#METABOLOMICS WORKBENCH debbyreed1_20180420_083528 DATATRACK_ID:1389 STUDY_ID:ST000967 ANALYSIS_ID:AN001581 PROJECT_ID:PR000660
VERSION             	1
CREATED_ON             	May 17, 2018, 1:31 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolomics of Mice Cohousing and Microbiota Transfer
PR:PROJECT_TYPE                  	Metabolomics
PR:PROJECT_SUMMARY               	For this metabolomics study, we received 86 mice serum samples from Dr. Martin
PR:PROJECT_SUMMARY               	Blaser's laboratory at NYU School of medicine: (a) NOD mice received antibiotics
PR:PROJECT_SUMMARY               	and scarified at age of 15, 23, 42, and 70 days (PAT), (b) NOD mice received no
PR:PROJECT_SUMMARY               	antibiotics and scarified at age of 15, 23, 42, and 70 days (control), (c) C57
PR:PROJECT_SUMMARY               	mice received microbial-transplant from NOD mice that received antibiotics
PR:PROJECT_SUMMARY               	(Restoration-PAT); (d) C57 mice received microbial-transplant from NOD mice that
PR:PROJECT_SUMMARY               	received no antibiotics (Restoration-control). In this collaboration, we are
PR:PROJECT_SUMMARY               	interested in the metabolic profile differences between PAT and control at
PR:PROJECT_SUMMARY               	different scarified age or restoration experiment.
PR:INSTITUTE                     	New York University
PR:DEPARTMENT                    	Langone Medical Center
PR:LAST_NAME                     	Blaser
PR:FIRST_NAME                    	Martin
PR:ADDRESS                       	550 First Avenue, BCD 689, New York, NY 10016
PR:EMAIL                         	Martin.Blaser@nyumc.org
PR:PHONE                         	646-501-4386
#STUDY
ST:STUDY_TITLE                   	Metabolomics Involved in Early-Life Single Pulse Antibiotic Exposures - Serum
ST:STUDY_TITLE                   	(part II)
ST:STUDY_TYPE                    	Timecourse treatment Vs control
ST:STUDY_SUMMARY                 	The mice serum samples were extracted and analyzed using broad spectrum GCMS for
ST:STUDY_SUMMARY                 	the identification of compounds distinguishing the groups.
ST:INSTITUTE                     	University of North Carolina
ST:DEPARTMENT                    	NIH Eastern Regional Comprehensive Metabolomics Resource Core (UNC ERCMRC)
ST:LABORATORY                    	UNC ERCMRC GCMS Core
ST:LAST_NAME                     	Sumner
ST:FIRST_NAME                    	Susan
ST:ADDRESS                       	500 Laureate Way, Kannapolis, NC 28081
ST:EMAIL                         	susan_sumner@unc.edu
ST:PHONE                         	704-250-5066
ST:NUM_GROUPS                    	10
ST:TOTAL_SUBJECTS                	86
ST:NUM_MALES                     	30
ST:NUM_FEMALES                   	56
ST:STUDY_COMMENTS                	groups include FRDA samples, Control samples, FRDA pools, Control pools, and
ST:STUDY_COMMENTS                	Total pools
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	BS_50	Group:Control15	
SUBJECT_SAMPLE_FACTORS           	-	BS_51	Group:Control15	
SUBJECT_SAMPLE_FACTORS           	-	BS_52	Group:Control15	
SUBJECT_SAMPLE_FACTORS           	-	BS_54	Group:Control15	
SUBJECT_SAMPLE_FACTORS           	-	BS_55	Group:Control15	
SUBJECT_SAMPLE_FACTORS           	-	BS_56	Group:Control15	
SUBJECT_SAMPLE_FACTORS           	-	BS_57	Group:Control15	
SUBJECT_SAMPLE_FACTORS           	-	BS_58	Group:Control15	
SUBJECT_SAMPLE_FACTORS           	-	BS_43	Group:Control23	
SUBJECT_SAMPLE_FACTORS           	-	BS_44	Group:Control23	
SUBJECT_SAMPLE_FACTORS           	-	BS_45	Group:Control23	
SUBJECT_SAMPLE_FACTORS           	-	BS_47	Group:Control23	
SUBJECT_SAMPLE_FACTORS           	-	BS_48	Group:Control23	
SUBJECT_SAMPLE_FACTORS           	-	BS_68	Group:Control23	
SUBJECT_SAMPLE_FACTORS           	-	BS_69	Group:Control23	
SUBJECT_SAMPLE_FACTORS           	-	BS_70	Group:Control23	
SUBJECT_SAMPLE_FACTORS           	-	BS_71	Group:Control23	
SUBJECT_SAMPLE_FACTORS           	-	BS_7	Group:Control42	
SUBJECT_SAMPLE_FACTORS           	-	BS_8	Group:Control42	
SUBJECT_SAMPLE_FACTORS           	-	BS_9	Group:Control42	
SUBJECT_SAMPLE_FACTORS           	-	BS_10	Group:Control42	
SUBJECT_SAMPLE_FACTORS           	-	BS_17	Group:Control42	
SUBJECT_SAMPLE_FACTORS           	-	BS_18	Group:Control42	
SUBJECT_SAMPLE_FACTORS           	-	BS_19	Group:Control42	
SUBJECT_SAMPLE_FACTORS           	-	BS_20	Group:Control42	
SUBJECT_SAMPLE_FACTORS           	-	BS_21	Group:Control42	
SUBJECT_SAMPLE_FACTORS           	-	BS_22	Group:Control42	
SUBJECT_SAMPLE_FACTORS           	-	BS_23	Group:Control42	
SUBJECT_SAMPLE_FACTORS           	-	BS_24	Group:Control42	
SUBJECT_SAMPLE_FACTORS           	-	BS_72	Group:Control42	
SUBJECT_SAMPLE_FACTORS           	-	BS_73	Group:Control42	
SUBJECT_SAMPLE_FACTORS           	-	BS_77	Group:Control42	
SUBJECT_SAMPLE_FACTORS           	-	BS_78	Group:Control42	
SUBJECT_SAMPLE_FACTORS           	-	BS_66	Group:Control70	
SUBJECT_SAMPLE_FACTORS           	-	BS_67	Group:Control70	
SUBJECT_SAMPLE_FACTORS           	-	BS_28	Group:PAT15	
SUBJECT_SAMPLE_FACTORS           	-	BS_29	Group:PAT15	
SUBJECT_SAMPLE_FACTORS           	-	BS_30	Group:PAT15	
SUBJECT_SAMPLE_FACTORS           	-	BS_31	Group:PAT15	
SUBJECT_SAMPLE_FACTORS           	-	BS_32	Group:PAT15	
SUBJECT_SAMPLE_FACTORS           	-	BS_33	Group:PAT15	
SUBJECT_SAMPLE_FACTORS           	-	BS_35	Group:PAT15	
SUBJECT_SAMPLE_FACTORS           	-	BS_36	Group:PAT15	
SUBJECT_SAMPLE_FACTORS           	-	BS_42	Group:PAT15	
SUBJECT_SAMPLE_FACTORS           	-	BS_25	Group:PAT23	
SUBJECT_SAMPLE_FACTORS           	-	BS_26	Group:PAT23	
SUBJECT_SAMPLE_FACTORS           	-	BS_27	Group:PAT23	
SUBJECT_SAMPLE_FACTORS           	-	BS_37	Group:PAT23	
SUBJECT_SAMPLE_FACTORS           	-	BS_39	Group:PAT23	
SUBJECT_SAMPLE_FACTORS           	-	BS_40	Group:PAT23	
SUBJECT_SAMPLE_FACTORS           	-	BS_65	Group:PAT23	
SUBJECT_SAMPLE_FACTORS           	-	BS_1	Group:PAT42	
SUBJECT_SAMPLE_FACTORS           	-	BS_2	Group:PAT42	
SUBJECT_SAMPLE_FACTORS           	-	BS_3	Group:PAT42	
SUBJECT_SAMPLE_FACTORS           	-	BS_4	Group:PAT42	
SUBJECT_SAMPLE_FACTORS           	-	BS_5	Group:PAT42	
SUBJECT_SAMPLE_FACTORS           	-	BS_6	Group:PAT42	
SUBJECT_SAMPLE_FACTORS           	-	BS_11	Group:PAT42	
SUBJECT_SAMPLE_FACTORS           	-	BS_12	Group:PAT42	
SUBJECT_SAMPLE_FACTORS           	-	BS_13	Group:PAT42	
SUBJECT_SAMPLE_FACTORS           	-	BS_14	Group:PAT42	
SUBJECT_SAMPLE_FACTORS           	-	BS_15	Group:PAT42	
SUBJECT_SAMPLE_FACTORS           	-	BS_16	Group:PAT42	
SUBJECT_SAMPLE_FACTORS           	-	BS_63	Group:PAT42	
SUBJECT_SAMPLE_FACTORS           	-	BS_64	Group:PAT42	
SUBJECT_SAMPLE_FACTORS           	-	BS_74	Group:PAT42	
SUBJECT_SAMPLE_FACTORS           	-	BS_75	Group:PAT42	
SUBJECT_SAMPLE_FACTORS           	-	BS_76	Group:PAT42	
SUBJECT_SAMPLE_FACTORS           	-	BS_60	Group:PAT70	
SUBJECT_SAMPLE_FACTORS           	-	BS_61	Group:PAT70	
SUBJECT_SAMPLE_FACTORS           	-	BS_62	Group:PAT70	
SUBJECT_SAMPLE_FACTORS           	-	BSP_10	Group:Total Pool	
SUBJECT_SAMPLE_FACTORS           	-	BSP_11	Group:Total Pool	
SUBJECT_SAMPLE_FACTORS           	-	BSP_12	Group:Total Pool	
SUBJECT_SAMPLE_FACTORS           	-	BSP_14	Group:Total Pool	
SUBJECT_SAMPLE_FACTORS           	-	BSP_15	Group:Total Pool	
SUBJECT_SAMPLE_FACTORS           	-	BSP_16	Group:Total Pool	
SUBJECT_SAMPLE_FACTORS           	-	BSP_17	Group:Total Pool	
SUBJECT_SAMPLE_FACTORS           	-	BSP_2	Group:Total Pool	
SUBJECT_SAMPLE_FACTORS           	-	BSP_3	Group:Total Pool	
SUBJECT_SAMPLE_FACTORS           	-	BSP_4	Group:Total Pool	
SUBJECT_SAMPLE_FACTORS           	-	BSP_5	Group:Total Pool	
SUBJECT_SAMPLE_FACTORS           	-	BSP_6	Group:Total Pool	
SUBJECT_SAMPLE_FACTORS           	-	BSP_8	Group:Total Pool	
SUBJECT_SAMPLE_FACTORS           	-	BSP_9	Group:Total Pool	
#COLLECTION
CO:COLLECTION_SUMMARY            	Serum was collected via standard operating procedures.
CO:SAMPLE_TYPE                   	Blood (serum)
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	PAT15= NOD mice received antibiotics and sacrifced at age of day at 15;
TR:TREATMENT_SUMMARY             	Control-15=NOD mice received no antibiotics and sacrifced at age of day at 15;
TR:TREATMENT_SUMMARY             	PAT23= NOD mice received antibiotics and sacrifced at age of day at 23;
TR:TREATMENT_SUMMARY             	Control-23=NOD mice received no antibiotics and sacrifced at age of day at 23;
TR:TREATMENT_SUMMARY             	PAT42= NOD mice received antibiotics and sacrifced at age of day at 42;
TR:TREATMENT_SUMMARY             	Control-42=NOD mice received no antibiotics and sacrifced at age of day at 42;
TR:TREATMENT_SUMMARY             	PAT70= NOD mice received antibiotics and sacrifced at age of day at 70;
TR:TREATMENT_SUMMARY             	Control-70=NOD mice received no antibiotics and sacrifced at age of day at 70;
TR:TREATMENT_SUMMARY             	Restoration-PAT= C57 mice received poo from NOD mice given antibiotics
TR:TREATMENT_SUMMARY             	Restoration-Control= C57 mice received poo from NOD mice given no antibiotics
TR:TREATMENT                     	treated with antibiotics at 5 to 10 days; vehicle; treated with antibiotics at 5
TR:TREATMENT                     	to 10 days; vehicle; treated with antibiotics at 5 to 10 days; vehicle; treated
TR:TREATMENT                     	with antibiotics at 5 to 10 days; vehicle; Treated with poo from NOD mice given
TR:TREATMENT                     	antibiotics; Treated with poo from NOD mice given vehicle
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Extraction, Solvent Removal, Resuspension, Solvent Removal, Two-step
SP:SAMPLEPREP_SUMMARY            	Derivatization and Addition of FAME Markers
SP:PROCESSING_METHOD             	Aliquots of 30 µL serum were mixed with 1000 µL of degassed 3:3:2
SP:PROCESSING_METHOD             	Acetonitrile:Isopropanol:Water solution in a 2 mL snap cap tube. Samples were
SP:PROCESSING_METHOD             	vortexed, shaken for 5 minutes then centrifuged at 4⁰C for 2 minutes at
SP:PROCESSING_METHOD             	14000rcf. The supernatant was recovered and split into two fractions. Fraction 1
SP:PROCESSING_METHOD             	(450 µL) was archived and fraction 2 (450 µL) was subjected to complete sample
SP:PROCESSING_METHOD             	processing. Processing continued as follows. Samples were completely dried by
SP:PROCESSING_METHOD             	vacuum centrifuge and reconstituted with 450 µL 1:1 acetonitrile:water
SP:PROCESSING_METHOD             	solution. Samples were centrifuged for 2 minutes at 14000rcf and transferred to
SP:PROCESSING_METHOD             	new snap cap tubes followed by complete evaporation at room temperature by
SP:PROCESSING_METHOD             	vacuum centrifuge.
SP:PROCESSING_STORAGE_CONDITIONS 	On ice
SP:EXTRACTION_METHOD             	(step 1) 3:3:2 Acetonitrile:Isopropanol:H2O, (step 2) 1:1 Acetonitrile:H2O
SP:EXTRACT_STORAGE               	-80℃
SP:SAMPLE_RESUSPENSION           	Samples resuspended in 200 µL of 1:1 ACN:H2O. Evaporated to dryness w/speed
SP:SAMPLE_RESUSPENSION           	vac.
SP:SAMPLE_DERIVATIZATION         	Formation of methoximes by adding 10µL of 40mg/mL MeOx in pyridine to each
SP:SAMPLE_DERIVATIZATION         	sample. Placed onto Thermomixer for 90 min at 30⁰C. Then FAME retention index
SP:SAMPLE_DERIVATIZATION         	markers and MSTFA added to each sample for derivatization step. Samples returned
SP:SAMPLE_DERIVATIZATION         	to Thermomixer for 45 min at 70⁰C.
SP:SAMPLE_SPIKING                	Fatty acid methyl esters (FAME)
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	GCMS analysis is based on the Oliver Fiehn method
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Leco Pegasus 4D GC
CH:COLUMN_NAME                   	Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um)
CH:FLOW_GRADIENT                 	constant flow
CH:FLOW_RATE                     	1 mL/min
CH:COLUMN_TEMPERATURE            	250⁰C
CH:RETENTION_INDEX               	FAME retention index markers C8-C30
CH:SAMPLE_INJECTION              	1.0 µL
CH:ANALYTICAL_TIME               	20 min
CH:OVEN_TEMPERATURE              	Initial Oven Temp100⁰C, hold 60 sec. Ramp rate 20⁰C/min to 330⁰C, hold 5
CH:OVEN_TEMPERATURE              	min.
CH:TRANSFERLINE_TEMPERATURE      	280⁰C
CH:RANDOMIZATION_ORDER           	Yes
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Leco Pegasus 4D GCxGC TOF
MS:INSTRUMENT_TYPE               	GC x GC-TOF
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
MS:COLLISION_GAS                 	Medium
MS:HELIUM_FLOW                   	1 ml/min
MS:ION_SOURCE_TEMPERATURE        	250⁰C
MS:IONIZATION_ENERGY             	70eV
MS:SOURCE_TEMPERATURE            	250⁰C
MS:DATAFORMAT                    	netcdf
MS:PROBE_TIP                     	1200
MS:SCAN_RANGE_MOVERZ             	50-750
MS:SCANNING                      	20 spectra/sec
MS:MS_RESULTS_FILE               	ST000967_AN001581_Results.txt	UNITS:m/z
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	m/z
MS_METABOLITE_DATA_START
Samples	BS_1	BS_2	BS_3	BS_4	BS_5	BS_6	BS_7	BS_8	BS_9	BS_10	BS_11	BS_12	BS_13	BS_14	BS_15	BS_16	BS_17	BS_18	BS_19	BS_20	BS_21	BS_22	BS_23	BS_24	BS_25	BS_26	BS_27	BS_28	BS_29	BS_30	BS_31	BS_32	BS_33	BS_35	BS_36	BS_37	BS_39	BS_40	BS_42	BS_43	BS_44	BS_45	BS_47	BS_48	BS_50	BS_51	BS_52	BS_54	BS_55	BS_56	BS_57	BS_58	BS_60	BS_61	BS_62	BS_63	BS_64	BS_65	BS_66	BS_67	BS_68	BS_69	BS_70	BS_71	BS_72	BS_73	BSP_10	BSP_11	BSP_12	BSP_14	BSP_15	BSP_16	BSP_17	BSP_2	BSP_3	BSP_4	BSP_5	BSP_6	BSP_8	BSP_9	BS_74	BS_75	BS_76	BS_77	BS_78
Factors	Group:PAT42	Group:PAT42	Group:PAT42	Group:PAT42	Group:PAT42	Group:PAT42	Group:Control42	Group:Control42	Group:Control42	Group:Control42	Group:PAT42	Group:PAT42	Group:PAT42	Group:PAT42	Group:PAT42	Group:PAT42	Group:Control42	Group:Control42	Group:Control42	Group:Control42	Group:Control42	Group:Control42	Group:Control42	Group:Control42	Group:PAT23	Group:PAT23	Group:PAT23	Group:PAT15	Group:PAT15	Group:PAT15	Group:PAT15	Group:PAT15	Group:PAT15	Group:PAT15	Group:PAT15	Group:PAT23	Group:PAT23	Group:PAT23	Group:PAT15	Group:Control23	Group:Control23	Group:Control23	Group:Control23	Group:Control23	Group:Control15	Group:Control15	Group:Control15	Group:Control15	Group:Control15	Group:Control15	Group:Control15	Group:Control15	Group:PAT70	Group:PAT70	Group:PAT70	Group:PAT42	Group:PAT42	Group:PAT23	Group:Control70	Group:Control70	Group:Control23	Group:Control23	Group:Control23	Group:Control23	Group:Control42	Group:Control42	Group:Total Pool	Group:Total Pool	Group:Total Pool	Group:Total Pool	Group:Total Pool	Group:Total Pool	Group:Total Pool	Group:Total Pool	Group:Total Pool	Group:Total Pool	Group:Total Pool	Group:Total Pool	Group:Total Pool	Group:Total Pool	Group:PAT42	Group:PAT42	Group:PAT42	Group:Control42	Group:Control42
_1_5_anhydroglucitol	711.7864912	642.7698313	603.558425	673.4775271	508.7024274	721.7167511	638.4044972	993.6375652	837.4760299	1851.678991	1256.233074	494.5892713	956.2806305	1023.256288	494.0064791	799.1382491	650.5693567	944.8120463	1292.085233	689.537254	1152.691396	1064.274947	1073.040336	774.3740547	1346.010124	775.9825354	1066.53628	989.5897874	613.3244621	549.4599348	654.1566379	479.2151289	686.8199256	915.7256961	1019.051416	1415.880934	1108.117321	1263.212523	732.5374467	931.5702992	1037.72008	1334.131356	819.7068972	601.4727074	1025.428384	648.3486276	641.8040314	810.979973	627.2384634	874.6720074	1035.537619	733.7922294	857.8063026	1307.440734	1002.848282	627.189853	910.8877335	1040.094366	1262.52728	1347.610065	1514.480417	799.8343386	956.5780403	1272.146678	1130.361491	739.3612059	800.8121515	730.126605	723.7656719	1096.072472	949.6207025	1073.018431	936.1959494	628.3721663	602.1112386	636.8211178	575.7885451	753.7670235	858.4853342	875.9623787	1108.807939	1005.827284	1754.114056	2514.279843	1421.801137
_1_monopalmitin	851.094266	742.2679154	712.0869121	808.7916112	617.4893378	761.4302654	700.8957049	988.9059577	754.7430763	1034.910998	1101.789491	408.1335089	714.6939449	712.8847122	619.6301199	698.9096303	775.7623475	1001.871284	1060.566615	717.5892945	1416.442817	771.6367583	1000.633853	617.2546812	816.8577783	611.4509001	1019.011866	761.3723192	743.0661753	581.2844464	761.361849	610.0182658	766.4939879	757.771524	819.935129	899.8017878	787.2106743	906.6606009	574.7239132	736.5161061	766.022791	1002.572084	543.9490897	544.8985419	1244.451922	596.6559667	694.2390013	640.8983772	531.0422671	843.7835041	1017.514022	753.8117446	823.9455275	854.2566502	710.6722921	447.3907462	760.4788022	587.3723532	848.5357766	973.8204121	1032.456768	645.2252129	716.8734728	734.9163902	726.6609582	451.1356511	807.9972524	706.6763582	691.9669891	879.2581365	650.9930119	874.0880474	866.043889	619.6929928	590.9283319	654.2682717	687.3475757	702.0061978	843.726274	845.7567794	614.3833464	680.1060132	861.6430207	1393.498695	917.7703484
_1_monostearin	7525.392134	3180.886601	6345.065485	9042.846934	3691.95577	9083.702685	5670.366975	4569.944199	3642.591455	10961.26321	3153.682811	11127.09028	11044.07339	4952.36645	2298.573102	7710.876894	4394.780538	3566.572846	4000.180604	2335.558599	2744.968494	5908.896418	4771.70592	4753.983327	29236.51327	13066.84576	36505.3817	27984.31728	13765.00603	6491.550884	6420.704454	4339.691347	2585.71841	10753.81961	11760.73157	29949.27409	10700.04279	18510.13834	6001.625126	20853.74474	29468.70595	10088.87499	18975.16376	24904.54319	4748.828535	4760.981679	2770.663809	8244.318811	3318.768771	4441.917447	5183.422878	5630.873634	17389.7654	17506.67795	19977.89491	29431.56864	37122.89221	28553.29394	16373.21716	24236.32438	29836.00093	31936.73456	39711.80342	37704.96319	30903.6566	34531.0432	10809.65766	11349.28569	11494.53256	10934.32298	11340.17544	11351.08823	11075.67411	11395.75489	9987.512813	10301.87334	10877.36535	11426.20226	11243.94402	9662.555451	13039.84073	18554.38646	22146.84601	23590.94761	23317.99583
_2_hydroxybutanoic_acid	966378.0339	1095564.858	782410.571	951500.0301	1379706.68	928354.5671	1205058.436	1089265.718	1029403.994	767582.6644	336498.0938	1273704.457	1348519.07	699604.6885	666423.2284	812565.5207	870241.807	701532.9483	788588.918	886163.055	446254.3798	1051540.321	766976.9463	604304.678	789121.8463	399839.8792	1467559.448	565713.2291	444352.3934	560542.0091	375740.6079	530960.8498	845315.9803	975030.6794	925154.0804	514408.5627	892289.964	959587.4592	522040.1027	1173399.127	1684017.961	562521.8819	1807327.6	1853039.896	172759.7936	678754.4259	186062.3445	490332.0982	447217.098	312639.8694	155472.3739	354317.6993	1017135.922	1389289.315	1311671.553	1949563.12	1731797.19	1624785.375	446429.6463	1464399.659	1500244.932	1920349.435	1596432.419	1704311.378	1167960.482	1163403.655	909567.7979	949488.4535	937799.1496	888377.1395	960863.3826	869030.3931	841073.096	968245.7102	1004438.672	938932.6798	895456.9888	945059.5068	911041.5276	825812.4538	1172921.03	1076933.54	1235072.015	1148466.377	1324317.468
alanine	7642.521557	12423.83132	8281.073658	6653.586821	10413.25613	8610.95912	4456.759315	4215.07364	5259.006048	2715.795853	2062.925004	1175.33104	2056.584093	3126.993622	6791.598812	2996.768434	5253.76366	4633.654687	2274.838537	3470.308883	3135.71134	4615.60028	4895.153039	2428.6166	5872.575602	2386.292158	1503.097763	7979.842279	6891.054173	6073.285875	6371.54028	7184.659575	5728.417532	3212.188724	2980.687537	6557.764327	2769.432962	2839.317548	4190.302629	4876.354827	2969.587759	1531.488066	6308.800571	5388.689269	2857.261613	2349.825702	2432.982603	3352.926733	4552.632227	5017.498337	4541.946647	4519.020561	13570.26997	6712.149474	5129.954673	4709.19145	3157.181867	2398.260402	1669.178509	2495.537763	1793.380563	2837.307075	2908.564767	4421.396116	3195.327799	4889.514336	5452.83837	5605.242791	4869.346125	3921.05926	3790.806006	3283.643078	3378.990911	6487.392936	6343.062384	5534.774057	5665.759284	5179.317616	4932.805894	4386.284522	12414.10994	15428.76515	12573.20594	12617.14538	15612.38226
alpha_ketoglutarate	25672.82883	9867.402017	13443.52872	22675.5476	11506.07009	14014.28824	25726.49402	22274.04209	16015.85101	34569.74759	15851.15169	12096.79681	31680.3771	15756.20701	10612.36828	14413.41352	13447.75346	19802.51946	24856.06939	12146.53354	10146.28924	18433.21214	14478.92259	13719.88814	58408.71592	21470.79496	39668.51831	48351.99796	22852.8233	27717.85063	19914.22149	17100.72647	19813.02121	31558.15425	31557.28167	49489.09833	22767.16511	35972.45062	13524.85537	31644.61169	29268.7949	16993.7284	25386.53279	20141.89173	15764.71695	23174.0827	44378.86111	51609.71407	36239.46296	17712.67318	29942.11148	36233.01253	11513.79223	48321.3345	39519.93653	22269.80499	34012.80099	21316.10318	20743.61682	31372.75578	25925.08416	38389.75208	30045.95943	23086.25896	25389.71669	20506.03193	21802.2088	21577.39607	30157.59427	27020.18657	20650.6038	23228.35163	24619.1975	13143.16184	22970.27889	21357.32952	18386.36772	19448.48323	22073.81441	19847.23626	24247.87888	23053.24865	29806.06635	37916.53647	27819.98512
aminomalonic_acid	14849.09988	14728.15811	15790.54478	17559.902	15250.565	14483.21319	14537.72733	11325.89104	14500.12086	17013.46331	15431.94768	13462.95363	12200.90194	15104.4267	14527.63842	15992.18244	7528.223602	15429.707	12682.60911	16974.19923	23623.66124	10778.96469	18310.53123	16239.40952	13594.36377	13561.60756	14939.24446	14573.8704	11901.44324	11561.39042	11677.17397	12939.9976	15322.50253	11756.01159	10688.68343	16453.35951	11596.51659	20064.41365	12738.14312	18231.70477	14900.64262	17520.01296	19410.65933	15524.39766	17352.6376	14727.15146	11084.75263	13481.28577	9251.521937	13529.16444	12888.51094	14621.17591	31373.13682	21282.90179	15630.93332	17776.232	18562.14895	11946.77198	12225.96185	15236.84665	13811.34573	14123.77325	13462.28643	14972.89184	16524.30066	22077.63521	13102.35803	13748.18257	13634.72217	13202.47295	12524.70636	11894.48681	12787.71845	14626.72191	13033.97202	12765.94831	14396.1531	13083.8427	14314.64849	14801.82241	25022.74758	25401.04757	19933.39453	19575.84152	21042.42825
arachidiic_acid	177731.0769	157722.7758	183324.92	194539.8989	167249.3669	204538.3459	175846.7079	200421.4285	185033.8116	958.8146008	329708.092	213022.3252	178644.0622	252260.3174	155634.6758	173045.0467	186354.4706	189246.2234	224455.8592	246896.8674	373478.5247	176199.6239	295666.5313	301425.6619	877.7836347	1989.549207	2225.910952	1101.270676	151199.2233	166162.9193	173506.5128	156300.8302	186235.1697	164930.7083	181806.7978	1421.442132	213593.0549	940.1328221	1147.0924	758.8993742	2272.625149	20177.74998	11464.96714	4988.203728	934822.3284	226720.5059	559898.5111	176063.8295	230707.9265	197064.1306	192909.8443	192854.9195	7690.910718	4504.854513	2419.37148	4801.198024	3156.479021	1292.431225	629.7955851	1198.094204	944.0506836	2861.79961	3685.177696	1648.299401	5275.528089	7440.789644	161730.0887	157745.3741	176853.2134	192101.5018	186507.9626	201403.6648	199521.6465	154816.7837	161618.3102	177236.242	188122.3532	164548.3117	212375.4966	231447.1681	3780.321804	9303.902375	981.8722794	1031.048277	3795.660432
asparagine_dehydrated	70222.90076	89100.22906	64582.85203	75107.82213	73562.20327	61642.24776	59728.8123	69129.57349	75491.47862	83613.02987	61014.86809	52702.18654	63131.55657	67263.33986	81175.50681	76282.72368	64845.62727	68725.99876	83348.62381	62694.50075	53759.70324	85529.68523	63953.91624	58656.02894	77021.56505	30828.09414	52820.62374	73321.90239	78880.60265	77117.93586	85751.87777	77615.01408	87183.34263	69446.04961	67942.56547	83957.40167	59902.86078	55655.57201	21978.47883	76690.40572	53918.73589	27848.34742	51871.89318	51207.06379	42928.61351	63524.14715	65044.53145	78865.28981	83042.83882	63518.06341	78120.00767	64524.43738	66788.1215	65036.10351	73491.42208	47770.37519	40601.97731	53109.48721	23289.22415	57276.37874	58429.05441	49064.67028	41726.51658	51297.71317	52730.14482	56846.04063	65047.37137	75206.84306	69151.76599	69903.02199	76206.86946	66238.65058	70966.32542	63040.8879	64574.22319	63103.67153	62699.77388	66224.09435	60777.80985	55817.7899	54261.88325	57969.26598	73008.44664	73128.77054	90074.07367
benzoic_acid	152199.6351	213445.3653	276001.9464	336270.1902	338802.6159	508468.1623	214697.0657	205641.9687	223418.7801	513248.2136	387458.9604	103098.8861	231577.8731	460475.0285	432130.0456	176392.2789	856874.3797	267976.8554	653373.3992	431360.7515	203310.0152	500711.4251	310585.8278	327146.1033	2109145.964	632530.7865	199222.3458	2930924.108	1827546.489	1303945.064	1149916.552	1700344.461	210225.9151	313822.2598	295802.0078	2068635.412	279847.8025	270179.0378	88918.50444	370539.0147	1034322.501	397726.3981	1173247.743	1147634.491	494251.5032	169570.3267	1024315.039	1495624.11	2395203.815	1562952.239	2711946.86	2092671.491	284235.2471	624348.0826	1500080.71	860635.816	515068.3568	1118980.381	241211.7091	367978.2077	514972.807	490573.9906	1079760.799	1061455.393	1093989.596	920001.9652	793772.7123	755435.1255	805504.1861	781136.4487	814501.2685	753716.2198	771313.5531	805539.5577	801849.7234	766290.4076	763046.4958	801926.5897	747396.348	701359.9909	289674.453	408823.1899	808367.5865	651024.2919	642864.4127
beta_hydroxybutyric_acid	1359.81022	1674.375733	1454.981911	1562.684365	1985.361114	1381.572066	1391.849627	1294.88324	1309.678265	2764.835754	1454.803395	1713.537633	1178.509409	1555.737522	2052.984543	1465.08679	1443.699518	1633.228039	1821.407883	1429.749162	2022.094229	1602.399903	1693.836903	1375.916799	5561.176781	1798.179078	1208.004305	5433.518018	4133.453034	3476.665521	3161.529471	2718.921569	1698.237883	1491.713755	1492.993605	4421.152171	1508.175204	1829.329655	950.41434	2275.632253	1650.174838	1231.505867	1762.159648	1598.220177	5316.298612	1506.096339	7978.505018	5030.549747	4255.209294	5156.119913	7022.649108	4448.952257	1726.89953	1965.348633	2029.803494	1113.911654	875.7454599	1570.213818	998.2773843	1265.966536	1349.245236	1343.262454	1205.990269	1486.306622	1492.930271	1743.359174	2305.110997	2242.350632	2277.753476	2458.56256	2818.15489	2206.318795	2340.072302	2577.71455	2685.663325	2156.065597	2198.792507	2293.004576	2268.79553	2182.354547	2097.657124	1924.361267	2108.636229	2714.8592	2625.303226
capric_acid	286.9324317	188.0086496	203.7534822	272.1746149	144.0190347	197.8038503	186.7634958	256.2954037	207.6128835	399.0833259	256.486665	165.9015981	217.5828803	278.3645067	129.5847465	162.1147458	201.1771759	280.1089831	282.4335008	152.0239615	280.032373	279.1663539	195.8536012	195.2769355	278.6793802	227.543751	335.9865588	253.4670604	220.5609123	190.2975897	216.4589293	275.2811472	253.7766428	226.037867	215.7724024	310.3148316	224.5486186	257.590572	191.9672087	224.8985505	277.1494084	126.3082941	170.6671796	168.2337028	418.1358459	233.931194	622.9274423	258.9878846	330.7971239	229.0269511	248.234097	348.0315715	259.5992758	311.7385379	175.4984493	113.076782	230.5333153	327.6138216	369.9498542	458.3841536	510.4398903	348.2532288	356.94325	357.848454	266.5946912	153.3271494	211.6338802	204.0805268	243.3290511	263.2174039	307.8398559	253.1841241	254.7187909	151.0176201	190.6979876	186.550338	182.8128631	193.4560859	232.0452241	321.4738779	295.0336914	216.2789237	428.5094092	302.6285045	250.3010041
catechol__likely_	198852.4921	184485.3187	165677.4879	199829.5197	161636.9513	194150.207	157433.8156	147059.1482	136480.4949	185937.3182	111033.9046	93619.12856	159847.534	137045.539	134857.5442	141478.4132	122744.129	155390.0879	113867.7731	93228.6944	89695.02032	187122.2881	137334.9192	76987.37069	351180.021	130265.8802	119034.2906	348596.8413	155178.1657	172357.6579	165171.8197	148928.2898	130625.6251	188674.8969	186595.431	339210.8149	179337.776	305154.5984	120039.5688	470175.4678	363032.1036	158603.746	415067.6252	401663.9206	50888.128	141389.9412	60914.75322	93156.78245	44861.78324	126080.09	113850.1518	111758.9435	506480.4444	254011.0746	302566.0766	184380.4723	197891.7658	326556.7634	97872.2892	162843.4297	316683.2226	336902.4697	363914.8445	291716.9615	184978.6307	183344.6246	232140.1581	243634.1215	236479.2001	223821.9991	220624.4489	207902.0574	212244.2237	238176.1955	240007.5432	227209.5881	225287.3446	234700.4058	225422.5058	199806.8028	288990.3639	298492.2753	382540.2146	401332.9026	378069.9518
citric_acid	37935.37838	39995.78812	34971.37946	33502.994	53936.67378	42287.25556	47146.77573	48048.68509	28379.74457	118747.5818	21857.90391	66373.10132	58922.37316	53679.73388	31203.89379	29073.0262	27452.72427	29893.85315	21309.31944	34878.64031	43492.93496	34499.87198	36358.73733	31574.26037	150169.8252	67789.36753	94344.80466	146780.7353	40572.59264	34528.94559	32490.0073	41933.10745	27548.78247	33172.41866	32066.05028	152037.5839	33820.80745	102653.4812	281447.4822	97289.40756	120209.2396	91334.05373	186822.5517	167297.9959	163371.6483	22485.43132	132761.149	118508.9905	124163.7679	36322.61972	25927.7647	30552.86009	442322.1765	450903.274	314186.5811	123154.6624	130443.9028	126806.6935	80569.79324	136713.5656	152305.7912	103376.1007	100386.182	82459.81549	161378.1453	151378.1254	54335.69235	51558.85358	50960.84559	43328.46488	43750.10819	40234.74646	42622.38758	56130.52991	54512.55005	53564.77565	52136.93302	56324.18944	53048.16205	50970.86999	218130.4039	145895.7687	147307.0457	146151.973	170460.6984
creatine_major_dehydrated_TMS3	13586.31995	18685.49602	15660.3106	23840.02195	19737.40694	20145.44387	15095.1773	20564.35459	14927.83462	23376.81312	18331.90174	14767.57887	23188.45024	16431.26518	12630.26874	11909.0434	12664.03086	12166.95607	15390.70448	3599.710231	16290.72049	18337.41243	13828.45124	10731.2532	14167.51812	4246.31646	11608.11456	13249.23795	12982.42761	14769.1713	12161.98735	15368.77403	19805.64398	15307.93796	17116.42973	17623.43551	14346.16174	9955.802843	1024620.854	17211.66727	10061.88655	20554.04344	19444.28833	7084.425441	16755.30068	17573.75239	10973.5905	29089.36458	14140.84085	17100.17677	11961.93416	15185.57224	20230.68443	14491.65448	21050.17115	7952.598775	16724.20804	20662.99601	6748.648729	18096.3375	22049.95081	16060.97968	14602.56329	13321.84679	16274.46335	8207.425391	26761.88798	25354.15339	18492.31661	20071.72714	29576.42426	27570.37324	25576.27203	18506.31249	18638.37399	15809.13458	19130.57441	24172.95259	21234.18787	21330.54694	5500.270961	10222.43636	20147.64924	14251.6912	14628.32215
enolpyruvate_nist	165669.5187	172068.8124	199349.3262	151247.1242	210670.7968	174306.4331	163269.6422	123149.5472	65037.46749	263503.2211	99585.77404	150658.1231	75925.5848	158246.8274	172559.3491	161904.8711	147493.2636	173677.2029	79180.32803	175226.6186	75585.94739	95052.0271	151196.6062	113278.5791	298214.0149	151975.8878	307351.4412	213528.0323	130811.4925	106841.3802	105812.9089	142317.9749	88897.81042	89011.94185	91348.19291	233734.9148	121355.1931	372537.0903	123682.2349	251681.7295	326633.7537	135218.2917	367716.3105	355049.7858	23973.12183	121828.2117	20978.18275	50617.82913	35615.16928	130398.4534	83838.4037	109932.5477	16460.85147	340304.9547	241439.581	297428.4584	155652.8614	220669.6437	94613.20715	133489.138	207482.7646	207754.0992	167268.9835	203188.3657	254396.0798	378076.0015	133931.5866	113414.2669	113493.6466	92116.49074	81027.13493	86036.09898	84669.36123	157579.0753	160753.695	152523.6906	147448.6504	138648.4886	155305.4906	146243.6452	422481.7618	534671.4658	386819.1431	364187.0132	572929.855
epsilon_caprolactam__likely_	18664.46953	16490.43399	17908.60074	9609.619641	13591.56461	21104.67799	12809.98746	21061.17338	19056.6773	65852.13083	7176.110777	4607.858471	6878.251693	4782.631995	10824.0045	3172.336686	3242.715559	16465.66562	5113.583418	2646.845758	6535.174101	13748.00738	6501.152569	3273.694373	90311.29953	39214.53998	63258.31144	29453.64932	5027.491384	11504.2362	13458.69242	9413.06938	5189.879889	13127.21721	20993.51911	106283.386	20741.0655	83747.4975	19611.27582	1713.918811	59172.76172	45813.07083	59685.59154	59678.30068	5306.342996	9946.894552	7705.843175	3941.254435	4723.429555	9091.767257	18181.71391	6540.221612	83540.17564	32099.76378	38001.19995	90698.81662	122520.7258	63311.10595	34036.85464	54121.7908	56803.01393	5135.778385	42164.10809	41508.59024	54258.87495	45538.16337	15654.37522	12871.01658	14825.79022	17573.16194	14764.03019	15844.67585	18034.09039	13965.36888	13865.03856	14006.70937	13525.27292	14882.53139	15497.83314	14792.11347	41977.45845	27070.04336	48760.67141	46219.46619	37555.43696
fructose	6419.939891	5742.199243	5177.158927	6860.037452	5282.346227	6422.133502	8365.300308	7662.049669	6812.980676	9655.787249	4540.917138	5794.093841	11882.65794	7173.463036	2842.37634	3355.977041	2851.216091	5161.267375	3142.312861	3840.414837	3353.876096	7970.835573	4472.584057	3011.080563	7920.361331	6158.85086	14671.78147	7329.179711	2196.173363	2708.330884	2571.559393	2455.531616	3842.060336	6210.594647	6420.17534	7753.421833	5860.63291	7566.17731	11435.59262	13588.77545	7411.247786	6260.154825	15653.4592	9872.936285	3046.418306	2270.096343	5023.270115	3356.019126	4983.551923	2721.955179	3127.094219	2565.577868	29687.99892	16205.75116	18558.47888	22590.77449	27585.27914	11065.71345	7812.988587	20478.75471	17864.34371	12752.19131	16064.68648	13867.314	13880.44302	11203.93915	6696.514011	6631.349539	6778.649645	6674.041288	7721.329851	6412.275469	7447.810416	6387.871746	7596.72508	6548.051072	6281.853027	6269.530007	7194.221894	7024.959372	11676.52571	12508.99968	12799.79185	12247.65709	13220.23614
fumaric_acid	21533.10077	155.6565119	13337.10079	285.3194116	286.1837471	2263.670318	95944.59757	107774.9774	94474.78897	870728.7938	70179.44	174587.6761	475123.5789	324871.7474	402435.3331	388541.2858	281105.3021	144485.8453	544130.2345	374404.2504	360603.5479	454511.2647	380897.2706	188554.4709	2852.232684	208787.1445	735307.6891	446.7235546	165.1258167	520.2333425	3707.798063	944.7553843	465447.7568	523342.3416	564783.8846	18474.29876	431735.5853	290822.6664	733651.5631	91155.32624	1055202.301	1034638.602	752538.0122	934040.2176	293.6906536	46922.9177	536.9340917	5675.313615	330.7971239	1434.431957	1619.666039	355.7313851	674496.4818	791190.5481	737886.1231	297185.4487	559429.1517	1137818.706	1051682.288	711617.7906	1149367.499	818010.0956	904643.5442	733690.0042	874934.8319	509178.0858	335637.617	332605.6257	338854.3681	370036.4668	363617.2135	353853.232	378735.1066	327944.3091	318243.1583	310848.5598	310670.3082	340409.5989	323876.9165	316164.1651	1262941.969	1586211.776	1545769.082	1570777.417	1156624.939
glucose_2	51195.26071	61125.39658	88123.03097	44547.71615	266166.3375	215943.7617	127379.8054	104231.792	29893.13322	30611.04392	18587.00945	372154.6708	98250.67236	70105.17959	235088.7992	134598.9629	198967.8453	121819.2486	221830.3804	358333.1459	441090.0618	70101.44067	224945.5764	296360.8067	6888.006542	98077.19113	115906.521	68647.81441	114005.2228	73652.96098	57079.60509	107895.3457	107673.5934	102467.3225	66186.85951	6289.714598	70985.75467	17526.34609	143063.8567	7261.77168	181209.3701	458912.2409	321143.5071	278236.9569	23196.58383	30440.84421	1610.802275	16252.84268	482.944169	140954.7877	50189.16585	83933.35734	280659.5492	362646.837	277747.5102	482791.5047	200469.803	68420.39724	61771.34926	92687.04643	76853.30331	226669.2246	295078.5628	97349.42291	450066.681	509941.0358	145264.4503	151176.136	155335.183	83141.49732	84348.12051	91080.83571	54810.47293	282805.0846	269705.2233	215610.586	172401.1667	160423.6209	175613.9574	113031.51	428792.5649	409154.1227	84686.09875	41509.37022	289704.554
glutamine_3TMS_major	259269.7888	225853.9362	243182.2317	230300.705	265807.8352	231798.6186	245256.6865	198841.0716	242960.9281	102481.5542	157394.5588	148069.9024	121227.7342	119650.1821	145660.6114	142052.8779	218107.8997	256812.5117	126995.1669	116247.6559	129010.263	112435.1846	106437.5298	141640.8706	118860.7045	100650.1858	194810.3118	164838.0782	254802.6991	219629.3977	217261.9441	240335.9001	130413.8986	116541.5839	102477.5063	148439.489	107563.09	132516.5238	42756.86817	130939.9864	70830.30192	125763.5896	69329.54828	65453.33195	273679.8667	225882.9096	278404.5213	267740.1289	167722.9762	322601.7884	260690.0416	262405.0252	122940.5735	71945.5323	58132.41493	249314.6388	277490.4214	72513.97965	91555.24863	114154.3764	106712.4582	95200.95187	112513.2916	38410.59275	91604.98269	97780.70377	167738.1394	156657.7897	171188.9002	171278.5249	165630.893	143731.0771	170137.1197	160425.8442	155490.0773	155359.5241	145862.3529	156271.7557	157965.4012	144447.4908	62336.40422	95382.91402	65734.57649	53517.73966	77523.59273
glycerol_alpha_phosphate	304182.3382	152584.2796	157032.3186	237555.8596	154447.7436	183804.0728	197083.0667	377546.7877	322162.9017	964789.0134	209759.2073	159660.4267	564595.0531	222956.3911	123730.2322	179116.6139	225437.8408	229112.8456	459543.3223	199688.9029	100287.4076	287186.5862	176265.8671	160602.9344	1397035.528	396482.7337	815342.1189	1095873.09	216237.5646	306303.7798	255414.7082	203549.8961	359362.4806	550202.0401	555252.0441	1168626.748	489312.088	853781.768	317082.7203	1396017.782	722135.0464	200674.9336	456179.9195	521796.928	202860.5967	235725.5426	585979.6651	635386.1873	666020.2544	237817.3671	339311.433	250876.0944	323999.084	754086.2176	1309629.214	544360.759	1192076.528	1060274.953	246477.6223	952332.4253	927655.5648	695998.2375	696342.5153	766145.3031	514188.7979	332588.7015	411325.4695	430872.3007	488136.0497	569736.871	595952.6275	580484.8864	620542.5777	255154.9734	277981.1628	291159.4466	313988.2897	377240.6614	342324.9218	377779.2725	416123.9479	267916.1682	860375.9893	718153.2764	444880.8902
glycine	19484.37549	19268.44492	17819.6774	18186.2129	20178.73566	20676.23027	22613.29567	19734.74609	19028.57932	22113.61294	17141.85878	19063.10616	35465.23517	27481.46318	25299.0168	28057.28651	26115.40261	25613.66932	34452.08381	25378.04762	10051.85972	27588.82074	20728.43296	20240.34214	21567.75316	7178.71362	19757.99905	17412.50725	12273.56606	14565.23463	14455.63259	13374.02619	26544.74174	24904.33475	25329.40875	20258.33098	22576.16973	16495.98381	5199.602616	18552.53161	11627.55354	6173.317873	11431.33813	12974.83823	4211.225305	16229.74321	7758.278145	18176.31091	9945.508781	12384.02968	11721.07335	12121.81644	16502.61309	17395.94098	17580.7018	18090.1781	13358.28107	14952.54927	7074.556934	17208.09524	16905.55867	15855.8547	14598.08283	15064.41318	15529.52161	15588.5059	29031.07347	29043.44764	30152.75534	28423.47936	30430.08491	28103.43777	27418.59876	26175.23026	27937.25518	26143.88909	26585.5966	27037.91429	28140.60809	25612.19063	27370.0486	27532.56757	35131.60595	32351.33903	33410.04088
glycolic_acid	17480.00691	18195.94103	17536.80315	18719.73701	17041.22227	15339.34492	17004.70978	15758.61862	12420.87003	22578.64647	14739.70947	8214.076307	9234.496194	10831.96798	16774.71714	13150.12932	16482.05525	15631.26691	12724.87807	12029.80086	20767.98227	10700.37899	15292.01178	13485.33136	13742.16539	13972.3532	19546.90223	13646.43346	9961.804629	8960.223712	9685.342122	9021.849088	12336.20064	11299.17	10583.44706	14392.37965	10979.65314	21477.52351	11973.80743	22379.00458	12425.38036	20419.84088	13288.49971	11165.95373	18233.70956	12958.21108	13821.85806	9885.606211	9202.442245	9738.91907	9690.141584	9554.698609	24638.22866	16081.05574	13497.95216	22451.71112	23464.49613	11573.56788	12111.45356	13846.93933	15150.06643	12404.70347	12089.77242	14669.95619	15995.68147	19168.10512	12271.4991	12888.12892	12458.86218	12033.59566	11830.72324	13373.97771	11911.65283	12715.56789	12543.68985	13196.08776	11777.75469	13088.37178	12641.13505	12326.04204	20488.63091	19359.56944	16263.31934	13565.49866	18566.84845
heptadecanoic_acid	912.0847346	1059.074698	957.1512378	808.0183879	925.3068455	1155.510523	613.5500396	1096.155727	800.7925505	3431.101984	719.8174146	507.8302439	1736.791461	1454.86676	728.2775929	735.9067715	598.4659155	562.4410535	983.7139621	1038.830404	1269.91425	917.581635	1029.12165	772.1294922	8816.197071	3562.518317	2337.538065	8732.474355	1310.981038	1211.27988	1241.395373	1006.589594	1083.714791	1855.961522	1913.939064	8586.489248	1891.026297	3948.26679	5181.936922	4996.798127	7903.755915	4902.340664	9365.676754	8847.901733	1523.209153	434.5688098	1422.036383	887.5166912	1508.709731	1191.8442	1527.090287	1141.112365	9017.12441	6044.005384	5741.306414	3211.802013	3234.494869	9389.47574	3420.568096	4440.227616	6332.611999	5907.29323	5420.608895	6083.423718	3337.003834	3135.835065	1774.719915	1724.54383	1775.887308	1955.329286	2003.645945	2071.115028	2193.922176	1644.414085	1688.030335	1774.912388	1703.614358	1829.745187	1819.464142	2106.840549	3858.132887	3068.29437	3546.763132	4148.825661	3720.227253
hexitol	1230.205474	1499.796273	1420.672905	2499.057827	1849.377476	1845.150974	1764.666491	2239.627528	726.6450921	3936.720266	1508.582857	838.8545593	1304.722966	1150.314651	1832.860236	1239.740567	1668.033779	1303.470109	1405.442897	1898.48971	2504.010405	935.5440814	1224.975251	1405.096111	1582.94401	1589.305584	1810.348629	1531.484882	637.5035996	886.5399657	383.7536853	956.0520189	902.2349829	1249.335801	1127.316165	1368.054634	1805.852683	1193.357452	2003.289706	2257.512464	850.5306434	2418.277547	2185.044334	1690.525394	2020.989922	1179.293585	1466.081758	940.0873663	930.5509598	448.2599866	793.8575579	980.1862623	5491.089029	416.8921343	2452.156905	2522.103877	3159.290403	1419.659893	1429.885547	2082.401831	1614.463488	1351.681763	1780.235791	1512.847812	1879.111723	4192.907816	1364.515974	1450.112563	1032.765916	1341.688712	1344.976128	1795.540472	1342.910871	1117.298944	804.5807069	1635.335157	988.1970905	1403.365385	1675.153331	1507.043649	3224.29677	4320.366934	2395.336769	3679.047691	2283.568065
isoheptadecanoic_acid_nist	438750.8764	461728.4893	401512.6911	407603.9092	528143.7609	330755.5317	299822.8729	288117.8296	297249.3556	480996.8696	290535.9592	252300.5022	280858.4597	162578.4507	353742.5914	285383.8388	372313.8234	360468.3971	303057.871	332909.8531	276714.315	329412.5554	298912.9532	291916.573	347198.4035	193659.5692	518652.7248	431566.0302	319920.065	238973.5049	227725.719	224447.4809	302472.2493	406904.9258	395575.1667	334649.5205	379823.5581	420057.4573	182940.039	485228.7485	373356.6006	205540.4344	353558.5011	381311.3646	149936.5454	293791.2953	235208.5931	238131.2424	170034.6296	233426.6794	247806.4462	222551.5604	280658.4205	391049.4748	364977.9537	585007.297	607749.778	353745.5298	194972.3815	401371.3949	465562.2256	547268.0855	484254.7516	436944.8601	628880.1191	662294.4103	342895.8752	339729.4304	333931.1025	323165.3677	330088.0027	310513.9659	312653.5359	336692.9161	338307.0586	332923.9068	325864.6482	337250.8946	309563.9079	290695.451	200588.8678	204240.2656	213548.7431	243198.9522	262964.6348
isoleucine	3364.178801	371.1339577	1850.585751	388.1581155	284.9475323	639.2348367	13121.73337	6145.569481	7460.795312	2671.829046	12387.20275	17770.94301	44781.03458	42697.42966	31625.46862	44261.36166	33398.30584	18045.53957	32814.16164	35780.83013	27446.42875	30551.87596	38221.12702	31343.07043	2919.92808	1568.301545	2041.339388	2506.507597	137.4082689	279.925806	828.2797514	230.094609	23036.86984	25764.23182	23397.29938	2929.638948	24240.06639	2957.197979	1494.517717	3394.795656	2511.609721	1876.204452	2529.741593	2533.927099	268.8016152	8225.266102	260.0774506	347.1210752	195.337174	427.9187771	328.5210327	257.9437532	3944.780299	3674.792496	3062.544369	2807.254023	4531.244767	2488.380709	1591.371595	2560.459124	2830.047144	2590.850944	3264.761274	2527.819514	1958.328431	1801.594005	32088.66049	33228.36601	36119.15602	26942.58144	27741.66801	33707.93532	28952.75751	28903.38382	27570.57356	27694.00161	28346.07008	27062.50068	29084.36799	30460.18932	3323.181689	2640.948063	3079.718704	3394.013867	3069.901813
isothreonic_acid_2	16057.82007	20901.92266	15615.49883	22288.16271	18595.76249	16659.81927	22194.32053	20211.84984	16336.63633	40391.96747	18672.505	12430.93664	11076.59467	19570.86765	23987.32491	19034.02012	19462.80628	21927.79079	24083.70022	18905.2655	30842.63532	22216.55241	25018.22032	20985.53688	108605.9803	33223.72142	13612.98172	105292.7418	66008.4555	62025.32361	57817.06769	52950.8935	20958.70471	22613.99925	18110.49697	97752.50868	19496.1542	22820.7783	12842.95958	31228.92242	42164.87491	36908.3361	40981.14123	40729.67721	114927.6239	17447.58726	125835.5381	76843.63811	88931.42026	71480.51685	125722.7872	82210.90906	19316.4435	22338.16001	23856.21778	14769.51335	10639.67478	44321.16693	11700.39817	15160.1214	21583.71396	16334.22452	24511.09883	31417.44688	20830.18577	20008.45584	37302.43095	37244.69613	35449.30986	37634.48839	49137.68951	35664.51467	35862.73547	34281.57837	35316.20787	34705.07331	34966.19887	33504.13543	36221.19354	36339.49346	22463.08715	23859.73452	26254.67902	36968.18319	31589.35823
lauric_acid_1	3086.949398	4434.074126	2909.263638	4306.853991	3959.596294	3157.988112	3851.730804	3625.988512	2883.945881	6933.227272	3411.548436	2563.296522	1923.401689	3547.935071	4969.490149	3618.993081	3392.512953	3874.099904	4123.144849	3391.582189	5310.846517	3760.887207	4806.128675	3211.968905	20902.08177	6603.436342	2603.89583	20581.33107	13316.21765	12093.3144	11821.93515	10219.29235	3815.502315	4137.446138	3126.049998	19051.55108	3334.676037	4322.282479	2389.579549	5709.865095	7753.822629	7010.110321	7386.61005	7738.75033	20324.38879	3280.293597	27217.94417	14990.37338	18804.39318	13969.89064	24558.79052	16788.67342	3347.701965	4214.51892	4402.889669	2869.059966	1899.791315	8098.104754	2175.657476	2500.456048	3688.849104	2958.238965	4433.414384	5624.901786	3819.921075	3785.264	7257.60507	7318.378393	6889.945035	6853.253137	9074.750465	6969.452776	6558.382507	7080.469797	7371.301224	6648.70773	6644.599811	6449.398876	6879.361943	6718.588294	4203.41957	4588.761261	4634.992063	6594.486249	5864.358229
lauric_acid_2	390034.0465	403611.8415	420441.4596	417979.02	473480.8109	426644.5758	495164.7073	553887.4887	474126.1663	693058.9263	607298.3694	499384.84	702879.4268	466029.7098	466342.6822	454822.6732	595646.5404	606084.7007	574437.0783	583491.4918	592200.089	652993.3032	631272.9534	567836.1492	296397.5218	359678.9906	1071185.936	434953.3601	192779.6732	150748.165	147184.5607	172450.2611	549406.5131	666077.0846	678761.6814	170986.809	693477.5423	448367.6798	377283.8725	368496.8079	737535.4666	372254.2254	802546.8588	768398.5048	317992.3108	422866.9933	341286.6346	450665.9777	441028.1489	145862.2929	186509.8286	189967.4895	596735.2118	877133.606	806353.661	917442.501	1026702.611	792756.5326	445413.7522	876821.9971	738173.9629	964648.4321	929498.1449	785090.2213	1278504.352	1296753.309	488051.8958	426133.4495	488999.4531	512786.7055	497421.6109	545540.3102	513556.5099	355292.385	417410.2319	441648.5306	463830.7809	428093.7316	466868.4312	509058.2007	399801.4521	349274.8272	391247.5874	438939.7727	475945.6449
leucine	58211.93689	55624.92274	61822.72754	61523.06131	54258.08965	35933.09327	43464.76536	36818.2148	37812.86227	88160.21234	35157.97855	6884.52688	12662.39445	18896.77939	38033.97191	23984.2376	46713.62972	31998.37566	20863.57405	21796.43548	28791.23538	24693.1247	23692.35079	17431.2722	24158.23032	21532.64019	49256.29265	25499.17473	15304.21454	12451.17779	15508.5653	11274.04128	22257.09684	27437.0482	24327.77054	27335.51117	24591.08492	48942.20868	21389.62236	71563.57147	16718.01579	30785.01526	14119.97676	14371.32684	23609.74187	22725.49554	16636.56725	14592.22783	11698.63538	16085.37643	19470.40116	16422.93228	36317.93868	32481.29452	27944.75309	74159.40581	76208.83184	15610.95763	20347.24198	21577.49955	29971.76741	17046.03881	21382.24481	17314.92302	22492.97494	26510.85385	26946.08784	28420.43162	26567.79949	25569.69067	27592.738	26965.83155	25875.25343	25395.84047	25708.91388	25640.60581	25066.23458	25169.99549	27533.02678	25767.53372	45331.44036	45852.43471	48803.83063	45035.34419	49582.45735
linoleic_acid	322506.5087	177121.8501	207329.3208	205433.8425	323541.543	265792.6231	353955.8816	339157.6792	284584.9697	312374.0182	117887.3386	234718.0483	247979.441	109256.614	252227.9381	285550.6623	238795.8605	249411.1135	301460.2965	354866.4567	232264.0601	246399.858	263832.6057	248538.1585	495753.6935	338110.1768	543389.7352	528634.2029	288105.6277	258396.8487	290031.066	230292.0028	252265.7865	306470.5824	278095.8002	491133.8381	300275.7044	550421.5717	281622.9614	568043.6427	636741.2246	434787.3567	328460.337	710315.4468	193815.9202	249939.2721	219052.3302	211012.505	148263.8599	276604.2867	263400.1353	256066.5387	478650.2734	460222.8605	333664.9804	718782.7488	587668.0771	580227.4032	204475.1013	335455.5569	640762.0352	785103.6097	628868.2931	451429.9432	610958.1006	605458.6898	349524.4574	349849.1626	332041.1547	289119.1166	275054.5274	286306.4635	263735.0009	340265.8425	329669.7346	314421.2001	344674.9402	351019.9212	351805.1581	348563.9854	449569.7452	295803.1205	186466.3318	200871.4293	319730.3881
lysine	51647.14463	50621.93933	34663.2986	26728.78434	40149.78721	29352.10571	39934.72225	32935.93088	18799.11245	53969.2557	12105.89479	66682.31698	36475.71794	19316.75092	30889.26882	24060.92259	23160.7033	22596.94003	14334.94115	34243.39733	34235.5857	20974.14987	29019.56874	23205.40917	73957.22012	51804.12731	85552.78796	59124.8336	26129.98103	36057.82111	35239.10398	27527.52016	24018.77888	40255.84627	34668.18974	75614.49288	40287.97973	188080.411	49249.59959	157083.6435	56556.65304	68014.38494	84900.61642	81256.87846	28408.34848	61122.62879	23381.80177	22211.11022	12319.98428	28113.81163	15773.10584	21375.45234	82361.82067	61249.64348	41354.95603	83966.88522	61501.79031	34256.31901	15529.08555	26102.32167	105853.6563	104081.0265	98736.62625	80912.18957	61574.99497	85260.9523	43949.30245	42315.65357	37088.32457	34467.87902	35175.1177	31778.05225	30830.99542	54080.50911	50306.01141	48422.56255	46516.51709	48713.40704	43722.07591	37580.08057	104967.1516	88904.96939	29699.7097	18683.79122	71103.772
methionine__likely_	24073.21518	24864.14391	23196.3887	22204.65459	22347.67468	24820.94647	31688.01321	16674.97327	39414.44737	30746.3264	26715.98197	11001.69048	24737.08284	27128.41551	17634.2771	21502.06577	21808.1848	23834.45856	25090.46998	22656.09479	23265.4803	33107.78239	30094.98306	19424.44368	36267.8084	16439.16084	38962.28341	29679.92452	16933.06277	30524.25297	32940.67888	25121.93156	29691.8672	29185.43748	22682.60061	40637.89607	25585.63742	35480.55449	16602.21927	33836.04022	27788.54445	19301.48619	27535.42595	18403.72493	28298.83671	26116.18364	39877.8433	31890.29923	31007.56779	30552.49663	29690.60037	35599.31787	28106.70072	30590.39092	32693.81827	24700.60464	23600.14531	29629.43643	18669.25514	31444.56274	35415.0563	25578.62561	22211.87651	27255.05617	25931.28476	18418.42382	22092.87879	31987.4043	26083.21522	27490.61768	27029.26056	25939.31633	25839.34226	18384.22545	19139.83907	26455.25369	21867.72921	23785.39341	23384.91092	32770.91766	20610.21073	23980.90283	36101.14703	29337.37026	26797.06549
methyltetrahydrophenanthrenone2	32472.573	28061.51179	30288.55029	30493.60877	35491.1114	31185.80086	25739.27631	47395.72326	32011.40903	213988.1411	23923.58683	19130.08991	58931.66496	45024.24657	33195.19826	28216.03788	22396.51949	37802.85626	32720.9778	29229.32131	42122.07881	46108.10294	46699.80747	18184.32291	282506.4265	140318.6464	234401.4648	221701.1311	17725.07696	16257.77906	18064.41947	14826.53557	38771.75941	79632.0512	87381.00909	319888.9896	75920.66224	333469.1869	235390.6624	427131.3774	264013.4351	160882.5582	247736.4425	265572.5322	30419.38279	19861.37167	29877.44584	19676.12135	32950.142	15090.9173	19178.74657	14347.06255	439494.8018	306952.6534	239851.4165	217372.2037	226236.1181	279834.1553	137100.1862	213962.1157	377204.5544	359267.9809	341332.5834	305729.7944	252910.7665	206616.4424	47269.47224	47695.26696	48142.51451	55906.09651	54881.47455	56696.88155	60238.07104	45115.50143	47082.39142	48086.36932	46592.80907	48131.09775	48683.57998	53201.76925	306397.3517	243567.8518	316155.167	342325.6226	253020.0273
myo_inositol	6798.358026	7733.38176	7548.681416	9906.537402	8417.387189	7191.964704	8386.604129	7399.445456	8014.950001	11094.85467	7156.805329	4903.833153	4083.744166	8179.260923	7797.719682	7309.962419	8020.311658	7693.363659	7602.648727	6599.468758	9817.414008	6834.710841	7444.810829	5765.158723	26246.63328	9169.429719	6173.753017	26025.53161	19366.89936	17224.85453	16831.90097	15214.1885	6577.536474	6511.524578	5779.671999	24376.954	6210.791101	8986.563741	4476.486873	10861.21436	10832.45278	9996.775191	10059.2749	10679.11814	23923.34375	5880.697281	30282.24381	15959.83848	23625.98212	18911.29779	32945.49828	24798.01945	8585.963873	7575.711753	7608.147062	7724.33819	5494.143066	10292.79929	4241.210828	5800.625222	7182.994332	5829.223276	7730.285615	11031.98277	6526.23804	7814.52457	10850.15551	11262.4564	10669.14936	10967.9252	12955.37508	11326.11428	10677.31063	10559.66117	10623.76135	10266.97903	11463.94993	10387.7507	10739.67613	10824.39225	11906.71683	14192.32721	15491.07756	19139.49344	17252.48245
myristic_acid	9985.110009	9242.334298	10095.95004	7201.028944	14965.61746	14409.13221	6197.281476	2975.392487	4569.044435	3798.05572	3684.582628	9338.001218	5630.828134	3382.080261	10867.0108	6361.490254	8099.190479	6350.619009	5878.267319	9161.25349	4128.849407	5249.524949	6065.52668	5721.389755	12041.88269	6029.325955	10743.83335	15447.89475	16721.93762	14046.30025	14002.9125	15589.95024	5436.279304	6179.956984	5409.451982	11646.26022	5159.45619	12715.07812	1593.445604	13892.54838	13896.54394	7625.863255	16443.74072	17660.07241	5296.387381	10744.18814	10413.58502	14567.48869	8025.511231	9251.48342	13142.47982	12875.62818	5942.56603	8146.146749	7387.327585	16105.36452	7694.752243	8992.94639	2219.699125	5169.11744	9661.522047	12577.682	11750.00427	9555.7435	8505.132348	14381.0546	9017.954783	9926.426118	8834.503617	7123.671017	7251.509423	6265.876485	6518.295616	13717.14452	13272.34451	12168.04777	11335.83698	10431.10039	10237.04814	6896.585575	11023.23682	10535.12878	3654.661184	3119.536852	9032.55176
n_methylalanine	2109.715754	2284.793427	2009.527471	2553.183461	2194.281431	1990.258046	2154.526412	2341.357088	2314.181201	4450.793702	2506.950306	1575.675741	2037.226185	2363.673529	2083.541645	2220.501145	2014.666395	2463.180582	2837.784223	2085.804948	2966.38944	2383.017884	3877.901304	2366.891132	3201.99223	1869.359431	2918.883229	2762.888072	1980.920066	2202.386098	2414.507173	2303.324329	2241.939585	2290.335496	2076.714736	3246.627217	2293.6652	3671.757137	1865.497292	2881.04636	2396.206524	1684.110588	2313.675263	2065.701439	2907.03969	2129.036709	2921.676522	2360.268692	2164.414416	2460.532968	2695.347126	2377.702418	3173.88332	2640.006663	2701.904698	2133.709713	2249.105515	3129.825247	1868.833986	2450.289542	2982.652885	1997.672367	1822.800153	2926.852573	3173.238524	2497.463376	2071.268624	2095.311247	2171.297016	2446.561767	2357.546627	2480.171011	2405.213501	2607.22374	1974.66589	1973.541525	2184.397793	2166.190553	2254.03647	4278.407382	3212.949321	2366.03931	3637.705776	3672.009819	3521.357962
octadecanol	34613.47706	32419.28371	8149.439106	36861.87618	35859.50344	21982.19391	36630.49964	3797.903582	29347.56403	54106.22922	19719.13607	4649.918031	10496.63176	13280.02378	27782.63013	18033.75195	36533.19622	21889.25728	17909.55019	17757.84655	21282.46035	17519.37269	18687.99453	13944.34439	12217.89072	11204.48768	20532.75753	10615.51125	9106.688793	7181.947942	10700.71887	6783.926328	16509.49851	19072.28545	17512.39101	11290.34357	17046.76754	30785.71164	9100.187863	15482.82628	7655.684477	14907.01012	8890.667116	5140.805096	18089.35314	15789.04137	12806.71705	9920.395628	9276.061783	10710.77686	11589.99264	8690.00955	13603.00205	9326.100379	15143.97334	41366.43669	43742.29088	5789.964659	11392.10662	8200.748258	18003.26755	9223.735516	8140.247633	6045.899967	16995.03071	18611.55706	19153.51935	19665.25026	17892.28929	18630.03182	17400.24482	19549.43129	18266.26031	18063.09603	19159.85059	19085.84429	18762.06974	18384.15125	19546.73532	18035.97908	42317.88194	47693.41134	20503.71281	53287.24935	63533.02382
oleic_acid	50651.89108	77385.7031	65414.67037	46666.3481	82453.06077	66481.95046	76438.1091	68878.0097	68285.90667	100864.9286	42703.65076	88820.44431	93682.20619	71269.073	77372.27938	77183.4359	63902.69972	66450.29853	82098.80754	68170.98298	52086.02139	116557.566	57599.95062	60320.37201	58563.28707	19772.96851	41583.86274	71911.80978	61016.93796	79534.6503	58769.62355	70342.95423	94370.23814	97527.16956	104559.5207	59470.33596	86891.71199	41918.86348	11655.82494	79267.67916	41952.24225	21853.9663	33391.91645	38591.76927	17984.81918	64044.57835	14144.85748	50665.76121	45663.74541	52227.93877	79460.30794	55132.97482	73582.85038	42211.25916	54477.80436	50905.62211	49327.80386	53457.24557	15157.66764	87317.26297	53213.09545	36470.91506	63481.38625	54382.89766	42383.224	36550.83353	62343.81387	62449.27498	69027.33636	59143.11054	73925.32319	54298.52174	56190.13012	91609.83423	96029.38538	80580.35139	81294.14521	67628.75376	73331.21049	58516.87595	40755.17602	57909.33327	60097.67394	91775.61293	55438.81509
oxalic_acid	350545.4904	462211.3297	454519.4045	513330.6023	473831.2778	377373.0877	501364.1192	541152.3672	502665.1328	954140.591	623491.5033	400449.8504	441340.1588	523005.2019	402190.8763	469305.3723	446539.5174	427281.7998	556370.9409	530138.3205	556831.349	459227.9037	550077.9853	504293.7077	690016.9148	464764.5293	613155.5758	656572.9156	360122.8937	408248.0821	430353.1275	301887.6944	511427.0679	432863.877	462072.4356	709652.2038	474916.0266	773694.3851	419888.8157	782157.7215	541270.0685	478303.1954	598198.5533	510151.5827	553034.4342	446440.5989	632275.5487	445704.2337	507190.5184	155512.3133	471628.3993	449658.3304	814093.1706	609247.84	602651.068	495890.853	489521.3296	596868.9131	485286.1254	636983.8008	636563.7986	446357.3114	530543.8691	618220.2705	509164.6305	494524.2857	441649.8612	432212.7675	460362.6654	512613.894	481982.0219	530468.9655	541705.0241	438348.0258	432731.4026	450387.5416	463474.5118	440252.9966	300461.6675	575815.8114	786558.2002	787237.042	894578.1306	1001029.993	846474.5646
palmitic_acid	16339.90099	22016.54537	27692.26881	36533.25626	43579.04732	23170.54446	21398.97789	28339.17424	32792.68909	55029.53217	15357.48381	4130.404576	5249.090198	14587.46404	20824.66488	19868.81016	25878.04249	20748.81357	29692.98326	17044.78178	23946.02409	15902.00408	21101.1483	16202.37424	13590.979	8413.284331	8053.73044	9623.00805	6777.825042	9350.561089	8414.584811	12721.79418	18046.91283	13282.44803	11983.31784	12271.33884	11170.64852	12754.3716	11878.41268	14880.60978	13428.57035	11672.99151	11682.71492	12786.50581	7611.067956	6472.096367	6774.59811	4905.307845	6161.46453	8881.574759	12033.2093	12504.49717	22398.90273	25529.05985	27461.65021	34733.53527	16769.19015	13523.34723	15558.44665	19268.85662	9638.368072	6335.147197	10094.47459	11748.5949	23824.425	15014.26624	18996.75351	19547.36524	18559.37035	18681.2352	20965.35278	19644.16005	18373.15869	18221.05699	16351.17529	17857.83307	19175.19802	18717.36156	18758.7655	16094.19055	66873.76303	71619.59299	98692.80738	120143.5163	126837.4622
palmitoleic_acid_1	76330.95757	96141.39715	78786.78035	70152.23376	79190.07156	63705.82306	68732.51711	75342.17408	69199.87165	196311.7937	67678.00554	69068.02869	99558.49259	75415.44327	94713.43465	96831.60855	67001.40715	80419.43727	81656.90478	59573.48501	43532.00925	83923.54315	76277.26223	56953.5283	152918.2583	62666.71591	90634.58467	131373.6283	94615.32378	105526.833	116878.9449	97725.99638	92454.37203	80391.86524	74986.58804	156826.8874	73996.0827	88967.70869	39852.62807	120022.2809	92838.691	39310.82511	86591.31444	84806.90735	26138.46817	60770.41778	41857.78776	88721.51829	78703.21245	101746.7298	87776.55982	90222.56504	103506.746	126510.0126	138567.5971	14380.41684	72119.67687	83666.63269	58814.68654	149490.2862	104506.5159	85945.0699	91772.49916	94142.51502	101226.0042	110198.7286	80590.70413	88883.40731	80397.43929	84457.58434	76959.19629	63762.78542	82857.09967	79890.05686	72930.20877	67935.19107	79186.75914	81525.88844	79842.41587	80025.42017	100186.6331	107408.5433	172323.9799	108244.2339	178906.9287
phenol	6905.091346	8494.572624	7926.080477	7980.438068	8585.512414	8140.506719	7517.40824	6599.015195	12160.96367	524.219623	7653.231132	10271.87923	7932.870494	8051.232648	8063.11377	7513.783033	7790.188126	8069.806419	9121.449287	7668.161011	5909.985547	7519.529108	5803.201554	10443.94921	561.8717867	1001.192504	469.7180509	568.1158249	14326.43381	14906.21154	15720.92722	15267.10432	8356.186141	5919.87727	5237.591156	631.7520587	5789.224729	625.7850054	428.687509	673.6297816	1560.214866	1997.2499	499.3906635	292.5479876	14102.12918	14141.00926	14746.81093	21046.05129	15376.66749	14614.02894	15646.94066	13779.58629	1214.473134	294.0578447	482.1385971	795.0491754	224.9105515	497.2520463	1620.732694	450.5148977	528.3315978	547.2550738	368.144398	1366.413662	348.8581959	893.4255051	6398.658921	6268.821398	6300.286852	6146.006374	6649.647959	6110.004627	6139.975575	6371.670622	6320.107996	6309.830317	5910.469416	6241.061552	5765.052899	5603.138664	536.5722629	875.5387756	578.0252822	504.9673302	656.0400747
phenylacetic_acid	45288.88829	49873.56724	48459.01977	38293.11257	71824.08514	49232.53824	93906.53204	69813.29077	55395.9564	15976.86128	31255.52015	144760.4381	49283.68386	75738.42369	149886.5454	98586.6184	112737.3737	81340.53638	37670.28867	138456.7278	126962.1193	70641.81093	110989.6423	128109.5257	33282.44144	40947.37316	91390.55442	33477.07473	39160.17717	48084.88857	42037.4166	40252.8817	72856.02816	72399.5203	56898.04686	32051.40682	66479.29619	51732.04556	57199.16192	38097.38811	83548.27936	89434.16647	117973.8981	110097.0481	30718.05125	62455.24806	19728.13307	21496.76752	16711.63512	34572.52233	19829.2346	35293.63528	88003.0258	92897.15373	69409.63672	138660.2284	106982.218	57658.97235	34185.12819	56932.0988	55130.66551	94411.06763	94722.1348	88632.93013	131976.5593	148394.1432	91809.25935	89138.19107	84842.34213	61886.49193	62636.58235	58942.81419	48778.23088	119405.7555	120084.4062	111171.9226	105374.3419	98066.06027	88678.99319	72886.11103	67173.65991	70078.27994	23978.03011	18711.94271	59891.65852
phenylalanine	3692.695643	4018.990094	4590.404912	4318.452341	7029.117867	6884.184967	4799.040703	3464.325257	2905.019369	3079.367527	2876.511737	2931.707113	6405.91875	3163.850247	7936.358385	3415.845142	6728.58051	4222.383561	2307.500915	6966.859998	7818.113113	2634.492133	5350.957783	6722.464619	1639.35684	5386.368997	3538.911057	2083.091358	4727.316239	5282.219444	4391.316637	5429.519301	3540.331711	3001.810107	2876.965365	1683.930663	1937.484632	5659.716014	4523.59539	1550.840716	5511.184137	8967.888879	7273.112172	7513.942461	12817.8548	3048.990843	4144.46002	2418.251054	5517.538971	5888.403454	4849.986318	4096.300798	19446.24314	8471.843729	1512.950918	8766.611137	3921.174896	5672.27814	8618.950769	5235.022458	5391.718676	2929.919472	6973.08801	10376.68995	7592.616805	12760.06229	3368.505926	3672.815691	3116.962192	2325.753779	2533.345447	1865.295281	1431.43609	4664.766487	1805.745142	4214.158714	4072.984221	3894.35512	3811.937267	3441.280774	4441.716013	1821.433346	5538.252904	4903.637454	7249.585703
phthalic_acid	7219.053644	7879.882006	7890.371104	5854.847113	7080.420785	9816.111536	5313.88304	6936.536526	5032.661175	8554.926041	2738.615681	5844.721089	4893.679016	2920.402542	5622.506731	6059.459047	6466.615986	6730.766915	5846.565599	6613.94723	3051.05039	5870.726219	5394.87647	5641.707787	11162.9708	4581.214186	7201.606635	9778.390156	5381.33242	5690.092776	6125.719414	4065.004759	6556.880235	10275.19123	9741.556145	10993.37561	9268.437808	11846.25568	11930.23205	16136.20453	12937.8796	9504.699129	17406.37087	16562.83136	8103.870917	5041.348653	8389.595182	7201.409389	6115.32962	5045.373328	4916.345929	3675.120998	17527.46589	16368.59965	15945.28768	14519.48021	10213.04757	10623.59383	4390.952436	8317.803439	10445.59982	14214.85487	14198.57522	10968.83305	11673.03898	16641.89291	8716.833738	8011.745151	8316.046832	7778.114289	8225.695899	7617.052984	7431.942688	9153.635056	10066.97031	9844.221073	8754.864828	9221.191089	8538.936266	7391.741649	17753.89554	16990.92436	14102.27549	12956.72272	21498.45611
pipecolinic_acid	506849.5069	444554.3875	398984.3274	396594.7553	495889.6782	419751.9899	383144.2465	378549.8885	247597.0955	482725.1033	178758.7948	312032.8663	319318.7503	183803.9868	260963.3081	251491.7668	248013.8277	297743.2516	203675.8624	267924.1341	206585.7427	222597.3712	247843.8299	195967.1385	952928.909	341095.0841	538208.4688	868449.0419	423846.1259	434674.7668	417890.6924	427220.8819	243804.106	340642.4697	317903.9157	994868.238	331055.2116	862851.2846	194807.8523	1221695.825	566298.0231	331375.0723	628607.5773	644078.2648	379791.7932	388193.4839	539461.4572	561001.0013	355684.4541	424742.5349	351347.9193	388676.5772	464215.425	375639.3548	361937.5877	668184.0494	638342.5329	508137.5191	145209.7219	332536.063	639911.6529	601388.9334	547310.4942	592639.1397	416219.8191	481092.68	435487.0042	416787.5754	406898.7104	373910.323	367584.586	363777.3607	356308.161	413619.9031	440342.2534	432117.0162	424392.1445	417365.0065	403131.4298	374884.9288	367451.4941	343818.3445	306749.5396	266953.5303	347433.7947
proline	2710.610484	4131.30695	4584.803442	2971.497287	8017.471672	6037.217902	2814.23473	1873.716551	1395.533217	485.325909	1472.729883	4211.408173	1180.058041	2119.255913	4427.9504	2029.461362	2330.905337	2468.367785	1698.443638	3685.676162	3959.527507	1011.884478	2455.88546	3454.381652	1851.46908	4021.106492	2009.288039	4359.43921	6187.500247	6310.346012	5380.745623	6365.950849	1523.397579	1671.454709	947.1272819	3206.586594	967.021637	2024.341727	2265.91969	2503.728413	2663.36038	7312.723942	8906.640891	5611.263946	6675.240111	2331.426619	1979.944463	2990.343695	2102.574004	5128.9983	1885.923734	3780.608443	10523.9289	6619.093194	4844.528624	10017.47914	4025.196026	1241.539757	1112.785672	1221.701972	948.2604972	2991.916201	6055.340616	1207.166524	5856.704516	8853.905727	3137.276316	3116.981461	2898.519066	1764.916696	1780.250937	1716.312787	1342.910871	6168.577961	5754.488348	4679.192471	4015.405366	3324.986038	3357.686193	2680.746935	2562.902561	4273.463071	416.1782032	211.1361659	2450.435401
pseudo_uridine	3014.869753	1875.203155	1415.771619	3293.158195	1992.160296	1403.719988	33542.15575	2092.947697	2671.65	3464.922605	2080.851492	1367.714583	2520.399557	1495.603029	1985.079873	35329.57911	900.2316794	1799.959577	1222.917845	31559.45049	1282.939011	2168.965398	1583.446691	671.1241807	3730.016319	2227.594977	3866.055864	3730.141681	1627.668765	2403.724845	2415.872845	1740.87084	1316.835196	2431.268744	2588.511732	5357.657864	2846.86352	3486.932263	2825.333335	3463.01133	3377.588036	2152.503845	3986.718058	3385.51717	3927.490267	71216.716	5325.295542	4173.183884	5267.232542	2698.600457	2929.653898	2480.109938	3942.522914	4234.991302	4641.066136	2788.290836	2299.710389	4499.653912	2679.200333	4824.837496	4885.488599	4824.263958	5130.872533	4379.296298	3480.203269	2169.431734	2778.674464	3077.052663	2892.988861	2975.396733	2781.306229	3095.046741	3048.274055	2404.131078	2039.409034	2133.250088	2080.036119	2759.499017	2777.983106	3187.769494	1783.170662	1288.553347	1965.28596	2347.130378	1469.80407
putrescine	12042.84525	15690.78681	13631.17798	14201.01982	17287.84714	14912.42464	10965.7867	13064.75678	22374.58094	191.0865077	15230.61943	17121.35647	13315.14309	10285.90799	11726.57075	8591.408853	12496.14199	11415.55261	17342.76187	2769.912775	9999.76067	12706.1855	9362.98913	15586.24184	262.8837878	103.8533017	100.5749238	175.7760074	24633.23345	27920.48834	29417.24647	26974.57963	17985.68183	10172.38485	9574.994992	275.8354059	8966.458631	295.4287351	88.32847026	289.9166149	291.6883937	221.0395146	212.7034308	139.2022231	23998.01087	21973.76159	28608.51957	33574.88012	28926.58885	24945.10322	26782.24708	21904.42953	270.8862008	129.3482292	188.9983301	264.0799381	166.5743772	147.3732078	160.0179925	211.4862511	173.654808	116.3395402	114.9984529	256.2597625	118.8250624	120.1554103	8035.555537	8245.613829	9249.960321	9358.218765	9638.995587	9515.072744	10855.19621	8412.433634	8730.318673	8981.929043	8988.059189	9872.730482	7584.517041	7651.725557	128.0640748	182.4039116	325.2355588	246.3255269	123.4361116
putrescine_minor	2446.549478	2761.529646	2652.296188	2475.087904	3216.013038	3055.64944	2878.85632	2676.512616	3139.169238	3491.979102	2746.889444	3631.920901	3264.517521	3198.767049	3090.79426	3025.693472	2558.134234	2654.366078	3248.945918	3253.131795	2005.813277	3009.458201	2956.795883	3500.395183	3143.322887	1926.537092	2864.727501	2593.910031	3500.07758	3265.584577	3726.234628	3443.689859	3077.041794	2964.364075	3147.24869	3709.318866	3081.736213	4779.251065	1598.156455	4111.060234	2904.162325	2657.737021	3077.894308	2607.622394	3310.242113	5699.334895	4142.362621	3285.667193	3057.66481	3256.85365	3193.453829	3353.268792	3175.012012	2310.587432	2155.159529	2072.60611	1144.935276	2850.982415	1559.074385	2265.362029	4626.585067	3940.236531	3981.634747	4127.612603	2106.09806	2398.685308	2785.206374	2687.905323	2799.666639	2698.57843	2653.103596	2313.103936	2359.280604	3074.741889	2789.84093	2824.425801	2677.416735	3015.068094	2997.729114	2356.036743	3266.44444	3272.847328	2971.820651	2744.770157	3552.21699
salicylic_acid	117764.2779	137748.688	107525.8239	72026.52713	177541.4739	131321.8998	186363.6941	171444.2759	133388.9361	62874.22517	41523.26051	184029.2685	188002.449	98133.67267	112575.7583	117802.9335	132660.427	107074.9934	157630.5558	181239.7093	156183.1718	154212.8411	157603.9864	161001.3442	199796.1917	134605.5479	234261.102	165513.9904	109980.8708	133615.5366	98808.37994	137825.4817	116076.9938	116972.5537	107974.0243	158649.848	111875.9721	85975.58318	119045.5791	105198.1623	230745.5106	175984.2936	296346.3225	279027.5065	161166.4795	55719.43151	175269.1303	161497.1139	125162.0489	103338.6178	79398.86386	128693.1434	162164.8954	256454.7325	217277.6873	427522.2426	324375.1344	208555.354	77143.35293	191114.715	129991.6746	242580.9529	183370.2604	174225.5212	269163.1406	326886.111	149283.5344	137905.8315	142720.0925	134408.0871	137529.1829	129075.6777	123501.8673	156549.7253	156543.6249	148317.5844	145698.9729	149388.2129	141149.912	131535.6759	181782.9016	169334.6713	136780.82	100470.904	172304.2396
serine	2277781.228	2174526.354	2181552.825	2382811.431	2116300.995	2061882.133	2154723.828	2430834.939	2302001.505	3897769.057	2839482.509	1925464.073	1872886.068	2470980.621	2067543.871	2056842.609	2125858.757	2323730.029	2358337.985	2458859.986	2529480.327	2080607.376	2352829.669	2193292.181	3205109.603	2023488.233	3326763.175	3141377.517	1903051.448	1903554.584	1971895.778	1912526.77	2226837.662	1991911.044	2161944.835	3577940.019	2071917.847	3648655.483	1853072.42	3415465.005	2631447.307	2348221.178	2684091.982	2378265.516	2607256.2	2068155.897	2606143.847	1995745.177	1911760.014	2154169.492	2370046.583	2095671.338	3606355.397	2779532.457	2602083.687	2740497.986	2569333.861	2501444.973	1929498.421	2710610.428	2807853.007	2519736.869	2377912.621	2696006.457	2317533.548	2580669.891	2055624.046	2096004.613	2044158.969	2211002.992	2272882.99	2314202.79	2347997.814	1992626.579	2090697.375	2124257.422	2093629.767	2148538.171	2208993.458	2398468.058	3255411.477	3664805.973	3966437.232	4208397.73	3821754.597
stearic_acid	204957.7766	191114.4548	177275.3321	251112.7844	194212.4498	149353.3628	448155.6963	407209.2348	257353.34	170929.4177	121793.9339	689245.5886	1205463.359	349450.2665	97800.2678	93957.26702	83796.08305	83635.50337	57165.88549	52803.8942	41571.78264	747805.0826	80328.46429	110372.993	191625.3574	301678.6719	1059612.084	253454.4356	169719.2631	104148.6368	133471.8534	174584.7305	79848.90257	742264.7816	745212.7675	196017.7598	632751.3366	106620.6671	596460.9608	139475.4726	1821441.36	1010671.604	1569543.66	1675864.497	95902.44293	87752.23445	212009.265	132008.8306	122902.4199	168401.8597	114522.7597	139273.4571	228408.9871	1312463.912	1424791.875	793846.7689	1472266.579	1913082.357	1411687.538	3113732.732	1716061.023	1986210.626	2275479.615	2323472.488	1565279.5	1364292.444	540102.726	530947.8137	508664.1733	508089.5949	537718.6925	524989.3376	537692.1592	515015.2162	588664.6762	482935.2072	510514.9964	523584.0438	504362.1837	474773.7668	183977.8225	158038.6576	137173.8772	206211.4149	177680.568
succinic_acid	58792.73249	44578.19374	43419.79705	35260.53064	52681.29756	44424.91184	57291.6552	46529.83909	49364.25579	176142.8664	44763.81784	78205.07868	62021.96131	36087.48502	73783.51753	59457.09655	60871.29256	56924.37002	62321.73787	78835.2829	71304.05703	55743.45854	64355.11938	60516.77123	183197.2806	93614.99982	156808.4637	177567.7573	47267.26504	57033.42165	49138.90828	49553.5793	66372.18248	59807.44093	60074.8223	167881.4362	60565.32223	184717.1805	80556.74259	184081.0624	129564.168	92247.15744	147875.965	149521.7976	42649.85628	57883.51409	58720.87408	40218.11264	39424.73497	54443.62385	51226.34198	47186.76725	117766.6471	163770.6777	123276.0893	178989.3085	216430.018	127425.873	59282.99608	121022.2695	147912.8508	155386.7637	129036.4784	98008.37658	174991.9936	191668.5197	58316.23824	50490.28287	48685.16594	51012.17292	50993.94081	48307.35864	47198.13923	52997.34825	50256.57119	50794.0334	49511.33726	50073.42273	49236.22478	44011.71567	130949.5692	111223.3909	94902.50293	86541.19548	113950.9608
threonine	111.5848346	503.5945972	1228.822547	429.1389524	384.4628309	601.8124866	5056.106808	3520.315945	4804.755303	1670.738669	5741.99179	8595.72787	13848.64703	13911.43596	12007.24339	5679.397506	11275.32942	8071.288477	13412.70932	12119.38641	12607.96917	11328.31617	11501.94785	13744.57833	206.4709578	196.0376931	187.8872204	219.4772247	333.7900438	513.7385442	949.8245129	478.6205691	8879.231606	9736.649204	9072.283149	280.2843641	9098.950919	75.67632624	153.1026818	414.6233941	64.51674753	342.0849631	205.9776306	203.9647547	741.6933456	5928.009208	652.2910254	990.3387469	606.6249928	637.3578969	478.4445963	471.9985694	519.1985516	1114.814234	234.3193582	278.8290836	224.207706	1398.455115	161.4860475	1119.401645	1415.549799	124.758849	331.5539812	217.8207981	832.5371356	212.2991299	8229.55326	8002.238294	7918.563297	7090.068795	6866.901523	7225.220411	7424.426396	6030.289795	5664.43652	6147.437577	6322.877961	6045.664436	7259.817717	8357.242054	230.1911219	289.2404884	320.6113565	425.791268	302.8756442
threose	144347.1123	136852.5948	108180.4958	100411.5559	150501.1275	95065.75241	118611.1528	111465.6312	73989.79747	66055.05456	32688.26018	113955.7047	69587.03156	42408.39613	148125.551	112485.4353	100260.7705	94870.24489	23956.89335	105350.7955	116962.3586	85437.62769	115514.454	87815.14008	93249.27972	99751.67975	104607.8678	127833.8297	122269.7699	121498.1915	104938.1964	142268.6264	89970.45937	161775.7099	127922.7508	78916.73208	143803.1722	319204.1994	100887.601	283527.7906	110005.598	117664.0702	167504.3721	165081.1819	124345.6361	224631.7719	75655.27195	83919.8056	54495.14518	127693.8259	80590.87908	95199.7245	349139.5808	151707.7921	117684.2459	176992.5551	162376.984	54803.74898	64261.1705	89042.59731	95949.01747	188700.438	171924.9274	153946.2219	194348.2916	242159.5923	128953.6181	127360.1921	116611.3001	84503.18735	81676.59258	73520.70824	64225.88162	171139.4161	164986.7194	152298.8907	146194.1511	141842.1316	129276.2481	102539.3793	239011.3324	250181.2965	61168.94746	37328.87414	193913.5596
tyrosine	13655.6273	16689.43016	16455.71938	20233.7083	28818.64153	11814.0068	6634.71993	6614.78722	4735.290842	970.6518181	4746.382262	10732.19775	8510.510453	5345.180475	6307.212161	3630.428561	2165.187448	5085.682411	1302.652473	4711.837902	5460.631274	5120.045649	4611.462065	4740.515952	5829.701851	6720.125445	10287.37792	12564.58554	16108.02342	13749.48797	10283.50623	21091.41127	2537.766428	3839.920391	2675.577789	8956.865015	2458.85039	2699.607407	4092.552455	4195.263956	7926.47308	24177.51262	27074.70863	13572.58895	4937.985227	5298.93581	8330.868016	3862.398423	7807.597399	9628.172485	4865.552153	10237.67207	13017.21064	7975.853756	4923.599354	18415.36164	16254.70726	6680.565338	1305.100874	2744.402979	3444.679919	6432.351944	11128.71392	4284.1141	7565.957336	9577.049638	8422.897793	8008.576199	9165.624684	5482.76252	7672.965984	5142.910166	5901.124512	14292.28442	14850.3115	10572.30423	8802.367383	7738.243434	8441.362479	5640.895663	4739.991833	10522.09993	992.6620846	1511.383054	5195.745957
uracil	898163.6602	920362.1608	736325.8745	804463.8802	1056353.041	601836.162	690595.3076	739922.4647	686219.1173	1096422.252	641837.1947	595372.5449	747537.3451	428935.457	832890.3968	833721.8313	865123.3676	732863.6568	717456.0235	780828.5478	578172.4208	838013.2367	702404.6074	673898.4599	703099.0501	396391.7162	1160594.833	759703.9039	503407.2828	448355.4099	415432.4837	413627.4632	916952.5527	946035.1954	927142.972	667680.7325	849733.2689	976012.1327	375030.9076	947977.2347	738712.2157	360218.0976	703823.8822	763471.3417	240298.6884	592948.1135	302923.1132	535378.982	333480.8014	355278.0579	399530.7311	377733.6022	678694.0892	961147.6073	883814.048	1300254.465	1317712.265	737975.0487	448358.6705	858765.9895	1015070.238	1145727.099	1003437.67	888673.1629	1361041.307	1534482.631	732988.7185	732253.6058	710597.5608	681797.8805	717642.2599	674419.6411	678892.3892	703063.9768	706896.2513	680509.4623	673679.0754	688853.772	669790.7497	639607.8795	554865.9728	511784.9864	521358.7663	595096.081	637328.0745
valine	39895.39026	31087.96272	24509.23331	18763.03751	67072.69321	24727.00873	36002.74706	57817.08867	47731.45071	112076.4644	19428.17539	15209.98313	59728.43643	17567.03117	56952.21316	27992.70968	41955.57241	58707.28593	59707.787	34711.23297	40500.496	83652.60958	14826.71111	21899.07381	76489.02793	7170.545383	22712.24929	93227.3213	28606.27854	84888.96201	61775.46647	29373.62807	103867.6814	75805.06671	74764.00177	125617.4459	72715.89747	33491.1403	11185.91747	99108.84749	52144.07099	23156.52058	43288.93142	33558.15733	9273.655724	57472.60125	12966.11935	49449.6778	41577.37026	40398.39539	74194.95962	33544.23764	106047.4329	24666.42813	82508.37812	48713.61816	75254.36768	66913.79775	12460.85064	77327.24266	65894.10625	23405.67854	90653.87784	59960.20835	28842.49879	27545.07496	30419.75751	30437.15285	35390.55142	22341.47722	23692.92138	17697.05357	24630.88951	46816.04084	37149.02742	31775.96459	35323.90751	38252.54417	40698.92841	28958.53952	49027.46683	74917.19514	86113.43584	102571.7089	48445.24503
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention_index	quantmass
_1_5_anhydroglucitol	635618	217
_1_monopalmitin	902507	371
_1_monostearin	960911	399
_2_hydroxybutanoic_acid	259826	131
alanine	244959	116
alpha_ketoglutarate	508594	198
aminomalonic_acid	457163	218
arachidiic_acid	856790	117
asparagine_dehydrated	476109	100
benzoic_acid	338781	179
beta_hydroxybutyric_acid	280289	147
capric_acid	452601	229
catechol__likely_	377637	254
citric_acid	619803	273
creatine_major_dehydrated_TMS3	501579	143
enolpyruvate_nist	235895	147
epsilon_caprolactam__likely_	200661	170
fructose	640102	217
fumaric_acid	392268	245
glucose_2	659971	319
glutamine_3TMS_major	601223	156
glycerol_alpha_phosphate	593779	299
glycine	370374	174
glycolic_acid	229350	177
heptadecanoic_acid	751505	117
hexitol	704774	318
isoheptadecanoic_acid_nist	737921	117
isoleucine	360577	158
isothreonic_acid_2	492628	292
lauric_acid_1	548858	117
lauric_acid_2	548658	257
leucine	347456	158
linoleic_acid	777348	337
lysine	665216	156
methionine__likely_	483951	176
methyltetrahydrophenanthrenone2	591810	197
myo_inositol	730658	217
myristic_acid	634958	285
n_methylalanine	288139	130
octadecanol	755925	327
oleic_acid	779249	339
oxalic_acid	260471	147
palmitic_acid	714747	313
palmitoleic_acid_1	706886	129
phenol	219841	151
phenylacetic_acid	367148	164
phenylalanine	536679	218
phthalic_acid	567608	147
pipecolinic_acid	403737	156
proline	365741	142
pseudo_uridine	815915	217
putrescine	588605	174
putrescine_minor	384511	146
salicylic_acid	481513	267
serine	396979	204
stearic_acid	788356	117
succinic_acid	371358	147
threonine	411756	218
threose	445999	205
tyrosine	672235	218
uracil	386386	241
valine	315026	144
METABOLITES_END
#END