metabolite_name	PBS Ctl 1	PBS Ctl 2	PBS Ctl 3	PBS Ctl 4	PBS Ctl 5	PBS Ctl 6	PBS Ctl 7	PBS Ctl 8	PBS Ctl 9	PBS Ctl 10	30mg/kg Sor 1	30mg/kg Sor 2	30mg/kg Sor 3	30mg/kg Sor 4	30mg/kg Sor 5	30mg/kg Sor 6	30mg/kg Sor 7	30mg/kg Sor 8	30mg/kg Sor 9	30mg/kg Sor 10
1,5-Anhydroglucitol	18.26	18.57	18.67	18.89	18.33	18.14	19.49	18.62	18.39	18.02	18.5	15.44	18.55	18.04	16.77	18.55	19.18	19.29	16.83	19
2-Aminoadipic acid	21.69	22.01	22.3	21.43	21.42	21.64	21.9	22.03	20.8	20.48	22.11	19.02	22.26	21.07	21.31	21.84	22.29	22.29	19.16	22.34
2-Hydroxypyridine	18.08	18.72	18.67	18.24	17.73	18.13	18.23	19.1	18.03	18.67	17.98	15.75	18.53	17.34	17.46	18.04	18.16	18.19	17.53	18.81
5'-Deoxy-5'-(methylthio) adenosine	14.55	13.16	14.45	13.42	13.55	13.98	15.11		15.65		15.54		14.55	14.29	12.9	15.19	14.67	14.98		15.3
6-Hydroxynicotinic acid	17.93	15.71	17.3	17.63	17.77	17.98	18.68	17.72	18.95	18.13	16.72	15.57	17.06	14.41	17.98	16.63	17.68	18.7	17.55	16.86
Adenine	18.59	18.98	19.38	18.56	18.48	18.71	19.21	18.94	17.38	17.95	18.98	16.19	19.11	17.8	18.09	18.68	19.37	19.66	16.53	19.44
Adenosine-5-monophosphate	24.3	23.8	24.58	23.17	24.27	23.97	23.72	23.34	22.71	22.38	22.27	19.62	23.43	20.98	22.62	23.06	24.49	23.56	20.74	23.45
Adenosine/Inosine	20.85	19.99	21.33	17.62	20.07	19.08	17.86	18.8	20.21	16.97	19.9	17.29	19.44	16.99	19.61	17.34	20.21	19.58	17.85	17.68
Alanine	21.37	21.62	22.14	21.48	21.32	21.67	22	21.64	21.07	20.1	22.27	18.68	21.62	21.03	20.74	21.75	21.83	21.95	19.57	21.63
alpha-Monopalmitin	23.55	23.7	24.14	23.27	23.44	23.45	23.91	24.5	23.83	23.44	24.01	21.74	24.11	22.96	22.95	23.63	24.11	24.28	22.4	24.43
alpha-Monostearin	26.22	26.62	26.72	26.02	26.2	26.21	26.54	26.02	26.56	26.26	26.82	24.81	26.73	25.87	25.82	26.39	26.87	26.7	25.44	27.09
alpha-Tocopherol	16.15	15.63	16.26	15.69	15.9	16.32	16.47	14.58	12.74	12	16.47		15.75	16.2	15.72	16.21	16.49	16.9	11.89	14.64
Arachidic acid/ 1-Heneicosanol	18.01	17.71	18.19	18.01	16.63	17.38	18.06	17.58	16.38	15.45	17.47	13.48	17.58	17.45	17.19	17.44	18.4	18.56	13.87	18.16
Arachidonic acid (also Eicosapentaenoic acid)	19.84	18.28	19.18	19.18	19.19	19.16	19.03	18.66	20.1	19.06	18.42	16.86	19.44	15.35	18.75	17.77	19.12	19.83	18.74	18.7
Aspartic acid	20.88	22.1	22.54	20.53	21.35	21.69	22.37	22.22	22.27	20.62	21.95	18.69	22.53	21.23	22.36	22.61	23.41	22.36	21.66	22.66
Benzoic acid	19.61	20.52	20.12	19.73	19.46	19.59	19.66	19.89	19.02	18.33	19.72	17.44	19.97	19.6	18.93	19.8	19.7	19.85	16.98	20.06
beta-Hydroxybutyric acid	19.58	20.23	20.49	19.26	19.6	19.92	18.93	19.63	19.27	18.03	19.46	16.27	19.14	17.76	20.19	20.54	19.08	19.23	18.56	20.54
beta-Monopalmitin	17.95	16.51	17.64	17.3	17.48	17.73	17.88	18.03	18.06	17.64	17.21	14.42	17.53	16.76	16.64	17.13	18.11	18.46	15.55	18.12
beta-Monostearin	20.81	20.66	21.25	20.47	20.64	20.53	21.13	21.52	21.06	20.64	20.96	18.23	21.17	20.05	20.04	20.64	21.51	21.44	19.17	21.52
beta-Sitosterol	17.11	18	17.95	15.35		16.3	17.75	18.21	16.21	15.24	17.41		12.2	14.74	16.04	17.51	18.15	17.93		17.41
C10 hydrocarbon	17.51	17.83	17.88	17.62	17.47	17.64	17.76	17.56		17.72	17.79	16.86	18.53	17.58	17.41	17.68	18.73	18.71	16.35	18.43
C11 hydrocarbon	15.83	16.76	15.68	15.84	17.52	17.6	15.58	17.44	15.03	15.83	15.64	15.5	15.34	15.56	17.35	17.86	16.11	16.16	15.55	15.54
C12 hydrocarbon	16.25	16.38	16.8	16.33	16.21	16.31	16.28	16.6	15.94	15.22	16.58	14.15	16.32	16.12	16.38	16.15	16.61	16.42	13.6	16.97
C13 hydrocarbon	18.36	18.87	18.86	18.11	18.31	18.27	18.33	18.26	17.33	17.12	18.37	16.36	18.35	18.28	17.88	18.48	18.71	18.85	15.85	18.78
C15 hydrocarbon	18.32	18.08	18.82	17.87	18.09	18.04	17.96	18.13	17.19	16.79	18.21	16.23	18.11	18.24	17.53	18.22	18.37	18.57	15.73	18.33
C17 hydrocarbon	16.77	17.96	16.97	17.13	17.32	17.48	17.27	17.04	16.63	16.07	17.89	15.76	17.21	17.07	16.83	16.6	16.76	17	15.06	16.89
C21 Hydrocarbon	17.11	17.24	17.54	16.39	17.07	17.02	16.78	16.55	15.62	15.11	16.78	14.26	16.67	16.95	16.21	16.64	17.2	17.26	13.88	17.3
Campesterol	20.34	20.14	21.07	19.68	19.76	20.11	20.55	20.32	19.69	18.93	20.55	16.73	20.88	18.59	19.19	20.48	20.82	20.53	18.09	20.66
Cholesterol	25.3	25.37	26.08	25.13	25	25.29	25.69	25.62	25.02	24.54	25.53	22.89	25.8	23.78	24.78	25.31	25.92	26.08	23.87	25.97
Citric acid/isocitric acid	21.76	21.58	21.95	22.36	21.73	22.38	22.22	21.97	20.66	21.07	21.83	18.06	21.21	21.74	20.88	22.46	22.01	22.74	20.1	22.89
Creatinine	22.26	23.08	23.42	22.21	21.86	22.11	23.1	22.94	19.75	21.54	23.26	20.81	23.84	22.53	22.88	22.8	23.86	23.94	21.66	23.81
Dehydroalanine (possibly from cysteine)	17.91	17.66	18.08	17.48	17.78	17.78	17.78	17.27	17.64	15.25	17.65	13.79	16.6	14.63	16.42	16.9	17.91	17.8	11	16.37
Dehydroascorbic acid (possibly alpha-ketoglutarate)	20.23	20.27	20.93	19.9	19.95	20.28	20.39	20.48	19.11	19.46	20.48	17.96	20.64	19.27	20	20.17	20.74	21.04	18.4	20.79
deuterated Myristic Acid (RTL std)	22.92	23.23	23.63	22.64	22.59	22.75	23.26	23.36	22.4	21.99	23.21	20.81	23.54	22.2	22.33	22.96	23.51	23.58	20.97	23.58
Disaccharide	16.34	15.93	16.93	16.56	15.83	16.61	15.92	16.43	16.4		17.23		16.11	14.5	15.49	16.39	16.8	16.89	13.1	16.26
Docosahexaenoic acid	22.11	20.56	21.16	21.61	21.69	21.56	21.69	21.35	22.27	21.18	20.64	19.47	21.77	18.8	21.19	19.95	21.74	22.34	21.03	21.22
Ethanolamine	16.59	15.97	15.93	16.49	16.25	16.39	16.18	17	18.39	17.79	15.98	14.53	15.22	14.35	13.91	15.15	15.68	15.69	14.41	15.38
Fructose or similar ketohexose	16.27	14.24	15.96	15.62	14.78	15.06	16.64	16.07	14.49	13.23	17.42		13.91	14.43	14.5	14.74	17.06	17.39		15.91
Fumaric acid	20.9	21.28	20.97	20.17	20.31	21.06	20.7	19.4	17.96	16.63	20.67	15.66	19.31	17.87	18.93	20.77	20.86	20.31	14.68	17.96
Glucose and other aldohexoses	24.55	25.03	23.92	24.49	22.2	24.51	25.64	24.87	23.69	23.9	24.8	21.93	24.86	23.62	22.61	24.49	25.98	25.45	21.46	25.43
Glucose-6-phosphate or similar	18.79	18.75	17.24	19.51	17.41	18.31	20.26	19.68	19.74	18.48	19.85	16.54	19.01	16.83	19.24	16.72	19.57	19.48	17.39	19.36
Glutamic acid	23.39	24.83	24.38	23.51	23.42	24.38	24.86	24.94	23.6	22.93	24.55	21.51	23.98	23.42	23.58	24.75	25.11	25.17	22.52	24.83
Glutamine	19	23.75	23.03	18.78	19.74	20.99	20.59	22.16	17.55	16.12	23.99	21.9	23.64	21.8	18.54	22.91	22.62	23.23	22.23	23.79
Glycerol 1-phosphate	22.49	22.14	22.52	21.72	22.31	22.25	22.39	22.07	22.23	21.2	21.97	19.78	21.77	20.61	21.81	21.15	22.63	22.66	20.07	21.71
Glycine	19.26	21.53	20.8	18.95	19.49	19.88	20.45	20.33	20.81	18.21	19.98	17.69	19.69	19.15	18.65	20.5	20.81	20.34	17.66	20.36
Heptadecanoic acid/Octadecanol	18.67	17.95	18.49	18	18.12	17.88	18.77	18.3	18.03	17.45	18.14	15.42	18.07	17.52	17.54	17.83	18.87	19.03	15.69	18.4
Hexitols	15.22	14.99	17.1	15.11	15.36	14.06	16.66	15.6	15.95	14.38	18.22		16	14.48	14.53	14.85	18.23	16.5		15.69
Homoserine	16.62	16.49	16.95	16.17	16.22	16.27	16.8	16.78	15.65	15.46	16.48	14.24	16.37	16.39	15.8	16.23	16.88	16.96	14.4	16.72
Hypotaurine	20.18	20.82	20.24	19.93	20.06	20.3	20.55	19.8	18.27	18.58	18.8	15.89	18.19	17.55	18.29	18.98	19.28	19.39	16.54	18.75
Hypoxanthine	15.47	14.8	16	13.38	14.89	14.46	13.18	12.68	14.62		14.95	12.51	14.05		14.16	14.64	14.85	13.68	11.19	
Inosine/Adenosine	18.49	17.22	19.16	15.14	18.61	17.69	15.77	13.75	18.43		16.73	15.18	16.64	14.81	16.36		17.43	16.19	15.33	
Isoleucine/Leucine		16.76	17.19	14.72	14.66	16.03	15.63	16.55	14.55		16.28		16.72	15.53	14.82	16.77	16.66	17.02	12.28	17.2
Lactic acid	25.3	25.26	26.13	24.35	24.93	24.74	24.94	24.92	24.68	23.53	25.83	21.97	25.36	23.77	25.18	24.57	25.96	25.44	23.25	24.96
Linoleic acid	20.46	19.73	21.53	20.13	20.47	20.61	20.67	20.39	20.98	20.07	20	17.32	20.68	17.95	19.81	19.31	20.57	21.37	19.6	20.6
Lysine	21.5	21.91	22.09	20.9	20.92	21.59	21.62	22.53	20.32	19.45	22.3	20.17	21.52	21.02	19.93	22.09	22.13	22.09	19.1	22.37
Malic acid	22.78	23.56	23.23	22.56	22.67	22.54	22.66	22.94	21.9	21.48	23.59	19.82	23.18	22.15	22.9	23.1	23.63	23.11	20.85	23.3
Methionine	15.2	17.4	16.94	14.71	14.91	15.58	17.54	17.11	15.56	14.77	16.91	13.35	16.72	15.11	15.49	16.26	17.89	17.77	15.5	17.42
MSTFA artifact	18.74	19.7	19.43	19.05	18.76	19.16	18.64	19.46	18.7	18.95	18.42	15.87	18.07	17.97	17.36	18.3	18.49	18.1	15.39	18.54
Myoinositol	23.21	23.74	23.76	23.02	22.88	23.46	23.5	22.93	22.65	22.24	22.99	20.99	23.52	22.14	22.73	23.5	23.48	23.88	21.31	23.72
Myoinositol-2-phosphate	18.75	16.4	17.72	18.51	18.58	18.38	18.72	17.26	18.82	17.55	16.14	14.25	16.56	14.05	17.07	15.42	17.79	18.02	12.34	16.91
Myristic acid or Pentadecanol	19.42	19.08	19.86	18.74	18.88	18.76	19.47	19.06	18.37	17.87	18.92	16.62	19.07	18.65	18.85	18.88	19.7	19.95	16.53	19.01
Nicotinamide	17.52	17.65	18.02	16.93	17.19	17.53	17.11	17.26	16.57	16.25	18.32	15.91	18.77	15.77	16.96	16.88	18.24	17.75		17.13
O-Methylphosphate	17.16	15.78	16.66	18.01	16.83	17.32	18.39	18.78	17.76	17.78	16.52		16.29	17.81	17.16	16.93	17.11	18.1	16.61	18.57
O-Phosphocolamine	21.2	21.28	20.8	21.11	21.09	21.54	20.87	20.8	21.08	20.04	18.7	16.08	17.03	17.34	16.76	19.43	18.58	17.92	14.73	17.75
Oleic acid	19	18.48	20.24	18.64	18.8	19.15	18.74	19.23	18.09	19.2	18.2	16.6	19.48	15.65	18.65	17.63	17.95	19.7	18.59	19.34
Palmitic acid	23.67	23.78	24.27	23.21	23.89	23.64	23.72	23.97	23.84	23.28	23.98	21.6	23.96	23.47	23	23.61	23.93	24	22.27	24.09
Pantothenic acid	19.75	19.62	20.02	19.33	19.23	19.58	20.12	20.03	18.73	19.24	19.63	15.85	19.36	18.19	18.83	19.68	20.2	20.43	17.3	20.46
Pentadecanoic acid/Hexadecanol	17.74	18.3	17.66	17.77	16.42	17.8		17.99	16.71	16.91			17.56	16.37	16.15	17.93	19.11	18.63	15.21	18.42
Pentitols	16.12	14.84	17.17	16.7	16.94	17.61	18.2	17.48	17.81	16.58	17.43		17.59	15.8	15.62	16.06	16.93	18.5	15.51	17.99
Phenol	20.36	20.54	19.99	18.38	17.28	17.08	17.55	17.89	16.49	16.73	21.05	20.45	20.76	19.21	17.82	17.73	17.99	18.02		18.04
Phenylalanine	15.21	18.42	18.45	16.39	16.11	17.09	18.25	18.67	17.75	16.76	18.11	15.72	18.34	16.98	17.02	17.88	19.1	19.09	16.6	18.59
Phosphoric acid	26.66	26.93	27.01	26.14	26.66	26.6	26.45	26.36	25.91	25.45	26.92	24.55	26.7	25.85	26.17	26.57	26.9	26.69	24.66	26.43
Prunetin or similar isoflavone	12.98	13.23	14.1	12.52	13.16	12.99	13.7	14.3	13.97	13.12	13.4		13.77	12.18	11.58	13	13.81	13.83		14.66
Pyrophosphate	19.73	18.38	20.87	21.15	19.27	20.4	22.44	22.13	18.36	19.47	18.75	13.52	19.81	20.22	18.75	21.67	21.13	22.31	15.46	22.24
Pyruvic acid	15.98	16.69	16.18	16.07	16.24	16.33	15.54	15.8	15.92	14.42	15.83		15.86	15.82	15.56	14.78	16.13	15.76	13.62	16.31
Serine	19.41	21.67	21.27	18.74	19.71	20.41	21.05	21.33	17.11	18.17	21.66	14.48	21.33	19.94	19.73	21.49	21.82	22.32	17.97	22.2
Siloxanes	15.72	15.54	16.01	14.54	15.16	15.11	15.58	15.71	14.79	13.72	14.69	15.21	14.74	15.22	13.6		14.37	13.45		16.18
Spermidine	17.13	18.86	18.72	17	17.64	16.52	17.19	18.37	16.45	17.27	19.11		17.56	17.79	16.89	18.86	18.89	18.61		18.52
Squalene	19.95	19.51	19.71	19.62	19.27	19.63	19.87	19.64	18.8	17.98	19.72	15.19	19.39	17.94	19.07	19.41	20.23	20.55	17.56	20.22
Stearamide	17.97	13.3	16.68	17.24	18.34	16.49	16.75	17.2	18.93	19.11	15.2	13.17	15.97	16.37	15.46	15.4	17.7	16.78		15.93
Stearic acid	24.91	24.5	24.91	24.39	24.71	24.6	24.98	24.73	24.58	24.02	24.65	22.49	24.66	24.23	24.07	24.37	25.13	25.16	23	24.77
Succinic acid	22.71	22.38	23.32	22.14	22.51	22.58	22.44	22.1	22.49	20.9	22.51	18.96	21.9	21.11	22.45	22.2	22.64	22.58	20.74	22.48
Taurine	26.44	25.02	25.23	26.59	26.33	26.04	26.5	25.95	24.54	24.97	25.2	23.97	24.17	25.31	26.07	25.22	25.53	26.08	24.53	22.74
Threonine	19.62	20.98	21.1	18.79	18.97	19.56	20.75	20.92	18.59	17.5	20.46		20.61	19.74	19.05	20.46	21.64	21.3	17.47	21.39
Tyrosine	18.12	17.86	19.23	17.59	16.64	17.85	18.95	19.68	16.45	15.48	18.03	15.15	18.29	17.04	16.05	17.92	19.51	19.06	16.09	19.03
Urea	23.83	23.82	21.73	23.37	23.05	23.51	24.56	24.13	23.16	22.25	24.02	20.58	23.86	22.85	23.08	23.42	24.75	24.06	21.24	23.51
Valine	17.51	18.93	19.08	17.55	16.56	18.11	18.45	19	17.06	14.92	18.24		18.39	17.87	15.79	18.68	18.95	18.97	13.74	19.19

metabolite_name
1,5-Anhydroglucitol
2-Aminoadipic acid
2-Hydroxypyridine
5'-Deoxy-5'-(methylthio) adenosine
6-Hydroxynicotinic acid
Adenine
Adenosine-5-monophosphate
Adenosine/Inosine
Alanine
alpha-Monopalmitin
alpha-Monostearin
alpha-Tocopherol
Arachidic acid/ 1-Heneicosanol
Arachidonic acid (also Eicosapentaenoic acid)
Aspartic acid
Benzoic acid
beta-Hydroxybutyric acid
beta-Monopalmitin
beta-Monostearin
beta-Sitosterol
C10 hydrocarbon
C11 hydrocarbon
C12 hydrocarbon
C13 hydrocarbon
C15 hydrocarbon
C17 hydrocarbon
C21 Hydrocarbon
Campesterol
Cholesterol
Citric acid/isocitric acid
Creatinine
Dehydroalanine (possibly from cysteine)
Dehydroascorbic acid (possibly alpha-ketoglutarate)
deuterated Myristic Acid (RTL std)
Disaccharide
Docosahexaenoic acid
Ethanolamine
Fructose or similar ketohexose
Fumaric acid
Glucose and other aldohexoses
Glucose-6-phosphate or similar
Glutamic acid
Glutamine
Glycerol 1-phosphate
Glycine
Heptadecanoic acid/Octadecanol
Hexitols
Homoserine
Hypotaurine
Hypoxanthine
Inosine/Adenosine
Isoleucine/Leucine
Lactic acid
Linoleic acid
Lysine
Malic acid
Methionine
MSTFA artifact
Myoinositol
Myoinositol-2-phosphate
Myristic acid or Pentadecanol
Nicotinamide
O-Methylphosphate
O-Phosphocolamine
Oleic acid
Palmitic acid
Pantothenic acid
Pentadecanoic acid/Hexadecanol
Pentitols
Phenol
Phenylalanine
Phosphoric acid
Prunetin or similar isoflavone
Pyrophosphate
Pyruvic acid
Serine
Siloxanes
Spermidine
Squalene
Stearamide
Stearic acid
Succinic acid
Taurine
Threonine
Tyrosine
Urea
Valine