Paper page

Showing paper detailed information

Citation Information

Cancer Epidemiol Biomarkers Prev. 2015 Nov;24(11):1716-23. doi: 10.1158/1055-9965.EPI-15-0427. Epub 2015 Aug 17.
Investigation of metabolomic blood biomarkers for detection of adenocarcinoma lung cancer.
Fahrmann JF, Kim K, DeFelice BC, Taylor SL, Gandara DR, Yoneda KY, Cooke DT, Fiehn O, Kelly K, Miyamoto S.

Analytical methods
Comparative study	#1	#2	#3	#4
Chromatography	GC	GC	GC	GC
Ion source	EI	EI	EI	EI
Positive/Negative mode	–	–	–	–
Mass analyzer	TOF	TOF	TOF	TOF
Identification level	–	–	–	–

Sample information
Comparative study		#1	#2	#3	#4
Country		US	US	US	US
Specimen		serum	serum	plasma	plasma
Marker function		diagnosis	diagnosis	diagnosis	diagnosis
Participants(Case)	Cancer type	adenocarcinoma	adenocarcinoma	adenocarcinoma	adenocarcinoma
	Stage	I, II, III, IV	I, II, III, IV	I, II, III, IV	I, II, III, IV
	Number	49	43	52	43
	Gender (M,F)	17, 32	21, 22	17, 35	21, 22
	Mean age (range) (M,F)	65.9 ± 9.87	67.3 ± 10.10	65.9 ± 9.66	67.3 ± 10.10
	Smoking status	–	–	–	–
Participants(Control)	Type	healthy	healthy	healthy	healthy
	Number	31	43	31	43
	Gender (M,F)	11, 20	21, 22	11, 20	21, 22
	Mean age (range) (M,F)	64.1 ± 8.97	65.9 ± 8.05	64.1 ± 8.97	65.9 ± 8.05
	Smoking status	–	–	–	–

Data processing and metabolite identification
Data processing software	–
Database search	UC Davis Metabolomics BinBase database

Statistical analysis
Differential analysis method	regress (by the covariates: age, gender and smoking history [packs per year]), permutation test
Classification method	random forest
Survival analysis method	–

Lung cancer-related metabolites identified in the paper

Differential analysis method
Classification method

Metabolite	Author-emphasized biomarkers	Mean concentration (case)	Mean concentration (control)	Fold change (case/control)	P-value	FDR	VIP
azelaic acid	–	100 ± 36	90 ± 46	1.12	0.15	0.53	–
inosine 5'-monophosphate	–	100 ± 54	73 ± 27	1.36	0.01	0.17	–
threonic acid	–	1000 ± 624	1211 ± 686	0.83	0.26	0.63	–
arachidic acid	–	1005 ± 327	891 ± 242	1.13	0.08	0.32	–
lactic acid	–	100812 ± 51390	81896 ± 35638	1.23	0.24	0.57	–
rhamnose	–	1009 ± 599	873 ± 298	1.16	0.61	0.86	–
4-hydroxyphenylacetic acid	–	101 ± 172	63 ± 25	1.60	0.24	0.62	–
3-phosphoglycerate	V	101 ± 64	141 ± 171	0.72	0.85	0.95	–
saccharic acid	–	101 ± 98	117 ± 82	0.86	0.12	0.46	–
citric acid	–	10139 ± 3026	10425 ± 3452	0.97	0.78	0.94	–
beta-alanine	–	102 ± 61	111 ± 61	0.92	0.30	0.58	–
stearic acid	–	102270 ± 19645	98052 ± 20695	1.04	0.23	0.52	–
arachidic acid	–	1029 ± 388	1137 ± 411	0.91	0.35	0.66	–
beta-sitosterol	–	103 ± 80	115 ± 51	0.90	0.16	0.53	–
xylose	V	1035 ± 792	1140 ± 729	0.91	0.16	0.44	–
indole-3-acetate	–	1042 ± 1497	1154 ± 924	0.90	0.12	0.37	–
3-phosphoglycerate	–	105 ± 116	197 ± 242	0.53	0.05	0.26	–
kynurenine	–	105 ± 37	96 ± 36	1.09	0.42	0.67	–
5-hydroxynorvaline	–	105 ± 50	154 ± 98	0.68	3.00e-03	0.04	–
nicotinic acid	–	105 ± 51	138 ± 135	0.76	0.20	0.54	–
citric acid	–	10504 ± 3006	11512 ± 3645	0.91	0.13	0.36	–
rhamnose	–	1051 ± 582	1025 ± 350	1.03	0.64	0.82	–
myristic acid	–	1063 ± 548	1005 ± 287	1.06	0.87	0.95	–
glycine	–	106775 ± 26814	97878 ± 26667	1.09	0.17	0.51	–
cyano-l-alanine	–	107 ± 84	107 ± 91	1.01	0.97	0.98	–
methylhexadecanoic acid	–	1072 ± 263	1055 ± 282	1.02	0.67	0.85	–
glycine	–	107881 ± 39598	106446 ± 35463	1.01	0.93	0.99	–
oxalic acid	–	10826 ± 3495	13697 ± 7483	0.79	0.12	0.37	–
1,5-anhydroglucitol	–	10848 ± 5435	11979 ± 5203	0.91	0.64	0.87	–
threonine	–	10933 ± 3275	10687 ± 4073	1.02	0.51	0.74	–
uridine	–	110 ± 57	108 ± 46	1.02	0.73	0.93	–
phenylalanine	–	11037 ± 3071	10522 ± 2657	1.05	0.48	0.78	–
2-hydroxyglutaric acid	–	1104 ± 433	1358 ± 820	0.81	0.02	0.16	–
glutamic acid	–	11081 ± 4803	5709 ± 2286	1.94	0.00e+00	1.00e-03	–
isothreonic acid	–	1109 ± 717	1377 ± 645	0.81	6.00e-03	0.07	–
uridine	–	111 ± 30	114 ± 37	0.97	0.88	0.95	–
cyano-l-alanine	–	112 ± 109	130 ± 104	0.87	0.36	0.66	–
4-hydroxyphenylacetic acid	–	112 ± 188	82 ± 26	1.36	0.61	0.80	–
aconitic acid	–	112 ± 46	118 ± 34	0.95	0.21	0.48	–
hydroxylamine	–	1120 ± 439	1132 ± 399	0.99	0.67	0.90	–
1,5-anhydroglucitol	–	11324 ± 4806	13410 ± 5674	0.84	0.64	0.82	–
capric acid	–	1159 ± 464	1117 ± 383	1.04	0.75	0.90	–
trihydroxypyrazine	–	116 ± 47	97 ± 38	1.20	0.10	0.49	–
beta-sitosterol	–	116 ± 71	117 ± 60	1.00	0.94	0.98	–
myristic acid	–	1162 ± 532	977 ± 393	1.19	0.23	0.60	–
ethanolamine	–	1168 ± 977	885 ± 723	1.32	0.16	0.53	–
uridine	–	117 ± 56	109 ± 44	1.08	0.73	0.88	–
1-monopalmitin	–	117 ± 89	111 ± 39	1.05	0.85	0.95	–
3-hydroxybutanoic acid	–	11704 ± 22167	5402 ± 5482	2.17	0.10	0.50	–
glutaric acid	–	118 ± 102	100 ± 36	1.18	0.71	0.90	–
levanbiose	–	119 ± 222	89 ± 46	1.35	0.54	0.81	–
deoxytetronic acid	–	1193 ± 1268	973 ± 654	1.23	0.31	0.69	–
maleimide	–	1200 ± 536	1116 ± 483	1.08	0.95	0.98	–
hydroxylamine	–	1205 ± 468	1103 ± 449	1.09	0.36	0.73	–
1-monostearin	–	122 ± 32	142 ± 39	0.86	0.04	0.23	–
threonic acid	–	1222 ± 722	2000 ± 1341	0.61	2.00e-03	0.03	–
1,5-anhydroglucitol	–	12259 ± 6475	15142 ± 7933	0.81	0.05	0.27	–
6-deoxyglucitol	–	1228 ± 765	1362 ± 656	0.90	0.09	0.47	–
pipecolic acid	–	123 ± 126	263 ± 462	0.47	0.02	0.13	–
cysteine	–	1230 ± 597	1507 ± 1050	0.82	0.56	0.83	–
linoleic acid	–	1230 ± 780	814 ± 554	1.51	0.01	0.19	–
uric acid	–	12328 ± 4479	14129 ± 5890	0.87	0.34	0.63	–
linolenic acid	–	1233 ± 1039	1022 ± 828	1.21	0.87	0.95	–
myristic acid	–	1239 ± 535	1070 ± 403	1.16	0.26	0.59	–
lyxose	–	124 ± 107	140 ± 109	0.89	0.44	0.77	–
alanine	–	124011 ± 34021	124422 ± 35741	1.00	0.80	0.91	–
saccharic acid	–	125 ± 140	126 ± 115	0.99	0.66	0.88	–
aminomalonic acid	–	1251 ± 451	1178 ± 519	1.06	0.41	0.77	–
capric acid	–	1254 ± 535	1279 ± 443	0.98	0.27	0.60	–
palmitic acid	–	12542 ± 3137	12210 ± 3605	1.03	0.49	0.73	–
linoleic acid	–	1257 ± 815	828 ± 658	1.52	0.01	0.17	–
deoxythreittol	–	1262 ± 744	1251 ± 516	1.01	0.45	0.72	–
caprylic acid	–	1268 ± 395	1471 ± 347	0.86	0.02	0.14	–
pseudo uridine	–	1268 ± 763	1099 ± 319	1.15	0.32	0.65	–
2,3-dihydroxybutanoic acid	–	128 ± 116	120 ± 62	1.07	0.93	0.99	–
ornithine	–	12805 ± 4118	10403 ± 2904	1.23	5.00e-03	0.05	–
linolenic acid	–	1282 ± 805	904 ± 674	1.42	0.07	0.40	–
2-deoxytetronic acid	–	1291 ± 745	1180 ± 452	1.09	0.97	0.99	–
paracetamol	–	1296 ± 3528	335 ± 729	3.86	0.30	0.62	–
6-deoxyglucitol	–	1297 ± 531	1815 ± 986	0.71	0.01	0.17	–
2-hydroxybutanoic acid	–	12996 ± 7017	11486 ± 8094	1.13	0.22	0.59	–
cytidine-5-diphosphate	–	130 ± 84	96 ± 32	1.36	5.00e-03	0.09	–
maltotriose	–	132 ± 114	96 ± 31	1.38	0.04	0.30	–
phenylacetic acid	–	132 ± 50	148 ± 62	0.89	0.15	0.41	–
rhamnose	–	1324 ± 635	1277 ± 476	1.04	0.93	0.99	–
glutaric acid	–	133 ± 102	106 ± 51	1.25	0.18	0.53	–
maltotriose	V	133 ± 107	97 ± 146	1.36	3.00e-03	0.04	–
2,3-dihydroxybutanoic acid	–	134 ± 53	123 ± 44	1.08	0.45	0.77	–
benzoic acid	–	1347 ± 268	1432 ± 233	0.94	0.06	0.22	–
shikimic acid	–	1350 ± 644	1489 ± 1222	0.91	0.49	0.78	–
oxalic acid	–	135029 ± 58467	109385 ± 42952	1.23	0.05	0.20	–
maltotriose	–	136 ± 54	109 ± 39	1.25	3.00e-03	0.04	–
glycerol-alpha-phosphate	–	1362 ± 801	1723 ± 761	0.79	0.03	0.14	–
butane-2,3-diol	–	1374 ± 3896	930 ± 2746	1.48	0.40	0.76	–
aminomalonic acid	–	1374 ± 549	1516 ± 607	0.91	0.21	0.50	–
cysteine	–	1378 ± 604	1406 ± 533	0.98	0.66	0.89	–
N-acetylmannosamine	–	138 ± 51	157 ± 81	0.88	0.45	0.77	–
uridine	–	138 ± 54	144 ± 55	0.96	0.70	0.89	–
N-acetylglycine	–	138 ± 76	154 ± 92	0.90	0.30	0.60	–
palmitic acid	–	13805 ± 5165	12349 ± 5309	1.12	0.21	0.54	–
2,3-dihydroxybutanoic acid	–	139 ± 66	162 ± 51	0.86	0.02	0.20	–
salicylaldehyde	–	139 ± 92	156 ± 88	0.89	0.13	0.52	–
pseudo uridine	–	1396 ± 1140	1182 ± 333	1.18	0.33	0.71	–
xylitol	–	140 ± 73	207 ± 250	0.68	0.31	0.58	–
salicylaldehyde	–	140 ± 81	197 ± 263	0.71	0.22	0.54	–
1-monopalmitin	–	141 ± 54	143 ± 44	0.98	0.77	0.94	–
3-hydroxybutanoic acid	–	14199 ± 25818	6404 ± 6606	2.22	0.09	0.40	–
gluconic acid	–	142 ± 137	158 ± 66	0.90	0.01	0.09	–
isolinoleic acid	–	142 ± 60	122 ± 32	1.16	0.19	0.54	–
tryptophan	V	14276 ± 4817	15614 ± 6000	0.91	0.51	0.74	–
glyceric acid	–	1428 ± 597	1613 ± 615	0.89	0.04	0.17	–
aconitic acid	–	144 ± 55	163 ± 47	0.88	0.02	0.15	–
lauric acid	–	1448 ± 671	1125 ± 259	1.29	2.00e-03	0.03	–
xanthine	–	145 ± 47	121 ± 39	1.20	9.00e-03	0.09	–
lactamide	–	145 ± 72	86 ± 42	1.69	0.00e+00	1.00e-03	–
pseudo uridine	–	1457 ± 1113	1477 ± 453	0.99	0.18	0.47	–
capric acid	–	1459 ± 335	1399 ± 301	1.04	0.33	0.63	–
methylhexadecanoic acid	–	1462 ± 407	1340 ± 422	1.09	0.24	0.62	–
lysine	–	14622 ± 4376	16035 ± 4028	0.91	0.06	0.22	–
N-acetylmannosamine	–	147 ± 67	173 ± 69	0.85	0.13	0.46	–
aconitic acid	–	148 ± 119	152 ± 60	0.97	0.30	0.69	–
1-monopalmitin	–	148 ± 136	138 ± 55	1.07	0.78	0.90	–
shikimic acid	–	149 ± 231	171 ± 132	0.87	0.06	0.22	–
serine	–	15000 ± 8116	11063 ± 4099	1.36	0.03	0.19	–
glyceric acid	–	1508 ± 536	1448 ± 577	1.04	0.53	0.81	–
lyxose	–	151 ± 121	229 ± 282	0.66	0.28	0.60	–
arabitol	–	151 ± 124	133 ± 63	1.14	0.48	0.77	–
asparagine	–	1512 ± 455	1902 ± 651	0.80	2.00e-03	0.03	–
tocopherol alpha	–	1513 ± 1113	1351 ± 921	1.12	0.89	0.96	–
deoxytetronic acid	–	1522 ± 1866	1086 ± 599	1.40	0.24	0.57	–
octadecanol	–	153 ± 78	148 ± 65	1.04	0.90	0.97	–
uric acid	–	15311 ± 8674	17926 ± 9420	0.85	0.09	0.48	–
glucose	–	155035 ± 97076	194159 ± 137046	0.80	0.15	0.53	–
phenylalanine	–	15568 ± 4036	13147 ± 2818	1.18	4.00e-03	0.12	–
alanine	–	155793 ± 36291	161536 ± 43045	0.96	0.77	0.90	–
arabitol	–	156 ± 141	147 ± 64	1.06	0.96	0.98	–
methioninesulfoxide	–	156 ± 50	178 ± 47	0.88	0.01	0.09	–
glycerol	–	15690 ± 6558	16511 ± 7616	0.95	0.64	0.89	–
beta-glycerolphosphate	–	157 ± 77	168 ± 56	0.94	0.27	0.57	–
palmitic acid	–	15732 ± 5220	13798 ± 4693	1.14	0.14	0.53	–
fructose	–	1574 ± 1571	3463 ± 6621	0.46	0.24	0.62	–
urea	–	157412 ± 102363	196899 ± 84339	0.80	0.02	0.22	–
alanine	–	157690 ± 42761	152525 ± 48794	1.03	0.49	0.79	–
isolinoleic acid	–	158 ± 94	131 ± 90	1.21	0.18	0.56	–
phenylalanine	–	15844 ± 3491	13117 ± 2649	1.21	0.00e+00	4.00e-03	–
serine	–	15995 ± 5588	15703 ± 4964	1.02	0.91	0.97	–
lactic acid	–	160750 ± 77087	102355 ± 52346	1.57	0.00e+00	1.00e-03	–
pyruvic acid	–	1608 ± 908	2162 ± 1352	0.74	0.07	0.34	–
octadecanol	–	161 ± 67	175 ± 62	0.92	0.25	0.58	–
tocopherol alpha	–	1617 ± 1265	1430 ± 1238	1.13	0.35	0.73	–
inosine	–	163 ± 124	272 ± 152	0.60	0.00e+00	0.01	–
cellobiotol	–	163 ± 157	111 ± 47	1.46	0.04	0.30	–
malic acid	–	163 ± 51	194 ± 258	0.84	0.89	0.96	–
taurine	–	1634 ± 889	1075 ± 1861	1.52	0.00e+00	2.00e-03	–
citric acid	–	16366 ± 5484	16040 ± 3981	1.02	0.75	0.90	–
tagatose	–	1647 ± 972	2336 ± 974	0.70	1.00e-03	0.02	–
erythrose	–	165 ± 70	190 ± 65	0.87	0.06	0.27	–
2-hydroxybutanoic acid	–	16545 ± 8851	12608 ± 6812	1.31	6.00e-03	0.07	–
ethanolamine	–	1655 ± 2046	1058 ± 1210	1.56	0.09	0.32	–
cysteine	–	1659 ± 783	1843 ± 970	0.90	0.45	0.72	–
3-aminoisobutyric acid	–	1662 ± 6037	670 ± 359	2.48	0.47	0.77	–
2-hydroxybutanoic acid	–	16636 ± 8787	14667 ± 9574	1.13	0.29	0.62	–
3-phosphoglycerate	–	167 ± 237	108 ± 137	1.54	0.09	0.40	–
glucose	–	167237 ± 121193	199282 ± 136738	0.84	0.12	0.46	–
uric acid	–	16800 ± 9460	16469 ± 11660	1.02	0.96	0.98	–
arabitol	–	169 ± 124	170 ± 55	1.00	0.28	0.60	–
xanthine	–	169 ± 66	128 ± 43	1.32	5.00e-03	0.12	–
kynurenine	–	169 ± 66	183 ± 130	0.93	0.57	0.85	–
tyrosine	–	16909 ± 5152	16995 ± 5330	1.00	0.80	0.93	–
methylhexadecanoic acid	–	1691 ± 431	1776 ± 720	0.95	0.71	0.86	–
palmitoleic acid	–	1698 ± 1260	1365 ± 1325	1.24	0.08	0.26	–
hypoxanthine	–	1698 ± 819	1180 ± 725	1.44	2.00e-03	0.09	–
ethanolamine	–	1708 ± 1527	1555 ± 1348	1.10	0.82	0.94	–
glycerol	–	17099 ± 11268	13854 ± 5198	1.23	0.29	0.67	–
isoleucine	–	17198 ± 5653	16053 ± 5131	1.07	0.28	0.58	–
threonine	–	17242 ± 5001	18424 ± 4934	0.94	0.43	0.77	–
threose	–	173 ± 43	193 ± 50	0.90	0.08	0.32	–
fructose	–	1739 ± 1324	4248 ± 7319	0.41	0.02	0.19	–
fructose	–	17395 ± 12146	26115 ± 10770	0.67	3.00e-03	0.04	–
2-deoxytetronic acid	–	174 ± 80	141 ± 50	1.23	0.12	0.52	–
levanbiose	–	175 ± 101	185 ± 81	0.95	0.31	0.64	–
behenic acid	–	175 ± 70	178 ± 75	0.98	0.96	0.99	–
tryptophan	V	17526 ± 10639	24922 ± 9245	0.70	1.00e-03	0.05	–
taurine	–	1764 ± 1082	1551 ± 1381	1.14	0.26	0.63	–
alpha ketoglutaric acid	–	178 ± 76	140 ± 56	1.28	9.00e-03	0.07	–
benzylalcohol	–	1787 ± 2001	1719 ± 1443	1.04	0.51	0.74	–
methylhexadecanoic acid	–	1796 ± 363	1742 ± 386	1.03	0.28	0.59	–
glycerol	–	17976 ± 10885	13860 ± 5895	1.30	0.05	0.31	–
5-methoxytryptamine	–	181 ± 161	136 ± 243	1.33	0.02	0.10	–
fumaric acid	–	181 ± 62	156 ± 53	1.17	0.07	0.23	–
shikimic acid	–	1810 ± 1357	1562 ± 949	1.16	0.46	0.73	–
linoleic acid	–	1813 ± 769	2011 ± 906	0.90	0.50	0.79	–
2-hydroxyvaleric acid	–	1816 ± 4592	1707 ± 5024	1.06	0.56	0.83	–
deoxythreittol	–	1822 ± 4291	1185 ± 445	1.54	0.89	0.97	–
arachidic acid	–	1827 ± 600	2176 ± 1065	0.84	0.25	0.63	–
maltose	V	183 ± 200	132 ± 169	1.38	0.08	0.26	–
glutaric acid	–	184 ± 102	206 ± 195	0.89	0.40	0.71	–
inosine	–	184 ± 229	317 ± 497	0.58	0.08	0.39	–
urea	–	184523 ± 42921	179532 ± 40525	1.03	0.61	0.81	–
2-deoxytetronic acid	–	185 ± 89	175 ± 67	1.06	0.99	0.99	–
arachidic acid	–	1850 ± 651	1897 ± 801	0.98	1.00	1.00	–
p-cresol	–	1857 ± 2263	1945 ± 1700	0.96	0.16	0.50	–
4-hydroxyproline	–	1899 ± 686	1952 ± 540	0.97	0.46	0.70	–
linolenic acid	–	1916 ± 1349	2266 ± 1276	0.85	0.18	0.47	–
cytidine-5-diphosphate	–	192 ± 112	150 ± 62	1.28	0.21	0.54	–
inulobiose	–	192 ± 160	274 ± 731	0.70	0.76	0.90	–
maleimide	–	1923 ± 540	1804 ± 592	1.07	0.25	0.55	–
glycerol-3-galactoside	–	193 ± 208	269 ± 168	0.72	9.00e-03	0.16	–
cysteine-glycine	–	193 ± 88	159 ± 45	1.21	0.06	0.21	–
beta-mannosylglycerate	–	1934 ± 1112	2115 ± 1300	0.91	0.41	0.67	–
phosphoethanolamine	–	195 ± 78	230 ± 82	0.85	0.04	0.30	–
tocopherol alpha	–	1960 ± 789	2105 ± 921	0.93	0.26	0.55	–
threitol	–	197 ± 121	206 ± 92	0.96	0.40	0.66	–
threonic acid	–	1994 ± 1279	2371 ± 1581	0.84	0.34	0.65	–
urea	–	200181 ± 90481	162301 ± 91842	1.23	0.34	0.65	–
ornithine	–	20025 ± 7215	19100 ± 8864	1.05	0.51	0.80	–
hydroxylamine	–	2009 ± 744	2074 ± 898	0.97	0.95	0.98	–
N-acetylglycine	–	202 ± 139	171 ± 120	1.18	0.36	0.73	–
threonine	–	20202 ± 6052	21308 ± 5443	0.95	0.39	0.67	–
threonine	–	20409 ± 6577	19400 ± 7726	1.05	0.30	0.60	–
2-ketoisocaproic acid	–	2042 ± 664	1939 ± 701	1.05	0.27	0.57	–
2-ketoisocaproic acid	–	2058 ± 962	1734 ± 741	1.19	0.06	0.27	–
gluconic acid	–	207 ± 150	209 ± 71	0.99	0.15	0.50	–
5-hydroxynorvaline	–	208 ± 86	327 ± 252	0.64	6.00e-03	0.07	–
methionine	–	2083 ± 1003	1888 ± 614	1.10	0.44	0.75	–
palmitic acid	–	21042 ± 4790	20768 ± 5476	1.01	0.55	0.83	–
methionine	–	2119 ± 776	2249 ± 687	0.94	0.49	0.79	–
N-acetylglycine	–	213 ± 197	167 ± 108	1.27	0.29	0.62	–
paracetamol	–	213 ± 485	175 ± 370	1.22	0.68	0.85	–
asparagine	–	2140 ± 885	2458 ± 1033	0.87	0.22	0.59	–
glyceric acid	–	2148 ± 1046	2531 ± 1361	0.85	0.30	0.62	–
xylose	V	215 ± 138	481 ± 558	0.45	0.00e+00	0.03	–
gluconic acid	–	215 ± 151	199 ± 61	1.08	0.67	0.88	–
pyrophosphate	V	2153 ± 1526	1108 ± 663	1.94	0.00e+00	0.01	–
arabinose	–	216 ± 146	200 ± 63	1.08	0.67	0.85	–
lysine	–	21666 ± 8964	27533 ± 8385	0.79	3.00e-03	0.08	–
oxalic acid	–	219059 ± 123529	162676 ± 118384	1.35	0.04	0.34	–
quinic acid	–	2194 ± 10681	887 ± 867	2.48	0.42	0.73	–
uric acid	–	21988 ± 8539	24912 ± 10565	0.88	0.30	0.60	–
pelargonic acid	–	2202 ± 441	2271 ± 360	0.97	0.30	0.58	–
cysteine-glycine	–	222 ± 110	245 ± 90	0.91	0.14	0.49	–
arachidonic acid	–	2222 ± 1243	2988 ± 1371	0.74	0.01	0.09	–
lauric acid	–	2235 ± 1006	1804 ± 447	1.24	7.00e-03	0.07	–
behenic acid	–	224 ± 115	229 ± 117	0.98	0.92	0.98	–
isocitric acid	–	224 ± 125	264 ± 83	0.85	5.00e-03	0.12	–
2-hydroxyvaleric acid	–	2242 ± 10229	594 ± 285	3.77	0.32	0.60	–
urea	–	227827 ± 68929	252052 ± 81218	0.90	0.37	0.67	–
xylitol	–	230 ± 111	263 ± 195	0.87	0.54	0.83	–
kynurenine	–	230 ± 500	160 ± 61	1.44	0.33	0.72	–
5-hydroxynorvaline	–	232 ± 173	228 ± 143	1.02	0.90	0.97	–
alpha ketoglutaric acid	–	233 ± 184	212 ± 94	1.10	0.76	0.90	–
leucine	–	23305 ± 10251	23383 ± 10222	1.00	0.83	0.94	–
cysteine-glycine	–	235 ± 156	236 ± 146	1.00	0.76	0.90	–
5-hydroxynorvaline	–	235 ± 185	257 ± 138	0.91	0.12	0.45	–
benzoic acid	–	2365 ± 1461	2335 ± 352	1.01	0.49	0.78	–
dihydro-3-coumaric acid	–	237 ± 82	268 ± 96	0.89	0.15	0.39	–
galactonic acid	–	238 ± 173	231 ± 103	1.03	0.61	0.86	–
serine	–	23932 ± 6312	20908 ± 5590	1.15	0.04	0.31	–
galactonic acid	–	244 ± 181	241 ± 143	1.01	0.78	0.90	–
glyoxalurea	–	245 ± 109	177 ± 108	1.38	7.00e-03	0.12	–
phenylethylamine	–	245 ± 117	305 ± 254	0.80	0.29	0.58	–
5-methoxytryptamine	–	245 ± 145	255 ± 171	0.96	0.81	0.94	–
beta-alanine	–	246 ± 182	212 ± 136	1.16	0.53	0.81	–
N-acetylglutamate	–	247 ± 86	199 ± 69	1.24	4.00e-03	0.04	–
malic acid	–	248 ± 113	173 ± 104	1.43	4.00e-03	0.12	–
lactamide	–	249 ± 109	182 ± 72	1.37	0.00e+00	9.00e-03	–
palmitoleic acid	–	2496 ± 1609	2447 ± 2245	1.02	0.20	0.49	–
succinic acid	–	251 ± 127	216 ± 59	1.17	0.21	0.58	–
glutamine	–	25137 ± 13034	38842 ± 14273	0.65	0.00e+00	1.00e-03	–
methionine	–	2525 ± 828	2551 ± 786	0.99	0.92	0.97	–
maleimide	–	254 ± 313	242 ± 117	1.05	0.46	0.69	–
gluconic acid	–	254 ± 366	220 ± 74	1.16	0.77	0.94	–
methanolphosphate	–	254 ± 84	282 ± 88	0.90	0.10	0.30	–
dodecanol	–	254 ± 94	313 ± 87	0.81	1.00e-03	0.09	–
oleic acid	–	2557 ± 1453	2335 ± 1796	1.10	0.28	0.57	–
tyrosine	–	25744 ± 10769	28168 ± 7676	0.91	0.11	0.51	–
pyruvic acid	–	2576 ± 1598	965 ± 600	2.67	0.00e+00	1.00e-03	–
succinic acid	–	258 ± 101	244 ± 94	1.06	0.50	0.74	–
4-hydroxyproline	–	2588 ± 1065	2217 ± 708	1.17	0.47	0.77	–
adenosine-5-phosphate	V	259 ± 174	178 ± 422	1.46	0.00e+00	4.00e-03	–
fumaric acid	–	260 ± 103	259 ± 123	1.00	1.00	1.00	–
adipic acid	–	260 ± 55	292 ± 202	0.89	0.66	0.85	–
5-aminovaleric acid lactame	–	264 ± 254	227 ± 177	1.16	0.77	0.90	–
glyceric acid	–	2642 ± 900	3086 ± 1034	0.86	0.01	0.13	–
malic acid	–	265 ± 109	197 ± 94	1.35	2.00e-03	0.05	–
dodecanol	–	265 ± 112	257 ± 92	1.03	0.89	0.97	–
arabinose	–	266 ± 109	242 ± 97	1.10	0.25	0.58	–
parabanic acid	–	267 ± 143	315 ± 143	0.85	0.06	0.33	–
cysteine-glycine	–	267 ± 98	261 ± 80	1.02	0.86	0.95	–
5-aminovaleric acid lactame	–	268 ± 267	204 ± 150	1.32	0.68	0.85	–
3-phosphoglycerate	V	269 ± 190	151 ± 84	1.78	0.00e+00	3.00e-03	–
beta-alanine	–	270 ± 132	214 ± 119	1.26	0.01	0.12	–
isocitric acid	–	270 ± 97	273 ± 93	0.99	0.79	0.94	–
beta-mannosylglycerate	–	2714 ± 1462	3128 ± 1611	0.87	0.10	0.33	–
cellobiotol	V	277 ± 266	144 ± 114	1.93	0.00e+00	0.01	–
tocopherol alpha	–	2770 ± 1038	3270 ± 1418	0.85	0.03	0.19	–
sucrose	–	278 ± 1027	193 ± 226	1.44	0.66	0.88	–
levoglucosan	–	280 ± 254	276 ± 276	1.02	0.69	0.86	–
lignoceric acid	–	281 ± 190	284 ± 434	0.99	0.30	0.58	–
arabinose	–	283 ± 165	238 ± 74	1.19	0.31	0.69	–
isoleucine	–	28327 ± 11452	27809 ± 8433	1.02	0.97	0.98	–
saccharic acid	–	284 ± 1015	118 ± 45	2.41	0.52	0.81	–
N-acetylglucosamine	–	2861 ± 2350	2457 ± 1135	1.16	0.52	0.81	–
proline	–	28677 ± 16592	33022 ± 17528	0.87	0.26	0.55	–
lignoceric acid	–	287 ± 144	232 ± 101	1.23	0.06	0.39	–
xylose	–	287 ± 616	357 ± 469	0.80	0.14	0.53	–
benzoic acid	–	2886 ± 803	3026 ± 675	0.95	0.18	0.56	–
creatinine	–	2902 ± 3199	2820 ± 1106	1.03	0.42	0.67	–
benzylalcohol	–	29160 ± 2742	29305 ± 2695	1.00	0.88	0.95	–
benzoic acid	–	2934 ± 750	3145 ± 582	0.93	0.09	0.40	–
phosphoethanolamine	–	294 ± 140	216 ± 94	1.36	4.00e-03	0.09	–
methanolphosphate	–	294 ± 142	302 ± 212	0.98	0.63	0.87	–
palmitoleic acid	–	2954 ± 3083	1678 ± 1506	1.76	0.01	0.18	–
histidine	–	2955 ± 1404	3510 ± 1602	0.84	0.05	0.20	–
adipic acid	–	296 ± 111	329 ± 198	0.90	0.65	0.82	–
pipecolic acid	–	296 ± 242	316 ± 301	0.94	0.78	0.90	–
lysine	–	29627 ± 9854	31303 ± 7216	0.95	0.19	0.54	–
5-methoxytryptamine	–	299 ± 272	187 ± 180	1.60	0.03	0.32	–
tyrosine	–	29959 ± 9662	30597 ± 7295	0.98	0.48	0.74	–
tyrosine	–	30089 ± 7247	29876 ± 7133	1.01	0.98	0.99	–
isoleucine	–	30167 ± 10618	29872 ± 8161	1.01	0.89	0.96	–
methanolphosphate	–	302 ± 166	281 ± 165	1.08	0.71	0.86	–
ornithine	–	30212 ± 8962	28440 ± 8545	1.06	0.54	0.75	–
isoleucine	–	30237 ± 9699	26615 ± 7308	1.14	0.04	0.22	–
sucrose	–	303 ± 862	190 ± 217	1.60	0.78	0.90	–
tryptophan	–	30367 ± 8595	30696 ± 10252	0.99	0.88	0.96	–
cystine	V	3044 ± 2748	5050 ± 2468	0.60	0.00e+00	2.00e-03	–
tryptophan	–	30547 ± 10083	33738 ± 10507	0.91	0.27	0.60	–
maltose	–	309 ± 262	139 ± 73	2.22	0.00e+00	1.00e-03	–
2-hydroxyhippuric acid	–	311 ± 1067	78 ± 40	4.01	0.06	0.33	–
pimelic acid	–	311 ± 220	271 ± 304	1.15	0.43	0.73	–
lysine	–	31100 ± 7470	30788 ± 6037	1.01	0.83	0.94	–
pyrophosphate	V	3115 ± 2210	1575 ± 3978	1.98	0.00e+00	1.00e-03	–
ornithine	–	31166 ± 9882	22436 ± 4953	1.39	0.00e+00	2.00e-03	–
butane-2,3-diol	–	3118 ± 9791	1272 ± 3586	2.45	0.36	0.66	–
hippuric acid	–	3156 ± 1709	1890 ± 805	1.67	0.00e+00	1.00e-02	–
palmitoleic acid	–	3159 ± 3435	1653 ± 1367	1.91	0.01	0.17	–
fumaric acid	–	316 ± 117	328 ± 126	0.96	0.51	0.74	–
quinic acid	–	316 ± 240	646 ± 955	0.49	0.01	0.08	–
lactamide	–	317 ± 154	299 ± 135	1.06	0.94	0.98	–
fucose	–	317 ± 79	340 ± 75	0.93	0.13	0.36	–
threonic acid	–	3196 ± 2751	4221 ± 2967	0.76	0.04	0.24	–
indole-3-acetate	–	320 ± 147	353 ± 222	0.91	0.46	0.69	–
lactamide	–	320 ± 184	250 ± 144	1.28	0.12	0.52	–
threitol	–	321 ± 249	316 ± 148	1.01	0.79	0.94	–
lignoceric acid	–	322 ± 286	264 ± 179	1.22	0.23	0.55	–
4-hydroxyproline	–	3246 ± 1249	3082 ± 969	1.05	0.78	0.90	–
glucuronic acid	–	325 ± 386	451 ± 556	0.72	0.06	0.21	–
malonic acid	–	3252 ± 8447	2194 ± 3300	1.48	0.78	0.90	–
inulobiose	–	326 ± 449	257 ± 154	1.26	0.86	0.95	–
heptadecanoic acid	–	327 ± 99	399 ± 252	0.82	0.04	0.15	–
2-ketoisocaproic acid	–	3305 ± 1151	3421 ± 1210	0.97	0.65	0.82	–
succinic acid	–	331 ± 112	319 ± 102	1.04	0.85	0.94	–
2-hydroxyglutaric acid	–	332 ± 184	250 ± 92	1.33	4.00e-03	0.09	–
gamma-tocopherol	–	332 ± 235	393 ± 383	0.85	0.94	0.98	–
fumaric acid	–	333 ± 100	284 ± 73	1.17	0.02	0.15	–
threitol	–	333 ± 305	341 ± 198	0.98	0.47	0.78	–
salicylic acid	–	334 ± 705	6732 ± 25234	0.05	1.00e-03	0.02	–
arabinose	–	335 ± 250	329 ± 89	1.02	0.18	0.47	–
parabanic acid	–	336 ± 97	332 ± 102	1.01	0.96	0.99	–
paracetamol	–	337 ± 684	322 ± 721	1.05	0.96	0.99	–
lignoceric acid	–	338 ± 145	395 ± 237	0.85	0.46	0.76	–
behenic acid	–	338 ± 215	289 ± 138	1.17	0.60	0.80	–
2-hydroxyglutaric acid	–	342 ± 108	351 ± 165	0.98	0.92	0.96	–
phenylethylamine	–	344 ± 257	323 ± 171	1.07	0.47	0.78	–
maltotriose	V	344 ± 295	180 ± 209	1.91	0.00e+00	7.00e-03	–
glycerol-alpha-phosphate	–	345 ± 165	282 ± 98	1.22	4.00e-03	0.09	–
threitol	–	346 ± 272	387 ± 223	0.89	0.14	0.49	–
5-methoxytryptamine	–	347 ± 245	370 ± 193	0.94	0.25	0.58	–
N-acetylglutamate	–	350 ± 123	347 ± 142	1.01	0.86	0.95	–
nicotinic acid	–	350 ± 182	265 ± 115	1.32	0.03	0.14	–
parabanic acid	–	352 ± 187	303 ± 122	1.16	0.30	0.58	–
methioninesulfoxide	–	353 ± 96	396 ± 128	0.89	0.12	0.37	–
adenosine-5-phosphate	–	356 ± 1439	104 ± 156	3.41	0.71	0.86	–
isocitric acid	–	358 ± 123	348 ± 116	1.03	0.77	0.90	–
3-aminoisobutyric acid	–	358 ± 217	355 ± 220	1.01	0.64	0.82	–
N-acetylglutamate	–	359 ± 133	300 ± 121	1.20	0.04	0.35	–
2-deoxyerythritol	–	359 ± 151	456 ± 293	0.79	0.04	0.15	–
citrulline	V	359 ± 191	461 ± 169	0.78	3.00e-03	0.04	–
glycerol-3-galactoside	–	360 ± 379	416 ± 478	0.87	0.12	0.37	–
2-ketoisocaproic acid	–	3629 ± 1120	3587 ± 1005	1.01	0.95	0.98	–
4-hydroxyproline	–	3633 ± 1328	3517 ± 1388	1.03	0.57	0.85	–
conduritol-beta-epoxide	–	368 ± 295	431 ± 385	0.85	0.38	0.65	–
N-acetylglutamate	–	369 ± 160	378 ± 120	0.98	0.33	0.65	–
maltose	–	375 ± 480	198 ± 85	1.89	4.00e-03	0.12	–
glycerol-3-galactoside	–	376 ± 347	365 ± 252	1.03	0.67	0.88	–
pipecolic acid	–	378 ± 472	569 ± 902	0.66	0.69	0.91	–
inulobiose	–	379 ± 639	267 ± 162	1.42	0.65	0.88	–
gamma-tocopherol	–	382 ± 220	314 ± 179	1.22	0.03	0.14	–
inulobiose	–	382 ± 663	272 ± 164	1.41	0.99	0.99	–
oleic acid	–	3836 ± 2605	2283 ± 1541	1.68	0.02	0.21	–
2-hydroxyvaleric acid	–	3860 ± 17791	1049 ± 498	3.68	0.56	0.85	–
cystine	V	3886 ± 1676	4929 ± 1579	0.79	0.05	0.20	–
ribitol	–	389 ± 517	454 ± 377	0.86	0.16	0.50	–
inosine	–	39 ± 9	44 ± 10	0.88	0.03	0.13	–
N-methylalanine	–	3907 ± 2086	3846 ± 2154	1.02	0.66	0.85	–
oleic acid	–	3919 ± 2555	2543 ± 1869	1.54	0.06	0.40	–
asparagine	–	3953 ± 938	3627 ± 1064	1.09	0.10	0.42	–
leucine	–	39853 ± 14977	38360 ± 11275	1.04	0.67	0.88	–
pelargonic acid	–	4021 ± 852	4085 ± 1024	0.98	0.86	0.95	–
malonic acid	–	4031 ± 9788	3164 ± 4678	1.27	0.97	0.98	–
glutamine	–	40374 ± 18318	50335 ± 20356	0.80	1.00e-02	0.16	–
beta-alanine	–	404 ± 327	340 ± 228	1.19	0.49	0.74	–
pyruvic acid	–	4043 ± 1575	3580 ± 1341	1.13	0.68	0.88	–
glutamic acid	–	4070 ± 1522	3213 ± 1694	1.27	3.00e-03	0.04	–
ribitol	–	409 ± 662	398 ± 287	1.03	0.13	0.52	–
maleimide	–	411 ± 170	413 ± 205	1.00	0.85	0.95	–
aspartate	V	4110 ± 2000	2631 ± 942	1.56	0.00e+00	0.03	–
salicylic acid	–	4114 ± 9743	677 ± 1876	6.08	0.15	0.50	–
oleic acid	–	4121 ± 2227	4224 ± 2850	0.98	0.65	0.89	–
valine	–	41243 ± 15012	42586 ± 15433	0.97	0.86	0.95	–
conduritol-beta-epoxide	–	418 ± 416	320 ± 263	1.31	0.40	0.75	–
proline	–	41802 ± 23022	50549 ± 23691	0.83	0.17	0.55	–
pyruvic acid	–	419 ± 490	228 ± 99	1.83	1.00e-03	0.02	–
xylitol	–	419 ± 834	311 ± 273	1.35	0.86	0.95	–
heptadecanoic acid	–	420 ± 266	501 ± 372	0.84	0.37	0.67	–
1-monoolein	–	426 ± 463	321 ± 298	1.33	0.29	0.58	–
cholesterol	–	42629 ± 23502	45116 ± 26006	0.95	0.96	0.98	–
fructose	–	42643 ± 27433	62444 ± 29947	0.68	3.00e-03	0.04	–
heptadecanoic acid	–	429 ± 165	501 ± 217	0.86	0.06	0.27	–
glyoxalurea	–	431 ± 250	327 ± 137	1.32	0.35	0.66	–
shikimic acid	–	437 ± 914	622 ± 1121	0.70	0.34	0.73	–
malic acid	–	439 ± 1174	193 ± 55	2.27	1.00e-03	0.01	–
2,3,5-trihydroxypyrazine	–	44 ± 18	39 ± 15	1.12	0.46	0.70	–
tagatose	–	440 ± 249	443 ± 185	0.99	0.78	0.90	–
adenosine-5-phosphate	V	440 ± 346	203 ± 177	2.16	0.00e+00	2.00e-03	–
glutamine	–	44361 ± 19158	63501 ± 20250	0.70	0.00e+00	1.00e-03	–
sorbitol	–	444 ± 305	526 ± 300	0.84	0.19	0.56	–
2-hydroxyhippuric acid	–	446 ± 1914	68 ± 45	6.54	5.00e-03	0.09	–
alpha ketoglutaric acid	–	446 ± 285	385 ± 123	1.16	0.21	0.58	–
lauric acid	–	4479 ± 3495	3871 ± 2659	1.16	0.50	0.79	–
oxoproline	–	44799 ± 14621	46504 ± 12210	0.96	0.42	0.67	–
ribose	–	45 ± 16	54 ± 25	0.82	0.42	0.67	–
myo-inositol	–	4523 ± 3090	4172 ± 1539	1.08	0.90	0.96	–
tagatose	–	453 ± 210	496 ± 203	0.91	0.58	0.78	–
hippuric acid	–	4536 ± 2435	3213 ± 927	1.41	1.00e-03	0.01	–
oxoproline	–	45736 ± 9536	39616 ± 8849	1.15	5.00e-03	0.09	–
2-deoxyerythritol	–	458 ± 209	585 ± 547	0.78	0.11	0.36	–
glycerol-alpha-phosphate	–	459 ± 187	360 ± 72	1.27	9.00e-03	0.16	–
taurine	–	4608 ± 1673	3755 ± 1419	1.23	0.05	0.31	–
naproxen	–	4609 ± 14971	7221 ± 19691	0.64	0.73	0.90	–
benzylalcohol	–	46184 ± 6170	47738 ± 5585	0.97	0.23	0.52	–
levoglucosan	–	463 ± 466	471 ± 488	0.98	0.95	0.99	–
salicylic acid	–	4682 ± 11324	603 ± 1692	7.76	0.06	0.39	–
glutamine	–	46959 ± 14628	50007 ± 13515	0.94	0.44	0.72	–
glycine	–	47048 ± 18468	53187 ± 15925	0.89	0.02	0.12	–
citrulline	V	471 ± 183	632 ± 280	0.75	0.00e+00	0.01	–
methanolphosphate	–	471 ± 213	507 ± 172	0.93	0.23	0.52	–
leucine	–	47341 ± 20146	41933 ± 17945	1.13	0.19	0.47	–
aspartate	V	4741 ± 2976	1524 ± 846	3.11	0.00e+00	1.00e-03	–
lauric acid	–	4754 ± 4626	4000 ± 3120	1.19	0.55	0.75	–
heptadecanoic acid	–	477 ± 287	527 ± 368	0.91	0.50	0.79	–
adipic acid	–	478 ± 418	485 ± 328	0.99	0.59	0.85	–
phenylethylamine	–	480 ± 212	476 ± 225	1.01	0.92	0.97	–
3-aminoisobutyric acid	–	480 ± 283	435 ± 272	1.11	0.36	0.73	–
hypoxanthine	–	483 ± 401	367 ± 213	1.32	0.29	0.68	–
gamma-tocopherol	–	489 ± 867	412 ± 321	1.19	0.63	0.81	–
asparagine	–	4911 ± 1211	4487 ± 1068	1.09	0.10	0.34	–
levoglucosan	–	498 ± 608	499 ± 542	1.00	0.62	0.81	–
glycerol-3-galactoside	–	499 ± 166	489 ± 155	1.02	0.57	0.79	–
2-deoxyerythritol	–	499 ± 609	414 ± 328	1.21	0.72	0.90	–
naproxen	–	501 ± 2804	1476 ± 3890	0.34	0.02	0.12	–
aspartate	–	503 ± 162	478 ± 768	1.05	3.00e-03	0.04	–
glycolic acid	–	507 ± 187	516 ± 169	0.98	0.59	0.79	–
2-hydroxyhippuric acid	–	51 ± 34	76 ± 87	0.67	0.03	0.14	–
leucine	–	51087 ± 12154	51041 ± 11967	1.00	0.91	0.97	–
indole-3-acetate	–	512 ± 231	558 ± 167	0.92	0.13	0.52	–
kynurenine	–	517 ± 998	218 ± 73	2.37	0.21	0.54	–
azelaic acid	–	520 ± 365	616 ± 1226	0.84	0.83	0.94	–
levoglucosan	–	521 ± 693	444 ± 511	1.17	0.82	0.93	–
hydroxylamine	–	522 ± 168	529 ± 150	0.99	0.74	0.89	–
histidine	–	5227 ± 3688	7350 ± 3212	0.71	2.00e-03	0.07	–
isocitric acid	–	523 ± 252	456 ± 113	1.15	0.37	0.73	–
xylitol	–	526 ± 1092	350 ± 287	1.50	0.68	0.85	–
2,3,5-trihydroxypyrazine	–	53 ± 13	55 ± 16	0.97	0.78	0.94	–
azelaic acid	–	53 ± 15	49 ± 16	1.09	0.28	0.58	–
cholesterol	–	53193 ± 12343	54802 ± 13674	0.97	0.87	0.95	–
conduritol-beta-epoxide	–	533 ± 544	382 ± 309	1.39	0.29	0.62	–
sorbitol	–	534 ± 324	542 ± 303	0.98	0.88	0.95	–
indole-3-acetate	–	535 ± 312	610 ± 440	0.88	0.31	0.61	–
mannitol	–	5356 ± 9749	5853 ± 8149	0.92	0.10	0.32	–
serine	–	5390 ± 2704	5470 ± 2457	0.99	0.82	0.94	–
creatinine	–	5391 ± 11319	5154 ± 2591	1.05	0.01	0.18	–
naproxen	–	5404 ± 16325	7352 ± 20502	0.74	0.63	0.81	–
glucose	–	54600 ± 24166	60898 ± 22497	0.90	0.06	0.22	–
xylose	–	549 ± 386	637 ± 573	0.86	0.30	0.58	–
2-hydroxyglutaric acid	–	552 ± 292	447 ± 166	1.23	0.16	0.50	–
3-hydroxybutanoic acid	–	5559 ± 5925	4093 ± 5107	1.36	0.17	0.42	–
gamma-tocopherol	–	556 ± 304	463 ± 286	1.20	0.03	0.19	–
dihydro-3-coumaric acid	–	558 ± 257	556 ± 205	1.00	0.85	0.95	–
salicylic acid	–	559 ± 1208	13388 ± 45101	0.04	2.00e-03	0.02	–
succinic acid	–	561 ± 177	601 ± 159	0.93	0.24	0.54	–
cholesterol	–	56451 ± 41418	51016 ± 38967	1.11	0.21	0.58	–
arachidonic acid	–	566 ± 249	489 ± 160	1.16	0.27	0.65	–
indole-3-acetate	–	568 ± 266	652 ± 186	0.87	0.03	0.26	–
tagatose	–	569 ± 285	753 ± 356	0.76	5.00e-03	0.04	–
xanthine	–	57 ± 16	49 ± 12	1.17	0.02	0.13	–
guanosine	–	57 ± 24	66 ± 22	0.87	0.02	0.22	–
phenylethylamine	–	572 ± 270	661 ± 520	0.86	0.58	0.86	–
quinic acid	–	576 ± 516	629 ± 561	0.92	0.77	0.90	–
galactose-6-phosphate	–	58 ± 23	61 ± 24	0.95	0.74	0.90	–
caprylic acid	–	584 ± 256	735 ± 244	0.80	5.00e-03	0.12	–
isothreonic acid	–	584 ± 339	720 ± 347	0.81	7.00e-03	0.06	–
pelargonic acid	–	5862 ± 2565	6482 ± 2041	0.90	0.08	0.47	–
indole-3-acetate	–	587 ± 901	632 ± 558	0.93	0.22	0.49	–
fucose	–	595 ± 254	592 ± 103	1.00	0.41	0.72	–
fucose	–	597 ± 335	584 ± 406	1.02	0.49	0.78	–
oxoproline	–	60393 ± 13891	56530 ± 11065	1.07	0.20	0.54	–
azelaic acid	–	604 ± 1056	236 ± 134	2.56	8.00e-03	0.15	–
isothreonic acid	–	604 ± 803	525 ± 146	1.15	0.76	0.90	–
trans-4-hydroxyproline	–	605 ± 490	576 ± 379	1.05	0.67	0.85	–
quinic acid	–	606 ± 550	724 ± 638	0.84	0.53	0.75	–
inosine	–	61 ± 25	111 ± 197	0.55	0.13	0.52	–
histidine	–	6119 ± 3068	5707 ± 2562	1.07	0.75	0.93	–
2-deoxyerythritol	–	615 ± 846	455 ± 316	1.35	0.85	0.94	–
glycolic acid	–	629 ± 211	568 ± 199	1.11	0.20	0.57	–
erythritol	–	629 ± 886	407 ± 156	1.55	0.61	0.81	–
glutaric acid	–	63 ± 38	69 ± 25	0.91	0.09	0.28	–
1-monostearin	–	63 ± 54	67 ± 29	0.93	0.06	0.39	–
cystine	–	6358 ± 2545	8312 ± 2735	0.77	1.00e-03	0.09	–
taurine	–	6388 ± 2461	4183 ± 1343	1.53	0.00e+00	1.00e-03	–
glycolic acid	–	639 ± 167	672 ± 219	0.95	0.84	0.94	–
galactose-6-phosphate	–	64 ± 29	67 ± 25	0.95	0.61	0.80	–
isothreonic acid	–	640 ± 716	592 ± 162	1.08	0.51	0.74	–
adipic acid	–	644 ± 274	815 ± 797	0.79	0.07	0.28	–
dihydro-3-coumaric acid	–	644 ± 612	686 ± 733	0.94	0.76	0.90	–
inosine 5'-monophosphate	–	65 ± 26	65 ± 19	1.00	0.81	0.92	–
caprylic acid	–	656 ± 202	682 ± 213	0.96	0.56	0.83	–
1-monopalmitin	–	66 ± 21	78 ± 30	0.85	0.12	0.36	–
phenylacetic acid	–	66 ± 26	81 ± 37	0.82	0.01	0.08	–
1,5-anhydroglucitol	–	6630 ± 3591	8125 ± 3432	0.82	0.02	0.10	–
stearic acid	–	66390 ± 14748	65904 ± 19652	1.01	0.71	0.87	–
nicotinic acid	–	67 ± 17	71 ± 15	0.95	0.29	0.60	–
erythrose	–	67 ± 24	80 ± 26	0.84	0.02	0.10	–
stigmasterol	–	67 ± 27	90 ± 42	0.74	2.00e-03	0.09	–
trihydroxypyrazine	–	67 ± 28	75 ± 36	0.90	0.34	0.65	–
arachidonic acid	–	6703 ± 3653	8239 ± 3295	0.81	0.06	0.27	–
alanine	–	67220 ± 21747	73742 ± 30099	0.91	0.46	0.69	–
nicotinic acid	–	674 ± 352	551 ± 372	1.22	0.13	0.52	–
glucuronic acid	–	679 ± 1044	918 ± 1182	0.74	0.09	0.33	–
lathosterol	–	68 ± 28	63 ± 21	1.08	0.60	0.86	–
myristic acid	–	681 ± 266	632 ± 191	1.08	0.36	0.63	–
myo-inositol	–	6844 ± 6424	5806 ± 2145	1.18	0.67	0.88	–
parabanic acid	–	699 ± 378	569 ± 349	1.23	0.15	0.53	–
2,3,5-trihydroxypyrazine	–	70 ± 29	69 ± 25	1.02	0.91	0.97	–
glycerol-alpha-phosphate	–	7022 ± 3909	8509 ± 3305	0.82	0.09	0.32	–
maltose	V	704 ± 718	326 ± 302	2.16	0.00e+00	0.01	–
acetophenone	–	709 ± 188	714 ± 175	0.99	0.67	0.85	–
glutamic acid	–	7102 ± 3398	5700 ± 1876	1.25	0.02	0.19	–
mannitol	–	7108 ± 9392	10548 ± 12205	0.67	0.09	0.47	–
cysteine	–	714 ± 337	790 ± 398	0.90	0.36	0.63	–
fucose	–	714 ± 462	699 ± 500	1.02	0.65	0.83	–
pelargonic acid	–	7180 ± 2842	7793 ± 2601	0.92	0.21	0.54	–
allantoic acid	–	72 ± 35	90 ± 43	0.80	0.04	0.30	–
proline	–	72125 ± 22812	78639 ± 25158	0.92	0.27	0.60	–
phenylalanine	–	7223 ± 1694	7220 ± 1722	1.00	0.94	0.97	–
lathosterol	–	73 ± 31	77 ± 29	0.95	0.58	0.79	–
2-oxogluconic acid	–	73 ± 45	75 ± 28	0.96	0.15	0.53	–
myo-inositol	–	7313 ± 5422	6813 ± 2243	1.07	0.60	0.80	–
proline	–	73197 ± 42989	72058 ± 34188	1.02	0.98	0.99	–
citrulline	–	733 ± 340	860 ± 278	0.85	0.02	0.16	–
erythritol	–	734 ± 631	3882 ± 12616	0.19	0.11	0.51	–
allantoic acid	–	74 ± 34	75 ± 35	1.00	0.98	0.99	–
cholesterol	–	74293 ± 15808	84288 ± 15250	0.88	6.00e-03	0.07	–
creatinine	–	7460 ± 8207	7184 ± 1864	1.04	0.11	0.36	–
trans-4-hydroxyproline	–	749 ± 422	857 ± 539	0.88	0.40	0.76	–
2,3,5-trihydroxypyrazine	–	75 ± 34	68 ± 24	1.12	0.42	0.77	–
rhamnose	–	753 ± 325	728 ± 276	1.04	0.94	0.97	–
methioninesulfoxide	–	758 ± 380	679 ± 285	1.12	0.45	0.77	–
2-deoxytetronic acid	–	762 ± 395	711 ± 310	1.07	0.95	0.97	–
valine	–	76204 ± 21657	81099 ± 18314	0.94	0.22	0.59	–
glucuronic acid	–	764 ± 1740	487 ± 406	1.57	0.68	0.88	–
glucuronic acid	–	766 ± 1434	583 ± 390	1.31	0.89	0.96	–
guanosine	–	77 ± 33	79 ± 28	0.97	0.46	0.73	–
N-methylalanine	–	7718 ± 3597	7000 ± 3120	1.10	0.26	0.57	–
pyrophosphate	–	774 ± 262	852 ± 341	0.91	0.23	0.52	–
capric acid	–	777 ± 159	752 ± 100	1.03	0.44	0.68	–
glycine	–	78558 ± 20494	78169 ± 23916	1.01	0.85	0.95	–
indole-3-acetate	–	789 ± 521	753 ± 315	1.05	0.43	0.77	–
2-hydroxyhippuric acid	–	79 ± 26	127 ± 151	0.62	0.04	0.24	–
stigmasterol	–	79 ± 32	70 ± 24	1.12	0.36	0.73	–
xanthine	–	79 ± 37	69 ± 32	1.16	0.13	0.52	–
naproxen	–	802 ± 4411	2610 ± 7032	0.31	0.05	0.27	–
oxoproline	–	80594 ± 21724	83104 ± 16481	0.97	0.39	0.69	–
arachidonic acid	–	807 ± 354	602 ± 238	1.34	5.00e-03	0.12	–
glucose	–	80945 ± 29796	91479 ± 31954	0.89	0.02	0.16	–
ribose	–	81 ± 49	89 ± 42	0.91	0.21	0.51	–
stearic acid	–	81336 ± 27041	84265 ± 30211	0.97	0.84	0.94	–
N-methylalanine	–	8152 ± 3810	7687 ± 3958	1.06	0.51	0.79	–
threose	–	82 ± 23	94 ± 23	0.88	6.00e-03	0.05	–
alpha ketoglutaric acid	–	82 ± 45	70 ± 26	1.17	0.23	0.52	–
erythritol	–	821 ± 588	4300 ± 13917	0.19	0.36	0.66	–
mannitol	–	8245 ± 8751	11795 ± 13477	0.70	0.17	0.51	–
methioninesulfoxide	–	825 ± 483	917 ± 451	0.90	0.33	0.65	–
caprylic acid	–	829 ± 275	966 ± 272	0.86	0.03	0.14	–
acetophenone	–	832 ± 392	904 ± 448	0.92	0.47	0.73	–
stearic acid	–	83240 ± 24992	78344 ± 30191	1.06	0.35	0.73	–
2,3-dihydroxybutanoic acid	–	84 ± 38	77 ± 32	1.09	0.38	0.65	–
gamma-glutamyl-valine	–	84 ± 41	104 ± 70	0.81	0.04	0.35	–
dihydro-3-coumaric acid	–	840 ± 894	933 ± 968	0.90	0.48	0.73	–
pyrophosphate	–	846 ± 536	768 ± 438	1.10	0.48	0.74	–
lactic acid	–	84632 ± 39230	46361 ± 32362	1.83	0.00e+00	1.00e-03	–
valine	–	84670 ± 27049	78685 ± 25425	1.08	0.23	0.52	–
myo-inositol	–	8501 ± 6890	6925 ± 2280	1.23	0.18	0.47	–
N-methylalanine	–	8514 ± 3093	8728 ± 4253	0.98	0.94	0.98	–
sucrose	–	854 ± 4667	228 ± 364	3.75	0.59	0.86	–
trans-4-hydroxyproline	–	855 ± 498	977 ± 471	0.87	0.02	0.21	–
hippuric acid	–	8554 ± 5869	6470 ± 4863	1.32	0.10	0.50	–
valine	–	85730 ± 20658	93604 ± 18189	0.92	0.06	0.31	–
gamma-glutamyl-valine	–	86 ± 31	93 ± 28	0.92	0.16	0.50	–
1-monostearin	–	86 ± 74	89 ± 51	0.97	0.40	0.67	–
1-monoolein	–	868 ± 748	639 ± 473	1.36	0.20	0.50	–
beta-glycerolphosphate	–	87 ± 34	87 ± 28	1.00	0.94	0.97	–
sucrose	–	87 ± 62	223 ± 525	0.39	0.02	0.13	–
arabitol	–	87 ± 64	88 ± 39	0.98	0.21	0.49	–
cystine	–	8704 ± 2504	10376 ± 2341	0.84	1.00e-03	0.02	–
2-hydroxybutanoic acid	–	8718 ± 4691	7190 ± 4294	1.21	0.08	0.26	–
linolenic acid	–	874 ± 510	1120 ± 862	0.78	0.11	0.32	–
p-cresol	–	878 ± 747	877 ± 480	1.00	0.48	0.78	–
aspartate	–	879 ± 837	739 ± 559	1.19	0.13	0.52	–
1-monostearin	–	88 ± 25	106 ± 85	0.83	0.35	0.63	–
lactic acid	–	88315 ± 76209	51391 ± 24335	1.72	0.02	0.19	–
glycolic acid	–	886 ± 233	987 ± 246	0.90	0.10	0.33	–
saccharic acid	–	89 ± 72	89 ± 59	1.00	0.53	0.76	–
citrulline	–	892 ± 388	999 ± 671	0.89	0.38	0.67	–
paracetamol	–	901 ± 2421	285 ± 741	3.16	0.22	0.59	–
3-aminoisobutyric acid	–	909 ± 3528	391 ± 206	2.33	0.95	0.97	–
N-acetylglycine	–	91 ± 48	100 ± 53	0.91	0.35	0.63	–
N-acetylglucosamine	–	911626 ± 100591	935027 ± 104807	0.98	0.36	0.63	–
pseudo uridine	–	912 ± 534	937 ± 250	0.97	0.18	0.43	–
glutamic acid	–	9148 ± 4508	6083 ± 1891	1.50	0.00e+00	0.04	–
benzylalcohol	–	918 ± 794	787 ± 433	1.17	0.94	0.98	–
2-aminoadipic acid	–	92 ± 52	98 ± 50	0.94	0.76	0.90	–
adenosine-5-phosphate	–	92 ± 68	112 ± 137	0.82	0.34	0.64	–
hippuric acid	–	9219 ± 7597	9261 ± 7425	1.00	0.96	0.98	–
linoleic acid	–	927 ± 409	958 ± 498	0.97	0.91	0.96	–
indole-3-acetate	–	929 ± 669	937 ± 362	0.99	0.17	0.51	–
aconitic acid	–	93 ± 69	95 ± 58	0.97	0.85	0.94	–
mannitol	–	9313 ± 14442	7955 ± 5567	1.17	0.58	0.86	–
creatinine	–	9388 ± 8914	9072 ± 4845	1.04	0.51	0.74	–
2-aminoadipic acid	–	94 ± 40	83 ± 32	1.14	0.30	0.69	–
trans-4-hydroxyproline	–	942 ± 901	915 ± 533	1.03	0.96	0.99	–
aminomalonic acid	–	951 ± 345	829 ± 381	1.15	0.08	0.38	–
aminomalonic acid	–	957 ± 423	1062 ± 408	0.90	0.09	0.28	–
2-hydroxyvaleric acid	–	958 ± 607	943 ± 285	1.02	0.33	0.65	–
histidine	–	9588 ± 3206	9696 ± 3829	0.99	0.72	0.87	–
pimelic acid	–	96 ± 101	68 ± 36	1.42	0.27	0.56	–
acetophenone	–	963 ± 914	916 ± 755	1.05	0.70	0.89	–
oxalic acid	–	9716 ± 4264	21206 ± 44939	0.46	1.00e-03	0.09	–
citric acid	–	9722 ± 3701	10293 ± 2808	0.95	0.15	0.50	–
erythritol	–	974 ± 1350	666 ± 249	1.46	0.83	0.94	–
conduritol-beta-epoxide	–	974 ± 2242	676 ± 654	1.44	0.71	0.91	–
3-hydroxybutanoic acid	–	9752 ± 10721	7082 ± 9138	1.38	0.11	0.35	–
methionine	–	976 ± 445	1093 ± 461	0.89	0.18	0.44	–
acetophenone	–	980 ± 398	1089 ± 312	0.90	0.08	0.32	–
behenic acid	–	99 ± 51	119 ± 68	0.83	0.34	0.63	–
2-oxogluconic acid	–	99 ± 59	129 ± 114	0.77	0.21	0.54	–
glycerol	–	9952 ± 4971	10999 ± 7000	0.91	0.35	0.63	–
ethanolamine	–	999 ± 898	660 ± 404	1.51	0.02	0.11	–
pipecolic acid	–	999 ± 988	1076 ± 1199	0.93	0.99	0.99	–
1-monoolein	–	–	–	–	–	–	–
1-monoolein	–	–	–	–	–	–	–
2-aminoadipic acid	–	–	–	–	–	–	–
2-aminoadipic acid	–	–	–	–	–	–	–
2-oxogluconic acid	–	–	–	–	–	–	–
2-oxogluconic acid	–	–	–	–	–	–	–
4-hydroxyphenylacetic acid	–	–	–	–	–	–	–
4-hydroxyphenylacetic acid	–	–	–	–	–	–	–
5-aminovaleric acid lactame	–	–	–	–	–	–	–
5-aminovaleric acid lactame	–	–	–	–	–	–	–
6-deoxyglucitol	–	–	–	–	–	–	–
6-deoxyglucitol	–	–	–	–	–	–	–
allantoic acid	–	–	–	–	–	–	–
allantoic acid	–	–	–	–	–	–	–
beta-glycerolphosphate	–	–	–	–	–	–	–
beta-glycerolphosphate	–	–	–	–	–	–	–
beta-mannosylglycerate	–	–	–	–	–	–	–
beta-mannosylglycerate	–	–	–	–	–	–	–
beta-sitosterol	–	–	–	–	–	–	–
beta-sitosterol	–	–	–	–	–	–	–
butane-2,3-diol	–	–	–	–	–	–	–
butane-2,3-diol	–	–	–	–	–	–	–
cellobiotol	–	–	–	–	–	–	–
cellobiotol	–	–	–	–	–	–	–
cyano-l-alanine	–	–	–	–	–	–	–
cyano-l-alanine	–	–	–	–	–	–	–
cytidine-5-diphosphate	–	–	–	–	–	–	–
cytidine-5-diphosphate	–	–	–	–	–	–	–
deoxytetronic acid	–	–	–	–	–	–	–
deoxytetronic acid	–	–	–	–	–	–	–
deoxythreittol	–	–	–	–	–	–	–
deoxythreittol	–	–	–	–	–	–	–
dodecanol	–	–	–	–	–	–	–
dodecanol	–	–	–	–	–	–	–
erythrose	–	–	–	–	–	–	–
erythrose	–	–	–	–	–	–	–
galactonic acid	–	–	–	–	–	–	–
galactonic acid	–	–	–	–	–	–	–
galactose-6-phosphate	–	–	–	–	–	–	–
galactose-6-phosphate	–	–	–	–	–	–	–
gamma-glutamyl-valine	–	–	–	–	–	–	–
gamma-glutamyl-valine	–	–	–	–	–	–	–
glyoxalurea	–	–	–	–	–	–	–
glyoxalurea	–	–	–	–	–	–	–
guanosine	–	–	–	–	–	–	–
guanosine	–	–	–	–	–	–	–
hypoxanthine	–	–	–	–	–	–	–
hypoxanthine	–	–	–	–	–	–	–
inosine 5'-monophosphate	–	–	–	–	–	–	–
inosine 5'-monophosphate	–	–	–	–	–	–	–
isolinoleic acid	–	–	–	–	–	–	–
isolinoleic acid	–	–	–	–	–	–	–
lathosterol	–	–	–	–	–	–	–
lathosterol	–	–	–	–	–	–	–
levanbiose	–	–	–	–	–	–	–
levanbiose	–	–	–	–	–	–	–
lyxose	–	–	–	–	–	–	–
lyxose	–	–	–	–	–	–	–
malonic acid	–	–	–	–	–	–	–
malonic acid	–	–	–	–	–	–	–
N-acetylglucosamine	–	–	–	–	–	–	–
N-acetylglucosamine	–	–	–	–	–	–	–
N-acetylmannosamine	–	–	–	–	–	–	–
N-acetylmannosamine	–	–	–	–	–	–	–
octadecanol	–	–	–	–	–	–	–
octadecanol	–	–	–	–	–	–	–
p-cresol	–	–	–	–	–	–	–
p-cresol	–	–	–	–	–	–	–
phenylacetic acid	–	–	–	–	–	–	–
phenylacetic acid	–	–	–	–	–	–	–
phosphoethanolamine	–	–	–	–	–	–	–
phosphoethanolamine	–	–	–	–	–	–	–
pimelic acid	–	–	–	–	–	–	–
pimelic acid	–	–	–	–	–	–	–
ribitol	–	–	–	–	–	–	–
ribitol	–	–	–	–	–	–	–
ribose	–	–	–	–	–	–	–
ribose	–	–	–	–	–	–	–
salicylaldehyde	–	–	–	–	–	–	–
salicylaldehyde	–	–	–	–	–	–	–
sorbitol	–	–	–	–	–	–	–
sorbitol	–	–	–	–	–	–	–
stigmasterol	–	–	–	–	–	–	–
stigmasterol	–	–	–	–	–	–	–
threose	–	–	–	–	–	–	–
threose	–	–	–	–	–	–	–
trihydroxypyrazine	–	–	–	–	–	–	–
trihydroxypyrazine	–	–	–	–	–	–	–

Metabolite	Author-emphasized biomarkers	Cutoff value	AUROC (95%CI)	Sensitivity (%)	Specificity (%)	Accuracy (%)
azelaic acid	–	–	–	–	–	–
inosine 5'-monophosphate	–	–	–	–	–	–
threonic acid	–	–	–	–	–	–
arachidic acid	–	–	–	–	–	–
lactic acid	–	–	–	–	–	–
rhamnose	–	–	–	–	–	–
4-hydroxyphenylacetic acid	–	–	–	–	–	–
3-phosphoglycerate	V	–	maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline=0.699 (0.583, 0.815) maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.670 (0.552, 0.789)	30.2 maltose+maltotriose+cystine+3-Phosphoglycerate=61.6	72.1 maltose+maltotriose+cystine+3-Phosphoglycerate=76.7	51.2 maltose+maltotriose+cystine+3-Phosphoglycerate=69.2
saccharic acid	–	–	–	–	–	–
citric acid	–	–	–	–	–	–
beta-alanine	–	–	–	–	–	–
stearic acid	–	–	–	–	–	–
arachidic acid	–	–	–	–	–	–
beta-sitosterol	–	–	–	–	–	–
xylose	V	–	Bin_225393+aspartate+xylose+glutamate=0.820 (0.729, 0.911) Bin_225393+aspartate+xylose=0.806 (0.711, 0.901)	76.7 Bin_225393+aspartate+xylose=74.4	23.3 Bin_225393+aspartate+xylose=53.5	50.0 Bin_225393+aspartate+xylose=67.4
indole-3-acetate	–	–	–	–	–	–
3-phosphoglycerate	–	–	–	–	–	–
kynurenine	–	–	–	–	–	–
5-hydroxynorvaline	–	–	–	–	–	–
nicotinic acid	–	–	–	–	–	–
citric acid	–	–	–	–	–	–
rhamnose	–	–	–	–	–	–
myristic acid	–	–	–	–	–	–
glycine	–	–	–	–	–	–
cyano-l-alanine	–	–	–	–	–	–
methylhexadecanoic acid	–	–	–	–	–	–
glycine	–	–	–	–	–	–
oxalic acid	–	–	–	–	–	–
1,5-anhydroglucitol	–	–	–	–	–	–
threonine	–	–	–	–	–	–
uridine	–	–	–	–	–	–
phenylalanine	–	–	–	–	–	–
2-hydroxyglutaric acid	–	–	–	–	–	–
glutamic acid	–	–	–	–	–	–
isothreonic acid	–	–	–	–	–	–
uridine	–	–	–	–	–	–
cyano-l-alanine	–	–	–	–	–	–
4-hydroxyphenylacetic acid	–	–	–	–	–	–
aconitic acid	–	–	–	–	–	–
hydroxylamine	–	–	–	–	–	–
1,5-anhydroglucitol	–	–	–	–	–	–
capric acid	–	–	–	–	–	–
trihydroxypyrazine	–	–	–	–	–	–
beta-sitosterol	–	–	–	–	–	–
myristic acid	–	–	–	–	–	–
ethanolamine	–	–	–	–	–	–
uridine	–	–	–	–	–	–
1-monopalmitin	–	–	–	–	–	–
3-hydroxybutanoic acid	–	–	–	–	–	–
glutaric acid	–	–	–	–	–	–
levanbiose	–	–	–	–	–	–
deoxytetronic acid	–	–	–	–	–	–
maleimide	–	–	–	–	–	–
hydroxylamine	–	–	–	–	–	–
1-monostearin	–	–	–	–	–	–
threonic acid	–	–	–	–	–	–
1,5-anhydroglucitol	–	–	–	–	–	–
6-deoxyglucitol	–	–	–	–	–	–
pipecolic acid	–	–	–	–	–	–
cysteine	–	–	–	–	–	–
linoleic acid	–	–	–	–	–	–
uric acid	–	–	–	–	–	–
linolenic acid	–	–	–	–	–	–
myristic acid	–	–	–	–	–	–
lyxose	–	–	–	–	–	–
alanine	–	–	–	–	–	–
saccharic acid	–	–	–	–	–	–
aminomalonic acid	–	–	–	–	–	–
capric acid	–	–	–	–	–	–
palmitic acid	–	–	–	–	–	–
linoleic acid	–	–	–	–	–	–
deoxythreittol	–	–	–	–	–	–
caprylic acid	–	–	–	–	–	–
pseudo uridine	–	–	–	–	–	–
2,3-dihydroxybutanoic acid	–	–	–	–	–	–
ornithine	–	–	–	–	–	–
linolenic acid	–	–	–	–	–	–
2-deoxytetronic acid	–	–	–	–	–	–
paracetamol	–	–	–	–	–	–
6-deoxyglucitol	–	–	–	–	–	–
2-hydroxybutanoic acid	–	–	–	–	–	–
cytidine-5-diphosphate	–	–	–	–	–	–
maltotriose	–	–	–	–	–	–
phenylacetic acid	–	–	–	–	–	–
rhamnose	–	–	–	–	–	–
glutaric acid	–	–	–	–	–	–
maltotriose	V	–	maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline=0.699 (0.583, 0.815) maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.670 (0.552, 0.789)	79.1 maltose+maltotriose=67.4	48.8 maltose+maltotriose=59.3	64 maltose+maltotriose=63.4
2,3-dihydroxybutanoic acid	–	–	–	–	–	–
benzoic acid	–	–	–	–	–	–
shikimic acid	–	–	–	–	–	–
oxalic acid	–	–	–	–	–	–
maltotriose	–	–	–	–	–	–
glycerol-alpha-phosphate	–	–	–	–	–	–
butane-2,3-diol	–	–	–	–	–	–
aminomalonic acid	–	–	–	–	–	–
cysteine	–	–	–	–	–	–
N-acetylmannosamine	–	–	–	–	–	–
uridine	–	–	–	–	–	–
N-acetylglycine	–	–	–	–	–	–
palmitic acid	–	–	–	–	–	–
2,3-dihydroxybutanoic acid	–	–	–	–	–	–
salicylaldehyde	–	–	–	–	–	–
pseudo uridine	–	–	–	–	–	–
xylitol	–	–	–	–	–	–
salicylaldehyde	–	–	–	–	–	–
1-monopalmitin	–	–	–	–	–	–
3-hydroxybutanoic acid	–	–	–	–	–	–
gluconic acid	–	–	–	–	–	–
isolinoleic acid	–	–	–	–	–	–
tryptophan	V	–	maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.670 (0.552, 0.789)	39.5 maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan=60.5	65.1 maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan=93.0	52.3 maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan=76.7
glyceric acid	–	–	–	–	–	–
aconitic acid	–	–	–	–	–	–
lauric acid	–	–	–	–	–	–
xanthine	–	–	–	–	–	–
lactamide	–	–	–	–	–	–
pseudo uridine	–	–	–	–	–	–
capric acid	–	–	–	–	–	–
methylhexadecanoic acid	–	–	–	–	–	–
lysine	–	–	–	–	–	–
N-acetylmannosamine	–	–	–	–	–	–
aconitic acid	–	–	–	–	–	–
1-monopalmitin	–	–	–	–	–	–
shikimic acid	–	–	–	–	–	–
serine	–	–	–	–	–	–
glyceric acid	–	–	–	–	–	–
lyxose	–	–	–	–	–	–
arabitol	–	–	–	–	–	–
asparagine	–	–	–	–	–	–
tocopherol alpha	–	–	–	–	–	–
deoxytetronic acid	–	–	–	–	–	–
octadecanol	–	–	–	–	–	–
uric acid	–	–	–	–	–	–
glucose	–	–	–	–	–	–
phenylalanine	–	–	–	–	–	–
alanine	–	–	–	–	–	–
arabitol	–	–	–	–	–	–
methioninesulfoxide	–	–	–	–	–	–
glycerol	–	–	–	–	–	–
beta-glycerolphosphate	–	–	–	–	–	–
palmitic acid	–	–	–	–	–	–
fructose	–	–	–	–	–	–
urea	–	–	–	–	–	–
alanine	–	–	–	–	–	–
isolinoleic acid	–	–	–	–	–	–
phenylalanine	–	–	–	–	–	–
serine	–	–	–	–	–	–
lactic acid	–	–	–	–	–	–
pyruvic acid	–	–	–	–	–	–
octadecanol	–	–	–	–	–	–
tocopherol alpha	–	–	–	–	–	–
inosine	–	–	–	–	–	–
cellobiotol	–	–	–	–	–	–
malic acid	–	–	–	–	–	–
taurine	–	–	–	–	–	–
citric acid	–	–	–	–	–	–
tagatose	–	–	–	–	–	–
erythrose	–	–	–	–	–	–
2-hydroxybutanoic acid	–	–	–	–	–	–
ethanolamine	–	–	–	–	–	–
cysteine	–	–	–	–	–	–
3-aminoisobutyric acid	–	–	–	–	–	–
2-hydroxybutanoic acid	–	–	–	–	–	–
3-phosphoglycerate	–	–	–	–	–	–
glucose	–	–	–	–	–	–
uric acid	–	–	–	–	–	–
arabitol	–	–	–	–	–	–
xanthine	–	–	–	–	–	–
kynurenine	–	–	–	–	–	–
tyrosine	–	–	–	–	–	–
methylhexadecanoic acid	–	–	–	–	–	–
palmitoleic acid	–	–	–	–	–	–
hypoxanthine	–	–	–	–	–	–
ethanolamine	–	–	–	–	–	–
glycerol	–	–	–	–	–	–
isoleucine	–	–	–	–	–	–
threonine	–	–	–	–	–	–
threose	–	–	–	–	–	–
fructose	–	–	–	–	–	–
fructose	–	–	–	–	–	–
2-deoxytetronic acid	–	–	–	–	–	–
levanbiose	–	–	–	–	–	–
behenic acid	–	–	–	–	–	–
tryptophan	V	–	maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.883 (0.812, 0.955)	–	–	50.6 maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan=77.1
taurine	–	–	–	–	–	–
alpha ketoglutaric acid	–	–	–	–	–	–
benzylalcohol	–	–	–	–	–	–
methylhexadecanoic acid	–	–	–	–	–	–
glycerol	–	–	–	–	–	–
5-methoxytryptamine	–	–	–	–	–	–
fumaric acid	–	–	–	–	–	–
shikimic acid	–	–	–	–	–	–
linoleic acid	–	–	–	–	–	–
2-hydroxyvaleric acid	–	–	–	–	–	–
deoxythreittol	–	–	–	–	–	–
arachidic acid	–	–	–	–	–	–
maltose	V	–	0.617 (0.496, 0.738) maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline=0.699 (0.583, 0.815) maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.670 (0.552, 0.789)	55.8	69.8	62.8
glutaric acid	–	–	–	–	–	–
inosine	–	–	–	–	–	–
urea	–	–	–	–	–	–
2-deoxytetronic acid	–	–	–	–	–	–
arachidic acid	–	–	–	–	–	–
p-cresol	–	–	–	–	–	–
4-hydroxyproline	–	–	–	–	–	–
linolenic acid	–	–	–	–	–	–
cytidine-5-diphosphate	–	–	–	–	–	–
inulobiose	–	–	–	–	–	–
maleimide	–	–	–	–	–	–
glycerol-3-galactoside	–	–	–	–	–	–
cysteine-glycine	–	–	–	–	–	–
beta-mannosylglycerate	–	–	–	–	–	–
phosphoethanolamine	–	–	–	–	–	–
tocopherol alpha	–	–	–	–	–	–
threitol	–	–	–	–	–	–
threonic acid	–	–	–	–	–	–
urea	–	–	–	–	–	–
ornithine	–	–	–	–	–	–
hydroxylamine	–	–	–	–	–	–
N-acetylglycine	–	–	–	–	–	–
threonine	–	–	–	–	–	–
threonine	–	–	–	–	–	–
2-ketoisocaproic acid	–	–	–	–	–	–
2-ketoisocaproic acid	–	–	–	–	–	–
gluconic acid	–	–	–	–	–	–
5-hydroxynorvaline	–	–	–	–	–	–
methionine	–	–	–	–	–	–
palmitic acid	–	–	–	–	–	–
methionine	–	–	–	–	–	–
N-acetylglycine	–	–	–	–	–	–
paracetamol	–	–	–	–	–	–
asparagine	–	–	–	–	–	–
glyceric acid	–	–	–	–	–	–
xylose	V	–	Bin_225393+aspartate+xylose+glutamate=0.874 (0.800, 0.947) Bin_225393+aspartate+xylose=0.864 (0.787, 0.942)	–	–	53.8 Bin_225393+aspartate+xylose=68.8
gluconic acid	–	–	–	–	–	–
pyrophosphate	V	–	0.744 (0.637, 0.852) maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.883 (0.812, 0.955)	–	–	66.3 maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate=77.1
arabinose	–	–	–	–	–	–
lysine	–	–	–	–	–	–
oxalic acid	–	–	–	–	–	–
quinic acid	–	–	–	–	–	–
uric acid	–	–	–	–	–	–
pelargonic acid	–	–	–	–	–	–
cysteine-glycine	–	–	–	–	–	–
arachidonic acid	–	–	–	–	–	–
lauric acid	–	–	–	–	–	–
behenic acid	–	–	–	–	–	–
isocitric acid	–	–	–	–	–	–
2-hydroxyvaleric acid	–	–	–	–	–	–
urea	–	–	–	–	–	–
xylitol	–	–	–	–	–	–
kynurenine	–	–	–	–	–	–
5-hydroxynorvaline	–	–	–	–	–	–
alpha ketoglutaric acid	–	–	–	–	–	–
leucine	–	–	–	–	–	–
cysteine-glycine	–	–	–	–	–	–
5-hydroxynorvaline	–	–	–	–	–	–
benzoic acid	–	–	–	–	–	–
dihydro-3-coumaric acid	–	–	–	–	–	–
galactonic acid	–	–	–	–	–	–
serine	–	–	–	–	–	–
galactonic acid	–	–	–	–	–	–
glyoxalurea	–	–	–	–	–	–
phenylethylamine	–	–	–	–	–	–
5-methoxytryptamine	–	–	–	–	–	–
beta-alanine	–	–	–	–	–	–
N-acetylglutamate	–	–	–	–	–	–
malic acid	–	–	–	–	–	–
lactamide	–	–	–	–	–	–
palmitoleic acid	–	–	–	–	–	–
succinic acid	–	–	–	–	–	–
glutamine	–	–	–	–	–	–
methionine	–	–	–	–	–	–
maleimide	–	–	–	–	–	–
gluconic acid	–	–	–	–	–	–
methanolphosphate	–	–	–	–	–	–
dodecanol	–	–	–	–	–	–
oleic acid	–	–	–	–	–	–
tyrosine	–	–	–	–	–	–
pyruvic acid	–	–	–	–	–	–
succinic acid	–	–	–	–	–	–
4-hydroxyproline	–	–	–	–	–	–
adenosine-5-phosphate	V	–	maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.670 (0.552, 0.789)	67.4 maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=64.0	76.7 maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=90.7	72.1 maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=77.3
fumaric acid	–	–	–	–	–	–
adipic acid	–	–	–	–	–	–
5-aminovaleric acid lactame	–	–	–	–	–	–
glyceric acid	–	–	–	–	–	–
malic acid	–	–	–	–	–	–
dodecanol	–	–	–	–	–	–
arabinose	–	–	–	–	–	–
parabanic acid	–	–	–	–	–	–
cysteine-glycine	–	–	–	–	–	–
5-aminovaleric acid lactame	–	–	–	–	–	–
3-phosphoglycerate	V	–	maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline=0.880 (0.805, 0.954) maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.883 (0.812, 0.955)	–	–	69.9 maltose+maltotriose+cystine+3-Phosphoglycerate=76.5
beta-alanine	–	–	–	–	–	–
isocitric acid	–	–	–	–	–	–
beta-mannosylglycerate	–	–	–	–	–	–
cellobiotol	V	–	–	–	–	71.1
tocopherol alpha	–	–	–	–	–	–
sucrose	–	–	–	–	–	–
levoglucosan	–	–	–	–	–	–
lignoceric acid	–	–	–	–	–	–
arabinose	–	–	–	–	–	–
isoleucine	–	–	–	–	–	–
saccharic acid	–	–	–	–	–	–
N-acetylglucosamine	–	–	–	–	–	–
proline	–	–	–	–	–	–
lignoceric acid	–	–	–	–	–	–
xylose	–	–	–	–	–	–
benzoic acid	–	–	–	–	–	–
creatinine	–	–	–	–	–	–
benzylalcohol	–	–	–	–	–	–
benzoic acid	–	–	–	–	–	–
phosphoethanolamine	–	–	–	–	–	–
methanolphosphate	–	–	–	–	–	–
palmitoleic acid	–	–	–	–	–	–
histidine	–	–	–	–	–	–
adipic acid	–	–	–	–	–	–
pipecolic acid	–	–	–	–	–	–
lysine	–	–	–	–	–	–
5-methoxytryptamine	–	–	–	–	–	–
tyrosine	–	–	–	–	–	–
tyrosine	–	–	–	–	–	–
isoleucine	–	–	–	–	–	–
methanolphosphate	–	–	–	–	–	–
ornithine	–	–	–	–	–	–
isoleucine	–	–	–	–	–	–
sucrose	–	–	–	–	–	–
tryptophan	–	–	–	–	–	–
cystine	V	–	maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline=0.880 (0.805, 0.954) maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.883 (0.812, 0.955)	–	–	66.3 maltose+maltotriose+cystine=75.9
tryptophan	–	–	–	–	–	–
maltose	–	–	–	–	–	–
2-hydroxyhippuric acid	–	–	–	–	–	–
pimelic acid	–	–	–	–	–	–
lysine	–	–	–	–	–	–
pyrophosphate	V	–	0.807 (0.710, 0.904) maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.670 (0.552, 0.789)	60.5 maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate=64.0	95.4 maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate=87.2	77.9 maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate=75.6
ornithine	–	–	–	–	–	–
butane-2,3-diol	–	–	–	–	–	–
hippuric acid	–	–	–	–	–	–
palmitoleic acid	–	–	–	–	–	–
fumaric acid	–	–	–	–	–	–
quinic acid	–	–	–	–	–	–
lactamide	–	–	–	–	–	–
fucose	–	–	–	–	–	–
threonic acid	–	–	–	–	–	–
indole-3-acetate	–	–	–	–	–	–
lactamide	–	–	–	–	–	–
threitol	–	–	–	–	–	–
lignoceric acid	–	–	–	–	–	–
4-hydroxyproline	–	–	–	–	–	–
glucuronic acid	–	–	–	–	–	–
malonic acid	–	–	–	–	–	–
inulobiose	–	–	–	–	–	–
heptadecanoic acid	–	–	–	–	–	–
2-ketoisocaproic acid	–	–	–	–	–	–
succinic acid	–	–	–	–	–	–
2-hydroxyglutaric acid	–	–	–	–	–	–
gamma-tocopherol	–	–	–	–	–	–
fumaric acid	–	–	–	–	–	–
threitol	–	–	–	–	–	–
salicylic acid	–	–	–	–	–	–
arabinose	–	–	–	–	–	–
parabanic acid	–	–	–	–	–	–
paracetamol	–	–	–	–	–	–
lignoceric acid	–	–	–	–	–	–
behenic acid	–	–	–	–	–	–
2-hydroxyglutaric acid	–	–	–	–	–	–
phenylethylamine	–	–	–	–	–	–
maltotriose	V	–	maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline=0.880 (0.805, 0.954) maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.883 (0.812, 0.955)	–	–	71.1 maltose+maltotriose=71.7
glycerol-alpha-phosphate	–	–	–	–	–	–
threitol	–	–	–	–	–	–
5-methoxytryptamine	–	–	–	–	–	–
N-acetylglutamate	–	–	–	–	–	–
nicotinic acid	–	–	–	–	–	–
parabanic acid	–	–	–	–	–	–
methioninesulfoxide	–	–	–	–	–	–
adenosine-5-phosphate	–	–	–	–	–	–
isocitric acid	–	–	–	–	–	–
3-aminoisobutyric acid	–	–	–	–	–	–
N-acetylglutamate	–	–	–	–	–	–
2-deoxyerythritol	–	–	–	–	–	–
citrulline	V	–	maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline=0.699 (0.583, 0.815) maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.670 (0.552, 0.789)	55.8 maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline=65.1	76.7 maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline=81.4	66.3
glycerol-3-galactoside	–	–	–	–	–	–
2-ketoisocaproic acid	–	–	–	–	–	–
4-hydroxyproline	–	–	–	–	–	–
conduritol-beta-epoxide	–	–	–	–	–	–
N-acetylglutamate	–	–	–	–	–	–
maltose	–	–	–	–	–	–
glycerol-3-galactoside	–	–	–	–	–	–
pipecolic acid	–	–	–	–	–	–
inulobiose	–	–	–	–	–	–
gamma-tocopherol	–	–	–	–	–	–
inulobiose	–	–	–	–	–	–
oleic acid	–	–	–	–	–	–
2-hydroxyvaleric acid	–	–	–	–	–	–
cystine	V	–	maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline=0.699 (0.583, 0.815) maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.670 (0.552, 0.789)	58.1 maltose+maltotriose+cystine=69.8	79.1 maltose+maltotriose+cystine=69.8	68.6 maltose+maltotriose+cystine=69.8
ribitol	–	–	–	–	–	–
inosine	–	–	–	–	–	–
N-methylalanine	–	–	–	–	–	–
oleic acid	–	–	–	–	–	–
asparagine	–	–	–	–	–	–
leucine	–	–	–	–	–	–
pelargonic acid	–	–	–	–	–	–
malonic acid	–	–	–	–	–	–
glutamine	–	–	–	–	–	–
beta-alanine	–	–	–	–	–	–
pyruvic acid	–	–	–	–	–	–
glutamic acid	–	–	–	–	–	–
ribitol	–	–	–	–	–	–
maleimide	–	–	–	–	–	–
aspartate	V	–	0.741 (0.633, 0.848) Bin_225393+aspartate+xylose+glutamate=0.874 (0.800, 0.947) Bin_225393+aspartate+xylose=0.864 (0.787, 0.942)	–	–	63.8 Bin_225393+aspartate=68.1
salicylic acid	–	–	–	–	–	–
oleic acid	–	–	–	–	–	–
valine	–	–	–	–	–	–
conduritol-beta-epoxide	–	–	–	–	–	–
proline	–	–	–	–	–	–
pyruvic acid	–	–	–	–	–	–
xylitol	–	–	–	–	–	–
heptadecanoic acid	–	–	–	–	–	–
1-monoolein	–	–	–	–	–	–
cholesterol	–	–	–	–	–	–
fructose	–	–	–	–	–	–
heptadecanoic acid	–	–	–	–	–	–
glyoxalurea	–	–	–	–	–	–
shikimic acid	–	–	–	–	–	–
malic acid	–	–	–	–	–	–
2,3,5-trihydroxypyrazine	–	–	–	–	–	–
tagatose	–	–	–	–	–	–
adenosine-5-phosphate	V	–	maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.883 (0.812, 0.955)	–	–	68.7 maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=75.3
glutamine	–	–	–	–	–	–
sorbitol	–	–	–	–	–	–
2-hydroxyhippuric acid	–	–	–	–	–	–
alpha ketoglutaric acid	–	–	–	–	–	–
lauric acid	–	–	–	–	–	–
oxoproline	–	–	–	–	–	–
ribose	–	–	–	–	–	–
myo-inositol	–	–	–	–	–	–
tagatose	–	–	–	–	–	–
hippuric acid	–	–	–	–	–	–
oxoproline	–	–	–	–	–	–
2-deoxyerythritol	–	–	–	–	–	–
glycerol-alpha-phosphate	–	–	–	–	–	–
taurine	–	–	–	–	–	–
naproxen	–	–	–	–	–	–
benzylalcohol	–	–	–	–	–	–
levoglucosan	–	–	–	–	–	–
salicylic acid	–	–	–	–	–	–
glutamine	–	–	–	–	–	–
glycine	–	–	–	–	–	–
citrulline	V	–	maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline=0.880 (0.805, 0.954) maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.883 (0.812, 0.955)	–	–	67.5 maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline=79.5
methanolphosphate	–	–	–	–	–	–
leucine	–	–	–	–	–	–
aspartate	V	–	0.855 (0.771, 0.939) Bin_225393+aspartate+xylose+glutamate=0.820 (0.729, 0.911) Bin_225393+aspartate+xylose=0.806 (0.711, 0.901)	67.4 Bin_225393+aspartate=70.9	95.4 Bin_225393+aspartate=74.4	68.1 Bin_225393+aspartate=72.2
lauric acid	–	–	–	–	–	–
heptadecanoic acid	–	–	–	–	–	–
adipic acid	–	–	–	–	–	–
phenylethylamine	–	–	–	–	–	–
3-aminoisobutyric acid	–	–	–	–	–	–
hypoxanthine	–	–	–	–	–	–
gamma-tocopherol	–	–	–	–	–	–
asparagine	–	–	–	–	–	–
levoglucosan	–	–	–	–	–	–
glycerol-3-galactoside	–	–	–	–	–	–
2-deoxyerythritol	–	–	–	–	–	–
naproxen	–	–	–	–	–	–
aspartate	–	–	–	–	–	–
glycolic acid	–	–	–	–	–	–
2-hydroxyhippuric acid	–	–	–	–	–	–
leucine	–	–	–	–	–	–
indole-3-acetate	–	–	–	–	–	–
kynurenine	–	–	–	–	–	–
azelaic acid	–	–	–	–	–	–
levoglucosan	–	–	–	–	–	–
hydroxylamine	–	–	–	–	–	–
histidine	–	–	–	–	–	–
isocitric acid	–	–	–	–	–	–
xylitol	–	–	–	–	–	–
2,3,5-trihydroxypyrazine	–	–	–	–	–	–
azelaic acid	–	–	–	–	–	–
cholesterol	–	–	–	–	–	–
conduritol-beta-epoxide	–	–	–	–	–	–
sorbitol	–	–	–	–	–	–
indole-3-acetate	–	–	–	–	–	–
mannitol	–	–	–	–	–	–
serine	–	–	–	–	–	–
creatinine	–	–	–	–	–	–
naproxen	–	–	–	–	–	–
glucose	–	–	–	–	–	–
xylose	–	–	–	–	–	–
2-hydroxyglutaric acid	–	–	–	–	–	–
3-hydroxybutanoic acid	–	–	–	–	–	–
gamma-tocopherol	–	–	–	–	–	–
dihydro-3-coumaric acid	–	–	–	–	–	–
salicylic acid	–	–	–	–	–	–
succinic acid	–	–	–	–	–	–
cholesterol	–	–	–	–	–	–
arachidonic acid	–	–	–	–	–	–
indole-3-acetate	–	–	–	–	–	–
tagatose	–	–	–	–	–	–
xanthine	–	–	–	–	–	–
guanosine	–	–	–	–	–	–
phenylethylamine	–	–	–	–	–	–
quinic acid	–	–	–	–	–	–
galactose-6-phosphate	–	–	–	–	–	–
caprylic acid	–	–	–	–	–	–
isothreonic acid	–	–	–	–	–	–
pelargonic acid	–	–	–	–	–	–
indole-3-acetate	–	–	–	–	–	–
fucose	–	–	–	–	–	–
fucose	–	–	–	–	–	–
oxoproline	–	–	–	–	–	–
azelaic acid	–	–	–	–	–	–
isothreonic acid	–	–	–	–	–	–
trans-4-hydroxyproline	–	–	–	–	–	–
quinic acid	–	–	–	–	–	–
inosine	–	–	–	–	–	–
histidine	–	–	–	–	–	–
2-deoxyerythritol	–	–	–	–	–	–
glycolic acid	–	–	–	–	–	–
erythritol	–	–	–	–	–	–
glutaric acid	–	–	–	–	–	–
1-monostearin	–	–	–	–	–	–
cystine	–	–	–	–	–	–
taurine	–	–	–	–	–	–
glycolic acid	–	–	–	–	–	–
galactose-6-phosphate	–	–	–	–	–	–
isothreonic acid	–	–	–	–	–	–
adipic acid	–	–	–	–	–	–
dihydro-3-coumaric acid	–	–	–	–	–	–
inosine 5'-monophosphate	–	–	–	–	–	–
caprylic acid	–	–	–	–	–	–
1-monopalmitin	–	–	–	–	–	–
phenylacetic acid	–	–	–	–	–	–
1,5-anhydroglucitol	–	–	–	–	–	–
stearic acid	–	–	–	–	–	–
nicotinic acid	–	–	–	–	–	–
erythrose	–	–	–	–	–	–
stigmasterol	–	–	–	–	–	–
trihydroxypyrazine	–	–	–	–	–	–
arachidonic acid	–	–	–	–	–	–
alanine	–	–	–	–	–	–
nicotinic acid	–	–	–	–	–	–
glucuronic acid	–	–	–	–	–	–
lathosterol	–	–	–	–	–	–
myristic acid	–	–	–	–	–	–
myo-inositol	–	–	–	–	–	–
parabanic acid	–	–	–	–	–	–
2,3,5-trihydroxypyrazine	–	–	–	–	–	–
glycerol-alpha-phosphate	–	–	–	–	–	–
maltose	V	–	0.741 (0.629, 0.853) maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline=0.880 (0.805, 0.954) maltose+maltotriose+cystine+3-Phosphoglycerate+citrulline+pyrophosphate+tryptophan+adenosine-5-Phosphate=0.883 (0.812, 0.955)	–	–	72.3
acetophenone	–	–	–	–	–	–
glutamic acid	–	–	–	–	–	–
mannitol	–	–	–	–	–	–
cysteine	–	–	–	–	–	–
fucose	–	–	–	–	–	–
pelargonic acid	–	–	–	–	–	–
allantoic acid	–	–	–	–	–	–
proline	–	–	–	–	–	–
phenylalanine	–	–	–	–	–	–
lathosterol	–	–	–	–	–	–
2-oxogluconic acid	–	–	–	–	–	–
myo-inositol	–	–	–	–	–	–
proline	–	–	–	–	–	–
citrulline	–	–	–	–	–	–
erythritol	–	–	–	–	–	–
allantoic acid	–	–	–	–	–	–
cholesterol	–	–	–	–	–	–
creatinine	–	–	–	–	–	–
trans-4-hydroxyproline	–	–	–	–	–	–
2,3,5-trihydroxypyrazine	–	–	–	–	–	–
rhamnose	–	–	–	–	–	–
methioninesulfoxide	–	–	–	–	–	–
2-deoxytetronic acid	–	–	–	–	–	–
valine	–	–	–	–	–	–
glucuronic acid	–	–	–	–	–	–
glucuronic acid	–	–	–	–	–	–
guanosine	–	–	–	–	–	–
N-methylalanine	–	–	–	–	–	–
pyrophosphate	–	–	–	–	–	–
capric acid	–	–	–	–	–	–
glycine	–	–	–	–	–	–
indole-3-acetate	–	–	–	–	–	–
2-hydroxyhippuric acid	–	–	–	–	–	–
stigmasterol	–	–	–	–	–	–
xanthine	–	–	–	–	–	–
naproxen	–	–	–	–	–	–
oxoproline	–	–	–	–	–	–
arachidonic acid	–	–	–	–	–	–
glucose	–	–	–	–	–	–
ribose	–	–	–	–	–	–
stearic acid	–	–	–	–	–	–
N-methylalanine	–	–	–	–	–	–
threose	–	–	–	–	–	–
alpha ketoglutaric acid	–	–	–	–	–	–
erythritol	–	–	–	–	–	–
mannitol	–	–	–	–	–	–
methioninesulfoxide	–	–	–	–	–	–
caprylic acid	–	–	–	–	–	–
acetophenone	–	–	–	–	–	–
stearic acid	–	–	–	–	–	–
2,3-dihydroxybutanoic acid	–	–	–	–	–	–
gamma-glutamyl-valine	–	–	–	–	–	–
dihydro-3-coumaric acid	–	–	–	–	–	–
pyrophosphate	–	–	–	–	–	–
lactic acid	–	–	–	–	–	–
valine	–	–	–	–	–	–
myo-inositol	–	–	–	–	–	–
N-methylalanine	–	–	–	–	–	–
sucrose	–	–	–	–	–	–
trans-4-hydroxyproline	–	–	–	–	–	–
hippuric acid	–	–	–	–	–	–
valine	–	–	–	–	–	–
gamma-glutamyl-valine	–	–	–	–	–	–
1-monostearin	–	–	–	–	–	–
1-monoolein	–	–	–	–	–	–
beta-glycerolphosphate	–	–	–	–	–	–
sucrose	–	–	–	–	–	–
arabitol	–	–	–	–	–	–
cystine	–	–	–	–	–	–
2-hydroxybutanoic acid	–	–	–	–	–	–
linolenic acid	–	–	–	–	–	–
p-cresol	–	–	–	–	–	–
aspartate	–	–	–	–	–	–
1-monostearin	–	–	–	–	–	–
lactic acid	–	–	–	–	–	–
glycolic acid	–	–	–	–	–	–
saccharic acid	–	–	–	–	–	–
citrulline	–	–	–	–	–	–
paracetamol	–	–	–	–	–	–
3-aminoisobutyric acid	–	–	–	–	–	–
N-acetylglycine	–	–	–	–	–	–
N-acetylglucosamine	–	–	–	–	–	–
pseudo uridine	–	–	–	–	–	–
glutamic acid	–	–	–	–	–	–
benzylalcohol	–	–	–	–	–	–
2-aminoadipic acid	–	–	–	–	–	–
adenosine-5-phosphate	–	–	–	–	–	–
hippuric acid	–	–	–	–	–	–
linoleic acid	–	–	–	–	–	–
indole-3-acetate	–	–	–	–	–	–
aconitic acid	–	–	–	–	–	–
mannitol	–	–	–	–	–	–
creatinine	–	–	–	–	–	–
2-aminoadipic acid	–	–	–	–	–	–
trans-4-hydroxyproline	–	–	–	–	–	–
aminomalonic acid	–	–	–	–	–	–
aminomalonic acid	–	–	–	–	–	–
2-hydroxyvaleric acid	–	–	–	–	–	–
histidine	–	–	–	–	–	–
pimelic acid	–	–	–	–	–	–
acetophenone	–	–	–	–	–	–
oxalic acid	–	–	–	–	–	–
citric acid	–	–	–	–	–	–
erythritol	–	–	–	–	–	–
conduritol-beta-epoxide	–	–	–	–	–	–
3-hydroxybutanoic acid	–	–	–	–	–	–
methionine	–	–	–	–	–	–
acetophenone	–	–	–	–	–	–
behenic acid	–	–	–	–	–	–
2-oxogluconic acid	–	–	–	–	–	–
glycerol	–	–	–	–	–	–
ethanolamine	–	–	–	–	–	–
pipecolic acid	–	–	–	–	–	–
1-monoolein	–	–	–	–	–	–
1-monoolein	–	–	–	–	–	–
2-aminoadipic acid	–	–	–	–	–	–
2-aminoadipic acid	–	–	–	–	–	–
2-oxogluconic acid	–	–	–	–	–	–
2-oxogluconic acid	–	–	–	–	–	–
4-hydroxyphenylacetic acid	–	–	–	–	–	–
4-hydroxyphenylacetic acid	–	–	–	–	–	–
5-aminovaleric acid lactame	–	–	–	–	–	–
5-aminovaleric acid lactame	–	–	–	–	–	–
6-deoxyglucitol	–	–	–	–	–	–
6-deoxyglucitol	–	–	–	–	–	–
allantoic acid	–	–	–	–	–	–
allantoic acid	–	–	–	–	–	–
beta-glycerolphosphate	–	–	–	–	–	–
beta-glycerolphosphate	–	–	–	–	–	–
beta-mannosylglycerate	–	–	–	–	–	–
beta-mannosylglycerate	–	–	–	–	–	–
beta-sitosterol	–	–	–	–	–	–
beta-sitosterol	–	–	–	–	–	–
butane-2,3-diol	–	–	–	–	–	–
butane-2,3-diol	–	–	–	–	–	–
cellobiotol	–	–	–	–	–	–
cellobiotol	–	–	–	–	–	–
cyano-l-alanine	–	–	–	–	–	–
cyano-l-alanine	–	–	–	–	–	–
cytidine-5-diphosphate	–	–	–	–	–	–
cytidine-5-diphosphate	–	–	–	–	–	–
deoxytetronic acid	–	–	–	–	–	–
deoxytetronic acid	–	–	–	–	–	–
deoxythreittol	–	–	–	–	–	–
deoxythreittol	–	–	–	–	–	–
dodecanol	–	–	–	–	–	–
dodecanol	–	–	–	–	–	–
erythrose	–	–	–	–	–	–
erythrose	–	–	–	–	–	–
galactonic acid	–	–	–	–	–	–
galactonic acid	–	–	–	–	–	–
galactose-6-phosphate	–	–	–	–	–	–
galactose-6-phosphate	–	–	–	–	–	–
gamma-glutamyl-valine	–	–	–	–	–	–
gamma-glutamyl-valine	–	–	–	–	–	–
glyoxalurea	–	–	–	–	–	–
glyoxalurea	–	–	–	–	–	–
guanosine	–	–	–	–	–	–
guanosine	–	–	–	–	–	–
hypoxanthine	–	–	–	–	–	–
hypoxanthine	–	–	–	–	–	–
inosine 5'-monophosphate	–	–	–	–	–	–
inosine 5'-monophosphate	–	–	–	–	–	–
isolinoleic acid	–	–	–	–	–	–
isolinoleic acid	–	–	–	–	–	–
lathosterol	–	–	–	–	–	–
lathosterol	–	–	–	–	–	–
levanbiose	–	–	–	–	–	–
levanbiose	–	–	–	–	–	–
lyxose	–	–	–	–	–	–
lyxose	–	–	–	–	–	–
malonic acid	–	–	–	–	–	–
malonic acid	–	–	–	–	–	–
N-acetylglucosamine	–	–	–	–	–	–
N-acetylglucosamine	–	–	–	–	–	–
N-acetylmannosamine	–	–	–	–	–	–
N-acetylmannosamine	–	–	–	–	–	–
octadecanol	–	–	–	–	–	–
octadecanol	–	–	–	–	–	–
p-cresol	–	–	–	–	–	–
p-cresol	–	–	–	–	–	–
phenylacetic acid	–	–	–	–	–	–
phenylacetic acid	–	–	–	–	–	–
phosphoethanolamine	–	–	–	–	–	–
phosphoethanolamine	–	–	–	–	–	–
pimelic acid	–	–	–	–	–	–
pimelic acid	–	–	–	–	–	–
ribitol	–	–	–	–	–	–
ribitol	–	–	–	–	–	–
ribose	–	–	–	–	–	–
ribose	–	–	–	–	–	–
salicylaldehyde	–	–	–	–	–	–
salicylaldehyde	–	–	–	–	–	–
sorbitol	–	–	–	–	–	–
sorbitol	–	–	–	–	–	–
stigmasterol	–	–	–	–	–	–
stigmasterol	–	–	–	–	–	–
threose	–	–	–	–	–	–
threose	–	–	–	–	–	–
trihydroxypyrazine	–	–	–	–	–	–
trihydroxypyrazine	–	–	–	–	–	–

Showing paper detailed information

Citation Information

Cancer Epidemiol Biomarkers Prev. 2015 Nov;24(11):1716-23. doi: 10.1158/1055-9965.EPI-15-0427. Epub 2015 Aug 17.

Investigation of metabolomic blood biomarkers for detection of adenocarcinoma lung cancer.

Fahrmann JF, Kim K, DeFelice BC, Taylor SL, Gandara DR, Yoneda KY, Cooke DT, Fiehn O, Kelly K, Miyamoto S.

Analytical methods

Sample information

Data processing and metabolite identification

Statistical analysis

Lung cancer-related metabolites identified in the paper

Paper graphical summary