
Zeranol	ME412874	1.16	0.88	0.85	1.20	0.84	0.97	1.19	0.90
11-Aminoundecanoic acid	ME412566	1.15	0.78	0.91	1.11	0.82	1.12	1.17	0.94
Tylvalosin	ME412865	1.14	0.81	0.82	1.14	0.86	1.07	1.28	0.89
all-trans-Retinoic acid	ME412630	1.19	0.91	0.79	1.08	0.92	1.06	1.21	0.83
Lopinavir	ME412731	1.12	0.99	0.82	1.08	0.80	1.08	1.17	0.94
Oxybuprocaine	ME412784	0.70	1.50	0.73	0.52	0.93	1.11	0.93	1.57
4-Indolecarbaldehyde	ME412615	0.80	1.08	0.72	0.60	1.17	0.93	0.98	1.73
Cinnamoylglycine	ME412653	0.90	0.99	0.58	0.62	1.25	1.09	1.05	1.51
Sphingosine 1-phosphate	ME412836	1.13	1.35	0.57	0.85	0.96	1.03	0.86	1.25
Cedefingol	ME412645	1.02	1.13	0.72	0.79	1.07	0.93	0.96	1.38
Sphinganine 1-phosphate	ME412835	1.04	1.05	0.56	0.83	1.17	0.98	1.01	1.36
3,5-Dihydroxybenzoic acid	ME412599	0.92	1.07	0.84	0.66	1.16	1.33	0.66	1.36
Bevenopran	ME412640	1.05	1.37	0.65	0.86	1.19	1.01	0.51	1.37
Proline betaine	ME412808	0.71	1.28	1.03	0.91	0.92	0.75	1.04	1.36
Docosahexaenoic acid	ME412678	0.64	1.21	1.11	0.93	1.25	0.84	0.98	1.04
LysoPE(20:4(5Z,8Z,11Z,14Z)/0:0)	ME412749	0.92	1.14	1.11	0.96	1.10	0.94	0.75	1.07
LysoPC(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)	ME412744	0.89	1.33	1.14	0.80	0.81	1.20	0.70	1.14
1-Arachidonoyl-sn-glycero-3-phosphocholine	ME412577	1.09	1.51	0.84	0.96	0.99	0.89	0.74	0.98
Oleamide	ME412776	0.91	1.34	0.89	0.90	1.07	1.07	1.11	0.71
13-HODE	ME412573	0.97	1.29	0.92	0.97	0.75	1.13	1.09	0.87
Tridecanedioic acid	ME412861	0.84	1.49	0.96	1.00	0.77	0.91	1.04	0.98
4-Oxo-L-proline	ME412617	0.79	1.02	1.35	0.71	1.19	0.62	1.02	1.31
Creatine	ME412660	1.32	0.78	1.34	0.56	1.35	0.57	1.01	1.07
Muscimol	ME412758	1.32	0.92	1.19	0.61	1.30	0.55	0.95	1.16
2,4,6-Octatriyn-1-ol	ME412582	1.15	0.98	1.57	0.50	1.15	0.57	0.91	1.16
2-Acetyl-4-methylpyridine	ME412585	1.09	1.04	1.32	0.53	1.30	0.57	0.97	1.19
L-Threonine	ME412736	1.43	1.49	1.08	0.45	0.97	0.72	0.69	1.17
Phenylacetylglycine	ME412794	0.98	1.50	0.73	0.93	0.84	0.74	1.01	1.27
L-Lysine	ME412729	1.10	1.52	0.89	0.64	1.10	0.67	0.83	1.25
L-Prolinamide	ME412734	1.09	1.51	0.89	0.65	1.12	0.68	0.81	1.26
Vigabatrin	ME412871	1.09	1.51	0.89	0.64	1.12	0.67	0.82	1.25
S-2-Propenyl propanethioate	ME412825	1.22	1.27	0.90	0.68	0.96	0.69	0.85	1.44
L-Glutamine	ME412727	1.14	1.24	0.78	0.82	0.93	0.72	0.92	1.46
L-Serine	ME412735	1.11	1.19	0.82	0.84	0.95	0.75	0.94	1.39
1-Aminocyclopropanecarboxylic acid	ME412576	1.13	1.20	0.84	0.59	1.27	0.60	1.04	1.32
D-Proline	ME412682	1.12	1.13	0.97	0.59	1.37	0.64	0.85	1.33
2-Ketobutyric acid	ME412592	1.05	1.02	0.99	0.70	1.11	0.85	1.08	1.20
Putrescine	ME412817	1.14	1.05	0.69	0.79	1.31	0.67	1.17	1.19
L-Histidine	ME412728	1.04	1.20	0.90	0.81	1.24	0.64	1.09	1.08
4-Hydroxycinnamic acid	ME412614	1.15	1.13	0.94	0.69	1.34	0.66	1.08	1.03
L-Tyrosine	ME412737	1.16	1.13	0.93	0.68	1.33	0.66	1.07	1.03
4-Methylene-L-glutamine	ME412616	1.38	0.87	0.94	0.69	1.18	0.84	1.02	1.07
L-Arginine	ME412721	1.29	1.16	1.17	0.63	1.06	0.88	0.75	1.07
Proline	ME412807	1.38	1.29	1.06	0.63	1.16	0.61	0.82	1.05
(±)-2,6-Dimethyl-5-heptenal	ME412551	1.39	1.18	0.93	0.51	1.16	0.87	0.87	1.09
L-Methionine	ME412730	1.39	1.18	0.92	0.60	1.17	0.80	0.87	1.06
Valine	ME412869	1.17	1.25	0.98	0.71	1.10	0.73	0.98	1.07
Citrulline	ME412657	1.28	1.22	0.99	0.66	0.97	0.89	0.91	1.07
L-Valine	ME412740	1.32	1.17	0.86	0.71	1.01	0.78	1.02	1.12
N-a-Acetyl-L-arginine	ME412761	1.29	1.01	1.08	0.37	1.39	0.42	1.59	0.86
Oleandolide	ME412777	0.99	0.86	1.54	0.82	1.60	0.60	0.89	0.68
Ribulose-5-phosphate	ME412823	1.21	0.75	1.39	0.94	0.95	0.63	1.32	0.80
1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose	ME412562	0.86	0.79	1.22	0.50	1.35	1.04	1.16	1.08
Pyrogallol	ME412818	0.84	0.64	1.44	0.67	1.30	0.93	1.32	0.85
Trimethadione	ME412863	0.85	0.59	1.42	0.66	1.33	0.99	1.32	0.84
(R)-3-hydroxybutyrylcarnitine	ME412557	1.03	1.50	0.69	1.20	0.51	0.43	0.86	1.78
L-Carnitine	ME412723	1.84	0.93	1.30	0.76	0.67	0.89	0.72	0.90
Minaprine	ME412757	1.75	1.20	0.96	0.85	0.70	1.04	0.84	0.66
4-Trimethylammoniobutanoic acid	ME412618	1.58	1.12	1.10	0.55	0.65	0.55	0.61	1.82
3-Mercaptohexyl butyrate	ME412606	1.50	1.41	0.96	1.10	0.53	0.62	0.69	1.18
L-Acetylcarnitine	ME412720	1.63	1.30	0.90	1.06	0.61	0.56	0.61	1.33
Methacholine	ME412753	1.96	0.94	0.70	0.78	0.97	0.63	0.82	1.21
Pregabalin	ME412804	1.83	1.02	0.76	0.89	0.82	0.77	0.83	1.08
N-Acetylserine	ME412767	1.54	1.15	0.81	0.62	0.97	0.65	0.78	1.48
Salicylic acid	ME412827	1.69	1.08	0.66	0.67	0.89	1.00	0.60	1.41
Floionolic acid	ME412690	0.53	2.14	1.01	0.52	0.51	1.24	0.39	1.66
Secoisolariciresinol	ME412831	0.48	1.48	2.02	0.43	0.36	0.48	0.41	2.33
2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1^,2^,3^-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin	ME412586	0.55	1.28	1.69	0.57	0.44	0.73	0.65	2.08
Dihydromethysticin	ME412673	0.67	1.31	1.76	0.56	0.38	0.67	0.67	2.00
Anethole	ME412632	0.63	1.31	1.73	0.55	0.41	0.73	0.50	2.15
Paucine	ME412790	0.59	1.38	1.82	0.47	0.36	0.67	0.46	2.25
trans-Piceid	ME412858	0.64	1.33	1.65	0.55	0.65	0.75	0.79	1.65
Menadiol	ME412750	0.74	1.26	1.34	0.72	0.47	0.75	0.89	1.82
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol	ME412561	0.73	1.30	1.54	0.62	0.52	0.71	0.65	1.95
Soyasaponin I	ME412833	0.67	1.24	1.61	0.57	0.53	0.78	0.60	2.00
Ethyl vanillin isobutyrate	ME412687	0.76	1.24	1.59	0.68	0.49	0.78	0.63	1.84
6-Hydroxypseudooxynicotine	ME412622	0.73	1.27	1.44	0.66	0.50	0.84	0.70	1.87
Levulinic acid	ME412726	0.75	1.24	1.48	0.66	0.44	0.80	0.72	1.91
2,2^-Iminodipropanol	ME412581	0.50	1.16	1.07	0.66	0.71	1.39	0.71	1.80
Oxoadipic acid	ME412782	0.81	0.85	1.42	0.65	0.49	1.14	1.32	1.32
Menadione	ME412751	1.22	0.95	1.15	1.04	0.45	1.12	0.52	1.55
5-Sulfosalicylic acid	ME412621	0.81	0.91	1.25	1.06	0.74	1.00	0.81	1.41
Ethyl glucuronide	ME412686	0.94	1.05	1.38	0.89	0.66	1.04	0.66	1.38
Dolichol phosphate	ME412680	0.86	0.89	1.40	0.82	0.62	0.87	0.90	1.64
Probucol	ME412805	0.93	1.11	1.15	1.00	0.62	0.82	0.96	1.41
Cascarillin	ME412644	0.92	1.16	1.33	0.79	0.46	0.98	0.85	1.52
Kyotorphin	ME412719	0.95	0.96	1.27	0.93	0.55	1.02	0.88	1.45
Paraldehyde	ME412789	0.92	1.07	1.21	0.83	0.58	0.96	0.94	1.48
4-Hydroxybenzenesulfonic acid	ME412613	0.16	2.02	0.82	0.00	1.65	0.37	1.31	1.65
Indoxyl sulfate	ME412716	0.52	1.58	0.65	0.19	1.56	1.02	0.56	1.92
Chenodeoxycholic acid	ME412646	0.40	2.00	0.40	0.77	0.67	0.64	0.67	2.46
Cholic acid	ME412648	0.65	1.29	0.34	0.72	0.97	0.22	0.74	3.07
Nabilone	ME412762	0.67	1.28	0.34	0.74	0.97	0.26	0.70	3.04
Sulfoglycolithocholate(2-)	ME412841	0.64	1.43	0.78	0.69	0.67	0.72	0.67	2.41
Hippuric acid	ME412710	0.71	1.17	0.65	0.49	0.93	0.88	0.65	2.51
Indole	ME412713	0.60	1.10	0.63	0.41	0.93	0.79	0.97	2.56
4-Guanidinobutanoic acid	ME412611	1.55	0.71	0.68	0.41	0.74	0.47	1.05	2.39
Toloxatone	ME412854	1.59	0.68	0.31	0.55	0.92	0.63	1.00	2.31
11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol	ME412567	0.17	0.78	0.58	0.70	1.45	1.20	1.13	1.99
Salicyluric acid	ME412828	0.78	0.65	0.44	0.57	1.53	0.86	0.77	2.40
Suprofen	ME412842	0.87	0.83	0.61	0.86	1.08	0.78	0.85	2.11
Indoleacrylic acid	ME412714	0.62	0.86	0.47	1.03	0.74	0.92	1.27	2.09
Isobutyrylglycine	ME412717	0.64	0.79	0.16	1.02	1.15	0.89	1.22	2.14
Galactitol	ME412693	0.37	0.46	0.51	0.82	1.55	0.50	1.69	2.11
Fumaric acid	ME412692	0.79	0.31	0.45	0.74	1.24	0.93	1.82	1.72
Xanthine	ME412873	1.24	0.34	0.70	0.78	1.03	0.52	1.71	1.69

Factors:

F1	Phenotype 1:Cervical dislocation \| Phenotype 2:Non-drug related death \| Phenotype 3:Non-drug related death
F2	Phenotype 1:Drowning \| Phenotype 2:Non-drug related death \| Phenotype 3:Non-drug related death
F3	Phenotype 1:Hemorrhagic shock \| Phenotype 2:Non-drug related death \| Phenotype 3:Non-drug related death
F4	Phenotype 1:Lethal CLO poisoning \| Phenotype 2:PER, OLA, CLO lethal poisoning \| Phenotype 3:CPZ, PER, OLA, CLO lethal poisoning
F5	Phenotype 1:Lethal CPZ poisoning \| Phenotype 2:Lethal CPZ poisoning \| Phenotype 3:CPZ, PER, OLA, CLO lethal poisoning
F6	Phenotype 1:Lethal OLA poisoning \| Phenotype 2:PER, OLA, CLO lethal poisoning \| Phenotype 3:CPZ, PER, OLA, CLO lethal poisoning
F7	Phenotype 1:Lethal PER poisoning \| Phenotype 2:PER, OLA, CLO lethal poisoning \| Phenotype 3:CPZ, PER, OLA, CLO lethal poisoning
F8	Phenotype 1:Mechanical asphyxia \| Phenotype 2:Non-drug related death \| Phenotype 3:Non-drug related death

Data matrix