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SeqIndex	HMDB_ID	Compound	LOQ	a||b||c	Intercept(High||Low)	Slope(High||Low)	rsq	adjrsq	Src	RT	RI	Note	Concentration_threshold(uM)
1	HMDB0000190	Lactic acid	4	NA||NA||NA	0.06574||-0.04	3.90190||4.1001	0.9898	0.9883	11-Mar-18	9.59	1069.24		400
2	HMDB0000023	3-hydroxyisobutyric	10	NA||NA||NA	0.3705||NA	10.3018||NA	0.996	0.995	6-Sep-17	9.58	1070.66		0
3	HMDB0000729	alpha-Hydroxylsobutyric acid	1	NA||NA||NA	0.0246||-0.0322	8.8323||8.9804	0.9998	0.9997	11-Mar-18	9.506	1072.87		90
4	HMDB0000115	Glycolic acid	6	NA||NA||NA	-0.0229||-0.0072	0.5271||0.3876	0.9907	0.9891	11-Mar-18	10	1083.25		220
5	HMDB0000019	2-oxoisovaleric	20	NA||NA||NA	-0.0079||-0.0056	0.3623||0.3268	0.9944	0.9916	11-Mar-18	11.23	1126.05		220
6	HMDB0000008	2-hydroxybutyric	10	NA||NA||NA	-0.0124||NA	0.7559||NA	1	1	16-Jun-17	11.72	1141.73		0
7	HMDB0000720	Levulinic acid (1TMS)	3	NA||NA||NA	0.0127||0.0083	0.3361||0.2966	0.9848	0.9817	11-Mar-18	11.62	1143.66		220
8	HMDB0001987	2-Hydroxy-2-methylbutyric acid	1	NA||NA||NA	-0.0647||-0.1663	9.2298||9.8859	0.9988	0.9986	11-Mar-18	11.8	1147.43		220
9	HMDB0000700	3-hydroxypropionic acid	3	NA||NA||NA	-0.04210||NA	1.39972||NA	0.9968	0.9962	11-Mar-18	12.17	1158.25		0
10	HMDB0001877	Valproic	3	NA||NA||NA	0.0176||-0.0005	0.27||0.4927	0.7751	0.7189	11-Mar-18	12.29	1161.36		220
11	HMDB0000357	3-hydroxybutyric acid	1	NA||NA||NA	-0.0219||-0.0255	1.1831||1.1974	0.9782	0.9751	11-Mar-18	12.69	1174.25		400
12	HMDB0000407	2-Hydroxyisovaleric Acid	20	NA||NA||NA	0.03942||-0.0129	13.64653||9.6026	0.9819	0.9774	11-Mar-18	12.82	1178.6		60
13	HMDB0000491	2-oxo-3-methylvaleric acid	20	NA||NA||NA	0.00274||-0.008	0.59218||0.7968	0.975	0.97	11-Mar-18	13.25	1191.92		90
14	HMDB0000354	3-hydroxy-2-methylbutyric	20	NA||NA||NA	-0.0152||0.0007	0.923||0.2404	0.992	0.991	21-Aug-17	13.75	1209.5		50
15	HMDB0000754	3-Hydroxyisovaleric acid	2	NA||NA||NA	-0.0057||0.0012	0.1377||0.0945	0.9814	0.9768	11-Mar-18	14.04	1220.13		400
16	HMDB0000202	Methylmalonic acid	3	NA||NA||NA	0.0088||-0.0022	1.0832||1.147	0.9995	0.9993	11-Mar-18	14.29	1230.24		450
17	HMDB0000396	2-ethyl-3-hydroxypropionic	10	NA||NA||NA	0.05768||-0.0035	2.29105||2.364	0.9933	0.9923	11-Mar-18	14.62	1244.02		70
18	HMDB0001870	Benzoic acid	35	NA||NA||NA	0.0656||-0.0139	2.7858||3.2407	0.9452	0.936	11-Mar-18	14.85	1252.33		450
19	HMDB0000317	2-hydroxy-3-methylvaleric	10	NA||NA||NA	0.20839||-0.0603	16.785||17.566	0.9943	0.9932	11-Mar-18	14.87	1253.06		90
20	HMDB0000622	Ethylmalonic acid	2	NA||NA||NA	0.05983||-0.0186	2.04189||5.5932	0.9977	0.9973	11-Mar-18	15.99	1293.71		180
21	HMDB0000176	Maleic	10	NA||NA||NA	0.00593||-0.0388	2.22041||2.4873	0.9961	0.9955	11-Mar-18	16.5	1316.17		180
22	HMDB0000254	Succinic acid	3	NA||NA||NA	-0.01351||-0.0321	2.57716||2.8154	0.9966	0.9961	11-Mar-18	16.77	1326.08		135
23	HMDB0001844	2-Methylsuccinic acid	6	NA||NA||NA	0.06052||0.0069	2.33219||1.9697	0.9934	0.9924	11-Mar-18	17	1337.82		70
24	HMDB0000139	Glyceric	1	NA||NA||NA	-0.04604||-0.0047	0.36059||0.2096	0.928	0.91	11-Mar-18	17.2	1347.95		400
25	HMDB0000300	Uracil	10	NA||NA||NA	-0.0295||-0.0389	2.1924||2.2267	0.9752	0.9716	11-Mar-18	17.33	1352.1		400
26	HMDB0001895	2-Hydroxybenzoic acid(salicylic acid)	30	NA||NA||NA	0.3252||-0.0085	6.6797||8.6444	0.8083	0.7604	11-Mar-18	17.4	1355.63		50
27	HMDB0000134	Fumaric Acid	20	NA||NA||NA	0.23291||-0.1441	11.57989||7.6123	0.9851	0.9826	11-Mar-18	17.54	1361.56		400
28	HMDB0000634	Methylmaleic acid (citraconic acid) 2TMS	7	NA||NA||NA	0.05||-0.0067	2.0172||2.1549	0.9933	0.992	11-Mar-18	17.62	1364.5		70
29	HMDB0000525	5-hydroxyhexanoic 2tms	3	NA||NA||NA	0.17291||-0.0062	1.15021||4.2143	0.7589	0.7187	11-Mar-18	17.73	1369.57		100
30	HMDB0000783	Propionylglycine	10	NA||NA||NA	-0.0063||-0.0084	0.8664||0.9889	0.9993	0.9991	11-Mar-18	17.78	1371.16		90
31	HMDB0002453	4-Deoxythreonate	4	NA||NA||NA	-0.0294||NA	1.2774||NA	0.997	0.997	6-Sep-17	17.771	1373.79		0
32	HMDB0000661	Glutaric acid	8	NA||NA||NA	-0.01059||-0.0092	3.63026||3.2773	0.9992	0.9991	11-Mar-18	18.79	1414.4		70
33	HMDB0000360	2,4-dihydroxybutanoic	2	NA||NA||NA	-0.0059||-0.0169	0.4711||0.4551	0.9581	0.9498	11-Mar-18	19.02	1431.01	10	230
34	HMDB0000752	3-methylglutaric	10	NA||NA||NA	0.1309||-0.0059	3.3858||3.5197	0.9893	0.9875	11-Mar-18	19.26	1436.39		70
35	HMDB0002441	3,3-dimethylglutaric	2	NA||NA||NA	0.1996||-0.0545	3.3511||6.0291	0.9891	0.9873	11-Mar-18	19.51	1449.29	10	200
36	HMDB0000808	Butyrylglycine	10	NA||NA||NA	-0.0837||-0.0083	3.7285||2.9446	0.9954	0.9945	11-Mar-18	19.61	1452.86		30
37	HMDB0000522	3-methylglutaconic acid	1	NA||NA||NA	-0.02069||-0.0032	0.97528||0.7269	0.9995	0.9994	11-Mar-18	19.64	1453.74		180
38	HMDB0000620	Glutaconic Acid	10	NA||NA||NA	0.1023||-0.0507	2.7963||4.4902	0.9939	0.9929	11-Mar-18	19.76	1462.02		180
39	HMDB0000426	2-methylmalic	2	NA||NA||NA	-0.44584||-0.2876	4.5887||3.4593	0.8967	0.8623	11-Mar-18	20.4	1489.77		400
40	HMDB0001123	2-amino-benzoic acid	10	NA||NA||NA	0.09509||-0.0039	4.73457||5.2578	0.9938	0.9929	11-Mar-18	20.48	1493.79		40
41	HMDB0000678	Isovalerylglycine	20	NA||NA||NA	0.0292||-0.0163	3.7273||4.4111	0.983	0.9796	11-Mar-18	20.55	1497.46		100
42	HMDB0000156	L-Malic acid	30	NA||NA||NA	-0.048||NA	1.1559||NA	0.9982	0.9978	11-Mar-18	20.75	1507.04		0
43	HMDB0000448	Adipic acid	38	NA||NA||NA	0.35428||0.0069	4.50941||6.4763	0.9852	0.9827	11-Mar-18	20.98	1520.29		450
44	HMDB0000267	Pyroglutamic acid	30	NA||NA||NA	0.0161||-0.0987	4.4474||4.9625	0.9949	0.9938	11-Mar-18	21.29	1535.02		800
45	HMDB0000555	3-Methyladipic acid	3	NA||NA||NA	0.1492||-0.0337	4.3773||8.3783	0.9839	0.9799	11-Mar-18	21.59	1550.51		90
46	HMDB0000930	(E)-Cinnamic acid	10	NA||NA||NA	-0.07460||NA	5.62020||NA	0.9951	0.9944	11-Mar-18	21.6	1551.15		0
47	HMDB0002432	Sumiki's acid	16	NA||NA||NA	0.3997||-0.0918	5.8175||10.754	0.9932	0.9918	11-Mar-18	21.86	1563.57		180
48	HMDB0000959	Tiglylglycine	10	NA||NA||NA	-0.0742||-0.0219	6.0724||2.666	0.9996	0.9995	11-Mar-18	22.22	1579.92		180
49	HMDB0000669	O-Hydroxyphenylacetic acid	1	NA||NA||NA	0.14749||-0.0339	4.1219||NA	0.9905	0.9891	11-Mar-18	22.22	1581.16		440
50	HMDB0000635	Succinylacetone	10	NA||NA||NA	-0.0095||-0.0074	0.68458||0.8967	0.9973	0.9969	11-Mar-18	22.23	1582.41		90
51	HMDB0000694	2-Hydroxyglutaric Acid	30	NA||NA||NA	0.1056||NA	2.3124||NA	0.967	0.956	16-Jun-17	22.49	1594.48		0
52	HMDB0000208	Oxoglutaric acid	2	NA||NA||NA	0.00966||-0.0221	1.3825||1.5296	0.9973	0.9968	11-Mar-18	22.55	1596.63		800
53	HMDB0000779	3-phenyllactic	10	NA||NA||NA	0.72189||-0.1519	9.54138||22.632	0.9678	0.9614	11-Mar-18	22.56	1598.16		178
54	HMDB0000857	Pimelic acid	13	NA||NA||NA	0.11130||-0.007	3.04628||3.9312	0.9841	0.9809	11-Mar-18	22.88	1615.19		60
55	HMDB0000355	3-Hydroxymethylglutaric acid	10	NA||NA||NA	-0.00221||-0.0081	0.09945||0.1126	0.9639	0.9549	11-Mar-18	22.872	1620.1		600
56	HMDB0000440	3-hydroxyphenylacetic	20	NA||NA||NA	0.1392||0.0239	4.5392||5.94	0.9905	0.9889	11-Mar-18	23	1620.44		220
57	HMDB0000500	p-Hydroxybenzoic acid	1	NA||NA||NA	0.24566||-0.0406	9.90468||13.161	0.9832	0.9804	11-Mar-18	23.31	1638.48		220
58	HMDB0000020	p-Hydroxyphenylacetic acid	30	NA||NA||NA	0.13822||NA	4.67431||NA	0.9963	0.9956	11-Mar-18	23.58	1653.56		0
59	HMDB0004812	2,5-furandicarboxylic	10	NA||NA||NA	0.09340||-0.0537	10.193||12.657	0.9963	0.9958	11-Mar-18	23.68	1659.66	10	90
60	HMDB0000439	2-Furoylglycine	1	NA||NA||NA	-0.04907||-0.0154	6.91169||6.4467	0.9989	0.9987	11-Mar-18	23.863	1667.43		220
61	HMDB0000225	2-oxoadipic	10	NA||NA||NA	0.06619||-0.0125	2.86176||2.6512	0.9899	0.9882	11-Mar-18	24.08	1680.16		60
62	HMDB0000321	2-hydroxyadipic	20	NA||NA||NA	-0.19579||-0.0166	4.29647||1.6922	0.9739	0.9702	11-Mar-18	24.29	1691.11		90
63	HMDB0000893	Suberic acid	1	NA||NA||NA	0.03170||-0.0106	3.92246||2.1584	0.9978	0.9974	11-Mar-18	24.65	1709.67		400
64	HMDB0000375	3-(3-Hydroxyphenyl)propanoic acid	20	NA||NA||NA	0.34428||-0.0272	8.59855||13.015	0.9854	0.9833	11-Mar-18	25.17	1741.5		30
65	HMDB0000232	Quinolinic acid	38	NA||NA||NA	-0.07374||-0.0264	1.38147||0.9347	0.9605	0.9539	11-Mar-18	25.28	1747.64		220
66	HMDB0000226	Orotic	3	NA||NA||NA	0.02077||-0.0059	0.19751||0.6474	0.9612	0.9515	11-Mar-18	25.63	1767.19		90
67	HMDB0000958	trans-Aconitic acid	1	NA||NA||NA	0.12692||-0.2297	4.19440||5.9256	0.9775	0.973	11-Mar-18	25.7	1768.98		400
68	HMDB0000484	Vanillic	10	NA||NA||NA	0.121||0.0047	7.1304||8.5615	0.994	0.993	16-Jun-17	25.83	1777.16		220
69	HMDB0002285	2-Indolecarboxylic acid	10	NA||NA||NA	0.43008||-0.1478	9.99248||27.544	0.942	0.9304	11-Mar-18	25.84	1778.3		35
70	HMDB0000118	Homovanillic acid	2	NA||NA||NA	0.07923||-0.0282	6.38281||7.49	0.9946	0.9938	11-Mar-18	26.01	1787.38		400
71	HMDB0000882	4-hydroxymandelic	10	NA||NA||NA	0||NA	25.515||NA	0.954	0.942	22-Jul-17	26.23	1800.01		0
72	HMDB0000784	Azelaic acid	1	NA||NA||NA	0.28710||-0.0156	4.74644||4.7388	0.9811	0.978	11-Mar-18	26.39	1807.83		60
73	HMDB0000094	Citric Acid	40	NA||NA||NA	-0.01101||NA	1.23697||NA	0.993	0.9906	11-Mar-18	27.02	1848.69		0
74	HMDB0000714	Hippuric acid	4	NA||NA||NA	-0.12299||-0.0367	4.98633||4.2608	0.992	0.9908	11-Mar-18	27.2	1857.79		400
75	HMDB0000130	Homogentisic acid (3TMS)	3	NA||NA||NA	0.03013||-0.0233	8.60211||6.9192	0.9972	0.9968	11-Mar-18	27.145	1860.22		30
76	HMDB0000379	Methylcitric	2	NA||NA||NA	-0.02954||-0.0158	3.41162||3.112	0.9932	0.9922	11-Mar-18	27.1	1866.47		90
77	HMDB0002643	HPHPA	2	NA||NA||NA	0.08071||-0.0133	9.03348||9.5899	0.9969	0.9962	11-Mar-18	27.47	1874.34		800
78	HMDB0001713	m-Coumaric acid 2TMS	3	NA||NA||NA	0.08737||-0.0242	6.49500||6.977	0.9945	0.9937	11-Mar-18	27.6	1881.91		90
79	HMDB0000821	Phenaceturic acid	30	NA||NA||NA	0.35265||-0.1035	5.83903||11.8	0.9755	0.9706	11-Mar-18	27.87	1895.2		400
80	HMDB0000291	Vanillylmandelic acid	9	NA||NA||NA	0.41960||-0.1861	11.56924||23.961	0.9463	0.9356	11-Mar-18	27.98	1904.84		90
81	HMDB0000792	Sebacic acid (2TMS)	7	NA||NA||NA	0.26670||-0.0245	2.85120||6.5397	0.9853	0.9824	11-Mar-18	27.96	1904.84		60
82	HMDB0000197	1H-Indole-3-acetic acid	2	NA||NA||NA	0.14936||-0.037	1.58909||4.0136	0.9555	0.9443	11-Mar-18	28.39	1922.86		90
83	HMDB0001889	Theophylline	10	NA||NA||NA	-0.10240||-0.0071	6.36160||3.9913	0.9984	0.9982	11-Mar-18	28.27	1923.66		90
84	HMDB0000755	Hydroxyphenyllactic acid	2	NA||NA||NA	0.18119||-0.1173	19.30434||26.953	0.983	0.9788	11-Mar-18	28.29	1924.05		90
85	HMDB0003320	Indole-3-carboxylic	30	NA||NA||NA	0.19662||-0.0378	9.97613||11.913	0.9924	0.9913	11-Mar-18	30.12	2043.06		90
86	HMDB0000913	3(4-OH-3-MO-phenyl)lactic	10	NA||NA||NA	0.8146||0.0088	15.3147||0.0829	0.982	0.976	16-Jun-17	30.17	2046.14		50
87	HMDB0000715	Kynurenic acid	3	NA||NA||NA	0.10787||-0.0862	4.44335||6.1211	0.9662	0.9594	11-Mar-18	30.79	2086.8		90
88	HMDB0000623	Dodecanedioic	20	NA||NA||NA	0.09322||-0.0343	6.96116||7.4062	0.9944	0.9935	11-Mar-18	31.03	2104.53		90
89	HMDB0000954	trans-Ferulic acid	2	NA||NA||NA	0.18099||-0.0359	7.67558||8.6379	0.9945	0.9936	11-Mar-18	31.15	2110.68		400
90	HMDB0000866	N-acetyltyrosine	40	NA||NA||NA	0.56863||-0.2849	11.57540||22.44	0.9813	0.9782	11-Mar-18	31.82	2155.95		180
91	HMDB0000763	5-Hydroxyindoleacetic acid	1	NA||NA||NA	-0.3797||NA	3.9241||NA	0.96	0.939	22-Aug-17	32.8	2223.53		0
92	HMDB0013678	4-hydroxyhippuric acid	6	NA||NA||NA	0.54798||-0.1305	4.62991||15.984	0.9714	0.9656	11-Mar-18	33.05	2241.05		180
93	HMDB_ISTD2	Tropic acid (ISTD)	NA	NA||NA||NA	NA||NA	NA||NA	NA	NA	ISTD	22.3	1584.2		0