#METABOLOMICS WORKBENCH gpoulogiannis_20250528_030006 DATATRACK_ID:5954 STUDY_ID:ST003995 ANALYSIS_ID:AN006584 PROJECT_ID:PR002500
VERSION             	1
CREATED_ON             	June 20, 2025, 10:31 am
#PROJECT
PR:PROJECT_TITLE                 	A machine learning framework to predict cancer metabolomics from gene expression
PR:PROJECT_TITLE                 	data
PR:PROJECT_SUMMARY               	Metabolomics provides a direct functional readout of a tumor’s physiology.
PR:PROJECT_SUMMARY               	Yet, it is lagging behind other omics technologies in facilitating disease
PR:PROJECT_SUMMARY               	monitoring and prognostication. This stems partly from the scarcity of
PR:PROJECT_SUMMARY               	large-scale metabolomic studies, but also the analytical complexities of
PR:PROJECT_SUMMARY               	detecting diverse metabolites with varying physicochemical properties and
PR:PROJECT_SUMMARY               	concentrations. To address this, we developed a machine learning framework using
PR:PROJECT_SUMMARY               	both tumor tissue and cell line samples across multiple cancer types that allows
PR:PROJECT_SUMMARY               	prediction of metabolomics from gene expression data. Two different model types
PR:PROJECT_SUMMARY               	were selected and trained for tissues and cell lines with their generalization
PR:PROJECT_SUMMARY               	capacity validated on independent cohorts, accurately predicting as high as
PR:PROJECT_SUMMARY               	70-80% of tested metabolites. This work offers a scalable and efficient machine
PR:PROJECT_SUMMARY               	learning pipeline to determine metabolic from transcriptomic signatures, opening
PR:PROJECT_SUMMARY               	avenues to reconstruct and study the metabolic landscape of samples across novel
PR:PROJECT_SUMMARY               	and existing datasets lacking direct metabolomics measurements.
PR:INSTITUTE                     	The Institute of Cancer Research London
PR:DEPARTMENT                    	Cell and Molecular Biology
PR:LABORATORY                    	Signalling and Cancer Metabolism
PR:LAST_NAME                     	Poulogiannis
PR:FIRST_NAME                    	George
PR:ADDRESS                       	237 Fulham Road, LONDON, London, SW3 6JB, United Kingdom
PR:EMAIL                         	george.poulogiannis@icr.ac.uk
PR:PHONE                         	+442071535347
PR:FUNDING_SOURCE                	Work in the GP lab was supported by UK Research and Innovation (MR/W012030/1 and
PR:FUNDING_SOURCE                	MC_PC_MR/X013715/1).
#STUDY
ST:STUDY_TITLE                   	A machine learning framework to predict cancer metabolomics from gene expression
ST:STUDY_TITLE                   	data
ST:STUDY_SUMMARY                 	Metabolomics provides a direct functional readout of a tumor’s physiology.
ST:STUDY_SUMMARY                 	Yet, it is lagging behind other omics technologies in facilitating disease
ST:STUDY_SUMMARY                 	monitoring and prognostication. This stems partly from the scarcity of
ST:STUDY_SUMMARY                 	large-scale metabolomic studies, but also the analytical complexities of
ST:STUDY_SUMMARY                 	detecting diverse metabolites with varying physicochemical properties and
ST:STUDY_SUMMARY                 	concentrations. To address this, we developed a machine learning framework using
ST:STUDY_SUMMARY                 	both tumor tissue and cell line samples across multiple cancer types that allows
ST:STUDY_SUMMARY                 	prediction of metabolomics from gene expression data. To validate our models we
ST:STUDY_SUMMARY                 	performed metabolomic analyses to detect metabolite levels in MCF7 (PI3K
ST:STUDY_SUMMARY                 	wild-type (WT) and E545K mutant (MUT)) and MCF10A isogenic cell lines (PI3K WT,
ST:STUDY_SUMMARY                 	E545K and H1047R MUT) for which coupled RNA-Seq data was available. Targeted
ST:STUDY_SUMMARY                 	profiling of 50 metabolites using UHPLC-MS showed that changes in a pool of
ST:STUDY_SUMMARY                 	metabolites between WT and MUT cell lines positively correlated with predictions
ST:STUDY_SUMMARY                 	of the machine learning framework. This work offers a scalable and efficient
ST:STUDY_SUMMARY                 	machine learning pipeline to determine metabolic from transcriptomic signatures,
ST:STUDY_SUMMARY                 	opening avenues to reconstruct and study the metabolic landscape of samples
ST:STUDY_SUMMARY                 	across novel and existing datasets lacking direct metabolomics measurements.
ST:INSTITUTE                     	The Institute of Cancer Research London
ST:DEPARTMENT                    	Cell and Molecular Biology
ST:LABORATORY                    	Signalling and Cancer Metabolism
ST:LAST_NAME                     	Poulogiannis
ST:FIRST_NAME                    	George
ST:ADDRESS                       	237 Fulham Road SW3 6JB LONDON
ST:EMAIL                         	george.poulogiannis@icr.ac.uk
ST:PHONE                         	+442071535347
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	MCF10A WT1	Sample type:MCF10A normal breast epithelial cell line | Sample source:Cultured cells	RAW_FILE_NAME(Raw file name)=MCF10A WT1.d
SUBJECT_SAMPLE_FACTORS           	-	MCF10A WT2	Sample type:MCF10A normal breast epithelial cell line | Sample source:Cultured cells	RAW_FILE_NAME(Raw file name)=MCF10A WT2.d
SUBJECT_SAMPLE_FACTORS           	-	MCF10A WT3	Sample type:MCF10A normal breast epithelial cell line | Sample source:Cultured cells	RAW_FILE_NAME(Raw file name)=MCF10A WT3.d
SUBJECT_SAMPLE_FACTORS           	-	MCF10A WT4	Sample type:MCF10A normal breast epithelial cell line | Sample source:Cultured cells	RAW_FILE_NAME(Raw file name)=MCF10A WT4.d
SUBJECT_SAMPLE_FACTORS           	-	MCF10A WT5	Sample type:MCF10A normal breast epithelial cell line | Sample source:Cultured cells	RAW_FILE_NAME(Raw file name)=MCF10A WT5.d
SUBJECT_SAMPLE_FACTORS           	-	MCF10A E545K1	Sample type:MCF10A normal breast epithelial cell line | Sample source:Cultured cells	RAW_FILE_NAME(Raw file name)=MCF10A E545K1.d
SUBJECT_SAMPLE_FACTORS           	-	MCF10A E545K2	Sample type:MCF10A normal breast epithelial cell line | Sample source:Cultured cells	RAW_FILE_NAME(Raw file name)=MCF10A E545K2.d
SUBJECT_SAMPLE_FACTORS           	-	MCF10A E545K3	Sample type:MCF10A normal breast epithelial cell line | Sample source:Cultured cells	RAW_FILE_NAME(Raw file name)=MCF10A E545K3.d
SUBJECT_SAMPLE_FACTORS           	-	MCF10A E545K4	Sample type:MCF10A normal breast epithelial cell line | Sample source:Cultured cells	RAW_FILE_NAME(Raw file name)=MCF10A E545K4.d
SUBJECT_SAMPLE_FACTORS           	-	MCF10A E545K5	Sample type:MCF10A normal breast epithelial cell line | Sample source:Cultured cells	RAW_FILE_NAME(Raw file name)=MCF10A E545K5.d
SUBJECT_SAMPLE_FACTORS           	-	MCF10A H1047R1	Sample type:MCF10A normal breast epithelial cell line | Sample source:Cultured cells	RAW_FILE_NAME(Raw file name)=MCF10A H1047R1.d
SUBJECT_SAMPLE_FACTORS           	-	MCF10A H1047R2	Sample type:MCF10A normal breast epithelial cell line | Sample source:Cultured cells	RAW_FILE_NAME(Raw file name)=MCF10A H1047R2.d
SUBJECT_SAMPLE_FACTORS           	-	MCF10A H1047R3	Sample type:MCF10A normal breast epithelial cell line | Sample source:Cultured cells	RAW_FILE_NAME(Raw file name)=MCF10A H1047R3.d
SUBJECT_SAMPLE_FACTORS           	-	MCF10A H1047R4	Sample type:MCF10A normal breast epithelial cell line | Sample source:Cultured cells	RAW_FILE_NAME(Raw file name)=MCF10A H1047R4.d
SUBJECT_SAMPLE_FACTORS           	-	MCF10A H1047R5	Sample type:MCF10A normal breast epithelial cell line | Sample source:Cultured cells	RAW_FILE_NAME(Raw file name)=MCF10A H1047R5.d
SUBJECT_SAMPLE_FACTORS           	-	MCF7 WT1	Sample type:MCF7 breast cancer cell line | Sample source:Cultured cells	RAW_FILE_NAME(Raw file name)=MCF7 WT1.d
SUBJECT_SAMPLE_FACTORS           	-	MCF7 WT2	Sample type:MCF7 breast cancer cell line | Sample source:Cultured cells	RAW_FILE_NAME(Raw file name)=MCF7 WT2.d
SUBJECT_SAMPLE_FACTORS           	-	MCF7 WT3	Sample type:MCF7 breast cancer cell line | Sample source:Cultured cells	RAW_FILE_NAME(Raw file name)=MCF7 WT3.d
SUBJECT_SAMPLE_FACTORS           	-	MCF7 WT4	Sample type:MCF7 breast cancer cell line | Sample source:Cultured cells	RAW_FILE_NAME(Raw file name)=MCF7 WT4.d
SUBJECT_SAMPLE_FACTORS           	-	MCF7 WT5	Sample type:MCF7 breast cancer cell line | Sample source:Cultured cells	RAW_FILE_NAME(Raw file name)=MCF7 WT5.d
SUBJECT_SAMPLE_FACTORS           	-	MCF7 MUT1	Sample type:MCF7 breast cancer cell line | Sample source:Cultured cells	RAW_FILE_NAME(Raw file name)=MCF7 MUT1.d
SUBJECT_SAMPLE_FACTORS           	-	MCF7 MUT2	Sample type:MCF7 breast cancer cell line | Sample source:Cultured cells	RAW_FILE_NAME(Raw file name)=MCF7 MUT2.d
SUBJECT_SAMPLE_FACTORS           	-	MCF7 MUT3	Sample type:MCF7 breast cancer cell line | Sample source:Cultured cells	RAW_FILE_NAME(Raw file name)=MCF7 MUT3.d
SUBJECT_SAMPLE_FACTORS           	-	MCF7 MUT4	Sample type:MCF7 breast cancer cell line | Sample source:Cultured cells	RAW_FILE_NAME(Raw file name)=MCF7 MUT4.d
SUBJECT_SAMPLE_FACTORS           	-	MCF7 MUT5	Sample type:MCF7 breast cancer cell line | Sample source:Cultured cells	RAW_FILE_NAME(Raw file name)=MCF7 MUT5.d
#COLLECTION
CO:COLLECTION_SUMMARY            	Isogenic PI3K WT and their respective MUT (E545K and H1047R) MCF10A cells were
CO:COLLECTION_SUMMARY            	cultured in DMEM/F-12 supplemented with 5% horse serum, 20 ng/ml epidermal
CO:COLLECTION_SUMMARY            	growth factor (EGF), 100 ng/ml cholera toxin, 0.5 mg/ml hydrocortisone, 10
CO:COLLECTION_SUMMARY            	µg/mL insulin, 100 IU/mL penicillin and 100 μg/mL streptomycin. (PEST). MCF7
CO:COLLECTION_SUMMARY            	isogenic cells were cultured in DMEM supplemented with 10% FBS, 100 IU/mL
CO:COLLECTION_SUMMARY            	penicillin and 100 μg/mL streptomycin. Five million cells were seeded per 100
CO:COLLECTION_SUMMARY            	mm Petri dish and incubated for 24 hours in full media. The cells were washed
CO:COLLECTION_SUMMARY            	once with ice-cold PBS, snap-frozen in liquid nitrogen and placed on ice.
CO:COLLECTION_PROTOCOL_FILENAME  	ICR_GP_Protocol.pdf
CO:SAMPLE_TYPE                   	Cultured cells
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Metabolites were extracted with 500 μl of extraction buffer (methanol :
SP:SAMPLEPREP_SUMMARY            	acetonitrile : water, 40 : 40 : 20, pre-chilled at -20°C). The samples were
SP:SAMPLEPREP_SUMMARY            	then centrifuged for 10 min at +4°C, 10.000 RPM and the supernatant was
SP:SAMPLEPREP_SUMMARY            	transferred to screw-cap tubes for long-term storage at -80°C. Subsequently,
SP:SAMPLEPREP_SUMMARY            	100 μL of the metabolite solution were mixed with 100 μL of acetonitrile,
SP:SAMPLEPREP_SUMMARY            	vortexed briefly, centrifuged for 10 min at +4°C, 10.000 RPM and finally
SP:SAMPLEPREP_SUMMARY            	transferred into LC-MS V-shaped vials for analysis.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	ICR_GP_Protocol.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Chromatography column: InfinityLab Poroshell 120 HILIC-z column (2.7 μm, 2.1 mm
CH:CHROMATOGRAPHY_SUMMARY        	x 100 mm, PEEK-lined - Agilent: 675775-924). Solvent A: 10 mM ammonium acetate
CH:CHROMATOGRAPHY_SUMMARY        	in water pH 9 supplemented with 2.5 μM InfinityLab Deactivator Additive;
CH:CHROMATOGRAPHY_SUMMARY        	Solvent B: 10 mM ammonium acetate in acetonitrile/water 85:15 (V:V) pH 9
CH:CHROMATOGRAPHY_SUMMARY        	supplemented with 2.5 μM InfinityLab Deactivator Additive
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Agilent 1290 Infinity II
CH:COLUMN_NAME                   	Agilent InfinityLab Poroshell 120 HILIC-z (100 x 2.1mm, 2.7um)
CH:SOLVENT_A                     	100% water; 10 mM ammonium acetate; 2.5 μM InfinityLab Deactivator Additive
CH:SOLVENT_B                     	85% acetonitrile/15% water; 10 mM ammonium acetate; 2.5 μM InfinityLab
CH:SOLVENT_B                     	Deactivator Additive
CH:FLOW_GRADIENT                 	0 minutes, 96%B; 2 minutes, 96%B; 5.5 minutes, 88%B; 8.5 minutes, 88%B; 9
CH:FLOW_GRADIENT                 	minutes, 86%B; 14 minutes, 86%B; 17 minutes, 82%B; 23 minutes, 65%B; 24 minutes,
CH:FLOW_GRADIENT                 	65%B; 24.5 minutes, 96%B; 26 minutes, 96%B and post-time of 3 minutes
CH:FLOW_RATE                     	0.25 mL/minute
CH:COLUMN_TEMPERATURE            	50
CH:METHODS_FILENAME              	ICR_GP_Protocol.pdf
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	ICR_GP_Protocol.pdf
#MS
MS:INSTRUMENT_NAME               	Agilent 6456 QTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Agilent Masshunter Workstation Data Acquisition software was used for data
MS:MS_COMMENTS                   	acquisition. For data analysis, Agilent Profinder B.8.0.00 was used with a
MS:MS_COMMENTS                   	library of pre-determined retention times (+/- 0.20min shift) and accurate mass
MS:MS_COMMENTS                   	(+/- 15ppm shift) for metabolites of interests built using standards. Area was
MS:MS_COMMENTS                   	normalized by dividing it with sample protein content measured by bicinchoninic
MS:MS_COMMENTS                   	acid assay (BCA).
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Normalized Area: Area/ug of protein
MS_METABOLITE_DATA_START
Samples	MCF7 WT1	MCF7 WT2	MCF7 WT3	MCF7 WT4	MCF7 WT5	MCF7 MUT1	MCF7 MUT2	MCF7 MUT3	MCF7 MUT4	MCF7 MUT5	MCF10A WT1	MCF10A WT2	MCF10A WT3	MCF10A WT4	MCF10A WT5	MCF10A E545K1	MCF10A E545K2	MCF10A E545K3	MCF10A E545K4	MCF10A E545K5	MCF10A H1047R1	MCF10A H1047R2	MCF10A H1047R3	MCF10A H1047R4	MCF10A H1047R5
Factors	Sample type:MCF7 breast cancer cell line | Sample source:Cultured cells	Sample type:MCF7 breast cancer cell line | Sample source:Cultured cells	Sample type:MCF7 breast cancer cell line | Sample source:Cultured cells	Sample type:MCF7 breast cancer cell line | Sample source:Cultured cells	Sample type:MCF7 breast cancer cell line | Sample source:Cultured cells	Sample type:MCF7 breast cancer cell line | Sample source:Cultured cells	Sample type:MCF7 breast cancer cell line | Sample source:Cultured cells	Sample type:MCF7 breast cancer cell line | Sample source:Cultured cells	Sample type:MCF7 breast cancer cell line | Sample source:Cultured cells	Sample type:MCF7 breast cancer cell line | Sample source:Cultured cells	Sample type:MCF10A normal breast epithelial cell line | Sample source:Cultured cells	Sample type:MCF10A normal breast epithelial cell line | Sample source:Cultured cells	Sample type:MCF10A normal breast epithelial cell line | Sample source:Cultured cells	Sample type:MCF10A normal breast epithelial cell line | Sample source:Cultured cells	Sample type:MCF10A normal breast epithelial cell line | Sample source:Cultured cells	Sample type:MCF10A normal breast epithelial cell line | Sample source:Cultured cells	Sample type:MCF10A normal breast epithelial cell line | Sample source:Cultured cells	Sample type:MCF10A normal breast epithelial cell line | Sample source:Cultured cells	Sample type:MCF10A normal breast epithelial cell line | Sample source:Cultured cells	Sample type:MCF10A normal breast epithelial cell line | Sample source:Cultured cells	Sample type:MCF10A normal breast epithelial cell line | Sample source:Cultured cells	Sample type:MCF10A normal breast epithelial cell line | Sample source:Cultured cells	Sample type:MCF10A normal breast epithelial cell line | Sample source:Cultured cells	Sample type:MCF10A normal breast epithelial cell line | Sample source:Cultured cells	Sample type:MCF10A normal breast epithelial cell line | Sample source:Cultured cells
Adenine	23002.02245	15809.20593	17583.09266	27882.57643	16193.00157	12817.73665	11008.38866	20433.64156	14985.65951	9379.395922	14629.22014	6513.793736	7193.922041	12724.02216	27169.23955	16517.81915	15044.50838	10122.2128	5970.873512	8455.979517	19815.0605	16573.44958	21383.32365	13478.5524	22782.50568
Glycyldeoxycholic acid	2142.219452	2969.287481	1980.917781	2673.774437	2203.040216	1170.918977	1480.809189	1076.936672	1468.727736	1014.391513	10700.28441	1068.481437	1019.115903	550.0867133	1465.765972	3562.870456	2565.517844	4461.958057	2137.41308	3197.384199	3619.58009	2257.205062	1307.029402	540.4773554	3712.063683
Xanthine	97688.85753	95390.11518	124341.6894	117706.3694	99880.09201	89399.48384	78849.38693	91128.72708	84889.6857	76944.41334	6820.704556	22249.88374	14225.5509	19593.57224	12411.83878	16234.02678	20283.07254	13851.4883	17125.7847	19769.68661	16456.54557	19045.81869	28042.98966	25632.36165	14973.93976
Uracil	27255.49167	15967.10588	17758.27961	21160.45647	13299.01589	36876.56958	59315.20373	30703.18568	51260.94663	40880.7191	43416.75683	79633.37135	53123.12379	87613.67671	41440.97218	36844.12326	61417.29658	32794.83311	89673.56233	71504.32977	70872.41383	50312.44867	79148.88112	71620.41983	62539.20964
Uridine	67257.92592	74292.77568	91271.92887	87363.77507	67873.92094	41606.77756	43568.61321	52898.62579	54458.42409	55338.44789	9307.223501	22817.42708	18777.13703	20645.98644	19581.76985	9322.103515	14848.40845	8812.832671	19621.15134	15076.79781	16074.90252	11796.20714	15953.21976	20623.70446	14099.61997
Allantoin	28046.78955	24371.78692	35725.87145	29368.19183	25316.70132	26003.45911	19464.0804	20291.27503	19963.7545	16806.63207	5135.207194	2257.518379	2192.053009	3716.041097	5827.316917	2918.172924	2326.238019	4054.652097	1777.94637	4957.971178	1168.483904	2420.759766	1519.686345	7960.329587	1832.512565
Guanosine	2567.790792	4203.374962	3014.898206	1758.605657	1664.637469	1841.96879	8125.385068	2239.929464	5462.434794	4190.013117	10178.40671	65751.83795	37166.75297	31220.22119	15704.13476	4706.800299	12484.15106	4050.183223	37589.6637	13999.12056	9189.717906	4391.392213	9883.296572	54028.77421	5588.130465
Phenylalanine	309617.1759	249592.8999	292876.6457	284050.8311	202832.5972	302534.5613	315419.762	296431.3198	287387.2829	278538.6886	688933.5808	734192.2798	518907.6756	605856.3431	418008.3202	489578.0711	433003.5942	316953.943	448479.6899	318491.9192	271063.8698	232233.9808	277659.3908	318509.1055	177923.4558
Leucine	130700.2221	150673.9389	124017.8923	159257.5468	184981.2697	195118.9119	193846.9054	170285.2307	45600.3366	61439.10157	94452.35012	146850.0586	5447.022639	12862.08833	49098.46389	60251.58624	56119.96562	52621.73819	76455.7605	61703.47505	69449.12734	91670.58222	83718.1907	48062.1719	75923.54492
Methionine	441523.0464	503829.4771	494630.6803	636148.4225	561874.8936	54951.76081	157630.8856	196452.7546	311574.6778	391121.8818	320722.8	14286.42672	46907.39857	50126.8851	100950.7062	283604.6181	298450.1873	197052.5594	77291.30072	59690.60497	250635.638	294068.6379	327835.9269	217870.6126	215509.6664
Betaine	1733758.713	1559545.875	1826012.338	1766981.398	1341715.6	1576341.395	1787294.754	1608938.617	1715356.942	1608146.766	739666.7971	642441.2153	671689.9377	974603.3777	762471.9449	707717.1752	1044014.106	634023.2256	907871.9984	790521.007	959732.82	767410.404	1030542.859	961133.2552	662127.2162
Urate	6447.005587	7892.928564	9198.966069	7756.437926	7086.038254	19083.72603	12719.57516	11969.07634	11075.08512	8100.747809	2670.64988	4140.648641	269.028617	2602.488865	1922.976733	2334.473448	2960.66657	2001.310817	6198.223676	3494.623409	8963.050162	2395.142764	2690.013713	7758.447273	2489.310155
Hypoxanthine	356654.0673	302245.4027	333408.1279	315654.1496	245050.6911	488142.9875	440104.3732	356923.9667	347193.2889	282428.3051	201136.635	220727.5374	155284.3782	223425.8237	197711.5169	174670.7435	232915.5295	185970.6026	266750.2116	236405.3447	280817.1258	212180.2785	194856.8601	203584.2919	187463.6544
AMP	120214.7398	104578.3849	111558.0744	118960.2006	91686.54115	57166.97417	69358.13912	72922.7986	86272.54888	87099.36572	23986.26187	34914.27278	37134.0177	52202.23346	43508.54891	25818.94106	45734.04166	25786.57439	49019.58914	40766.93943	62646.19741	35524.77625	54847.25892	57529.76727	41230.24682
Valine	1733758.713	1559545.875	1831531.514	1766981.398	1341715.6	1576341.395	1787294.754	1608938.617	1715356.942	1608146.766	739666.7971	642441.2153	674037.5409	977934.7782	762471.9449	707717.1752	1044014.106	634023.2256	911364.8119	790521.007	960929.9061	767410.404	1026571.358	961133.2552	662127.2162
Creatinine	506556.9899	393226.7325	450923.4235	462481.7016	347602.5855	358192.6535	468760.9513	431539.1233	460796.9452	393970.2906	240526.4379	258709.7146	256650.9953	315868.627	311107.2855	206710.5128	317587.8341	232463.1735	389887.8455	315332.1924	413650.4994	312590.6687	442984.9987	417213.6231	368660.3133
Kynurenic acid	36396.33616	4993.909147	34935.24992	29832.97213	27719.01864	21047.28376	24665.04379	1920.442312	2080.175912	1353.757233	14876.34628	17699.27978	24577.50466	27270.82883	3117.41619		3294.62622	3573.184106	35802.26017	36787.74206	31599.35294	24792.19079	33808.25299	32718.31934	30347.58279
Tyrosine	571544.9277	509119.9751	615920.7514	597317.5279	431025.9352	675884.4309	695566.2762	672430.1347	647086.6315	586631.0034	326033.1223	355388.5686	322635.7387	432538.4253	331740.0163	379314.6767	425816.8794	346494.6909	405073.5881	424125.6571	400726.6057	368290.0069	391163.7532	399738.4542	339941.3263
Taurine	3762507.186	3267897.638	3952858.332	3715447.083	2992985.193	1900435.634	1879838.027	1669406.289	1834208.732	1735579.53	1551264.176	1780438.087	1400874.08	1911529.394	1610569.589	1550633.836	1947908.285	1517804.593	2320524.723	2103221.28	2437210.1	1998360.927	2331387.564	2216663.904	1931492.136
Serine	503252.5844	390227.1507	448192.2212	458749.9763	345374.5824	356399.9258	456192.4467	430646.583	459664.2389	391967.5268	227930.2868	250099.7204	251125.1314	307212.0729	307264.2759	195817.7093	305818.4683	216032.5064	379956.2182	300999.2331	407060.6839	295078.3043	438579.95	412654.3015	363048.4561
Threonine	4207102.066	3528768.525	4305792.886	3852726.036	2893813.492	3644313.164	3863039.138	3391449.144	3469137.15	3027689.946	2158582.558	4079239.199	2807926.886	3750923.533	2743669.488	2297981.47	3323969.488	2177972.755	4350068.851	3633677.306	3144994.478	2123949.64	2968634.387	3117339.222	2112490.519
Glycine	194667.6565	169179.7833	199590.3814	180301.3537	132607.8447	186539.4181	191958.4896	163510.0794	162371.1541	144036.3828	101609.6456	192485.9784	132452.966	179717.9651	132399.559	116439.7719	165564.8937	111297.8433	213982.6548	180377.8692	154836.7827	104469.512	143188.3646	154709.3326	105974.6272
Creatine	88960.04449	74562.02575	91200.53312	84731.58544	67355.72957	34586.5862	43492.66274	43442.84161	45038.10024	44484.08416	9587.292086	11736.04505	8661.418972	15684.70522	7392.052933	6375.486462	10799.50313	6766.407506	12415.36167	8234.583906	12578.14363	8406.505386	14809.10691	15503.1914	8674.423752
Lactic Acid		18821.86602	20438.68711	19865.7979	19876.57842	5085.38153	6103.718593	6044.401825	7251.134138	8632.010361	23395.14724	8767.315799	11567.8271	17139.80592	16364.75279	24965.4009	25835.37553	25770.18852	16866.09104	23588.73446	24000.14156	7744.873589	20657.719	17969.19901	6382.39346
Alanine	52588.54392	45906.39918	55241.52463	49553.9428	39314.10897	9143.997884	12899.08816	13880.11102	12526.13151	30810.0005	5982.810552	17447.37872	9671.544201	15223.83647	8748.685507	6146.851907	9348.763875	5577.580574	3153.868803	3844.011704	11279.08041	8326.182479	12838.14422	12753.24198	7615.434079
Asparagine	51896.4388	40656.17046	46107.74258	41249.25196	35827.2562	108727.0252	134223.4016	119355.0667	126322.2716	110207.8722	59706.62302	56478.38885	40024.34635	55726.5376	44394.30276	70297.12236	81305.00976	71692.65872	87401.57384	81131.49525	77296.41138	65417.84698	68558.71656	68297.88628	62686.38141
Glutamine	3345207.519	2959422.022	3702066.027	3482114.418	2545233.173	2325690.466	2384081.306	2213447.292	2409872.221	2438048.004	2522623.288	3053994.627	2213974.75	3156491.057	2373866.448	2679096.562	3526375.576	2631657.649	3831875.695	3613981.771	2920098.014	2302373.372	2882026.129	2800282.252	2093065.919
Glutathione (GSH)	896925.5233	967540.6188	964814.8395	845459.763	2007.947229	3274.77408	340932.6828	364444.9602	6029.224298	412501.8026	3426.476739	753.6384155	321.6471104	168.6351802	969717.9499	1102258.546	1445.894683	1071284.794	1545740.711	491.6611558	1109611.328	932124.3485	350.703312	1001723.79	905686.7938
Histidine	3343454.515	2951346.441	3455229.03	3122575.57	2530818.276	2147081.419	2317564.822	2097607.599	2278386.542	2116797.208	1805750.929	3209325.599	2192184.584	3118462.113	2400389.088	2072415.96	3116408.142	2081151.616	3539445.98	3458613.037	2888942.276	2102028.618	2948678.159	3059625.977	2012502.73
Proline	267789.6248	252168.8045	295294.6659	262784.9356	229149.3007	127840.6783	107447.9729	96942.30358	116861.2352	123509.0799	153764.3573	214290.7393	143596.733	205211.9019	141421.7439	289378.9925	324768.2299	295713.3841	360709.4759	359087.7081	254476.8384	211924.4838	227929.4259	221385.9461	183249.2654
Serotonin	2698.252457	1900.341032	3519.779445	4471.692509	2039.718097	397.5942253	1834.125915	1499.467821	1569.427919	1681.488013	625.4441247			1699.57504		1037.615856	2071.792571	933.3562914	1675.336167	571.2070227	1716.318811	1058.179234	1624.964555	1728.985785	851.8375215
Citrulline	30552.64097	25745.52386	37894.95008	35951.24128	21524.76312	24197.63236	19710.78966	15729.01474	17443.1386	16906.1666	4918.596163	23681.3638	12580.48816	19965.37859	11254.12758	6602.715034	15825.32731	7110.936424	21384.72283	19471.81273	14197.15889	7934.608306	17297.21836	16720.14182	9296.129088
Homocystine	548511.6363	364666.4223	484541.9406	464906.4217	273771.9104	471982.9096	501800.996	448147.5145	436944.6611	364766.2307	96707.694	365280.181	202790.1752	347374.9368	209508.9984	139661.645	305318.3187	129165.679	473686.0517	340061.7542	321513.2862	134058.4629	297838.5267	294474.036	7787.162134
Aspartate	402300.0158	366651.5874	400439.7814	367769.4591	308835.1056	135851.4291	144449.5523	158109.9986	162847.1844	172120.6195	54887.43213	82586.31515	53887.38868	82375.25196	69621.99118	74553.89978	100531.9652	73649.17439	109337.1763	113994.8335	98037.21099	73073.9525	93685.25613	87333.85884	64617.69983
alphaKetoglutarate	7764.713295	5864.464691	7922.019902	6042.901414	3982.917999	694.2202336	840.5761665	577.0802247	834.0585673	1079.897823	2366.307914	8481.579272	5454.111439	9444.892415	6315.228017	5131.83994	12794.94101	4808.083002	17217.23545	16544.27096	9118.212411	3894.159637	7658.926787	6954.742149	3894.410671
GABA	544294.5228	541734.8486	614872.4604	596563.4719	462139.1888	345692.546	335668.4678	296291.965	329298.5551	327368.3036	750681.1329	1135009.226	817277.01	1179526.391	857727.3176	760049.9376	1137513.962	720700.5514	1312915.891	1249652.029	1160816.459	792616.1264	1097400.152	1033130.511	819518.1356
UMP	40374.96813	13250.22187	52529.2721	119803.486	12826.99156	9156.746396	42681.1519	21303.81343	16893.4613	13515.09937	19470.37266	14080.01704	4258.121323	139417.1906	4534.327969	125134.9149	129296.6229	113042.9386	11123.51341	6487.853987	127156.3047	22320.47852	28532.15944	116616.6734	5394.915663
Succinic acid	21859.5852	48735.00276	33638.5677	35891.09859	58497.25983	13187.06105	15667.76813	19037.42078	17390.70165	19268.69711	17608.02638	59935.66762	43847.68792	41580.31727	39207.34726	30580.68287	41099.04822	24867.68874	50509.09209	68174.93328	40447.7139	31416.01557	44323.05078	46833.9881	34057.98726
Glutamic acid	890585.5651	938346.0487	1051564.067	1018735.632	813347.6969	482064.1144	486581.0761	440481.6164	500546.0472	509973.0008	1434089.745	1856104.116	1366785.596	1940450.949	1513765.672	1433248.811	1984719.359	1426536.883	2203798.193	2155198.581	1967941.131	1438378.52	1831274.139	1724010.987	1453793.799
NADH	44914.34589	25996.44957	42543.93051	38646.30047	18997.48985	40758.14097	21758.0267	32554.69511	37547.69882	29839.00094	8560.41247	16147.37743	14509.67923	28485.65551	12406.79215	12108.5466	29061.01923	14917.20839	32671.84513	31346.88939	29706.93432	13930.01895	31271.7455	25210.99008	14729.53838
NAD	12698.01945	7951.152785	13662.22316	12548.15925	5677.340657	11864.72162	7041.213783	9338.797941	10418.63679	8320.337393		5576.458038	4348.662017	9669.298548	3596.28541	4691.442633	8669.259723	7603.257395	9694.158012	9619.33782	8478.775695	4521.541596	10666.79163	8986.710744	5515.291222
Thymine	850615.2227	590604.3287	74.77683524	776221.7381	482376.8063	790590.1259	786636.7334	702853.7311	700030.3412	22.83157895	682.428777	505.2674344	307671.3389	444885.4296	3.224236549	298425.307	513743.3685	278512.6874	650031.8515	144.3884418	455669.0909	266870.701	443897.3819	449000.1289	278113.5022
Malic acid	2567950.951	1640272.354	2200091.595	1871641.121	1356787.261	1723338.593	945135.0113	2108464.782	2508575.362	2605629.203	721490.1957	2233427.126	1833820.6	2612776.544	1916138.408	886061.9699	2831856.616	901252.1121	3036168.47	2903107.015	2907422.941	1428705.615	2697089.955	2826703.739	1765573.798
Fumaric acid	1391936.132	937385.4969	1214162.089	1087192.484	779442.5073	893798.7026	444366.0421	1079884.881	1265175.177	812340.4466	427366.976	1214627.611	1030254.425	1446099.874	1100619.921	528447.2432	1614490.174	516156.3501	1695151.569	1856564.039	1638349.126	848271.0806	1511392.388	1566271.349	1038044.243
Cystathionine	114626.7315	74186.15442	110902.7746	112788.303	51860.55243	553918.0121	565082.5441	478838.5177	457551.2425	377129.192	1053.811511	110.6979272	1195.41379		491.4857974	968.2900524					1065.94596	623.2532122	620.5785009		344.7834768
Ornithine	59448.17941	55241.04221	77913.37357	67391.55338	45407.66219	40071.50611	31549.20101	32070.33756	33742.22598	31343.65379	35230.15444	138850.6347	77805.40438	125497.5544	73104.51711	65243.58489	126345.1189	59699.58366	143012.2371	151436.5018	88081.96367	58743.82038	118472.4352	125404.2902	49873.80929
Arginine	160682.617	156412.6452	213726.4271	184916.3585	130623.442	107976.0741	84280.69304	85193.90044	89052.99706	88684.46702	94586.31607	381690.0497	214550.8407	343791.0503	197703.246	173375.7245	332154.4147	159258.3329	383086.2549	409180.1311	245170.4684	157541.8408	327895.4977	339526.6159	140045.8052
Phosphocreatine	57519.53109	26704.15462	50877.65546	47938.34646	19524.19127	59378.71356	60987.49806	45923.03787	50121.4106	44576.52615	2356.945324	14339.11147	6746.808928	15301.69801	6501.252448	1648.461631	8121.506919	2451.603091	13255.63048	7954.692465	13177.57466	3632.453342	12349.05845	11181.3643	4631.1821
Lysine	1964300.111	1770921.594	2646350.076	2416454.003	1532717.024	3212702.657	2633757.929	2591607.053	2540306.961	2211152.235	292955.67	1617129.404	854995.8825	1416018.407	780221.297	625003.3795	1439037.926	548174.2375	1648199.977	1767400.421	917490.365	502318.6302	1323436.334	1384768.154	431453.9625
Acetylcholine	74.88080704						29.44594401			30.04364839	309.6589928	54.6829111	45.58732563	77.23926842	52.84944256	89.22587883							68.98117374		
Glutathione (GSSG)	124394.7495	94133.27001	167165.3057	172341.5365	86944.17175	194039.9734	136970.3172	207031.7353	134900.7207	97927.90945	5696.731415	71239.37798	35240.27063	66038.01883	38461.91779	32316.53179	125193.5847	28393.73687	268179.9453	187324.3813	109314.7959	31340.38443	183060.4072	156137.5663	44535.30671
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Formula	Mass	Retention time	PubChemID	KEGG ID	CAS
Adenine	C5H5N5	135.13	1.1	190	D00034	73-24-5
Glycyldeoxycholic acid	C26H43NO5	449.6 	1.2	3035026  	C05464	360-65-6
Xanthine	C5H4N4O2	152.11 	1.6	1188	C00385	69-89-6
Uracil	C4H4N2O2	112.09 	1.6	1174	C00106	66-22-8
Uridine	C9H12N2O6	244.2	1.7	6029	C00299	58-96-8
Allantoin	C4H6N4O3	158.12 	1.7	204	C01551	97-59-6
Guanosine	C10H13N5O5	283.24 	2	135398635	C00387	118-00-3
Phenylalanine	C9H11NO2	165.19 	2	6140	D00021	63-91-2
Leucine	C6H13NO2	131.17	2.2	6106	C00123	61-90-5
Methionine	C5H11NO2S	149.21 	2.6	6137	C00073	63-68-3
Betaine	C5H11NO2	117.15 	2.6	247	C00719	107-43-7
Urate	C5H4N4O3	168.11 	2.7	1175	C00366	69-93-2
Hypoxanthine	C5H4N4O	136.11 	2.8	135398638	C00262	68-94-0
AMP	C10H14N5O6P	347.22 	2.8	6083	C00020	61-19-8
Valine	C5H11NO2	117.15 	2.9	6287	C00183	72-18-4
Creatinine	C4H7N3O	113.12 	2.9	588	C00791	60-27-5
Kynurenic acid	C10H7NO3	189.17 	2.9	3845	C01717	492-27-3
Tyrosine	C9H11NO3	181.19 	3	6057	C00082	60-18-4
Taurine	C2H7NO3S	125.15 	3.2	1123	C00245	107-35-7
Serine	C5H9NO2	105.09 	3.2	5951	C00065	56-45-1
Threonine	C4H9NO3	119.12 	3.9	6288	C00188	72-19-5
Glycine	C2H5NO2	75.07 	3.9	750	C00037	56-40-6
Creatine	C4H9N3O2	131.13 	4.2	586	C00300	57-00-1
Lactic Acid	C3H6O3	90.08 	4.4	612	D00111	50-21-5
Alanine	C3H7NO2	89.09 	4.4	5950	C00041	56-41-7
Asparagine	C4H8N2O3	132.12 	4.8	6267	C00152	70-47-3
Glutamine	C5H10N2O3	146.14 	4.8	5961	C00064	56-85-9
Glutathione (GSH)	C10H17N3O6S	307.33 	4.8	124886	C02471	70-18-8
Histidine	C6H9N3O2	155.15 	4.9	6274	C00135	71-00-1
Proline	C3H7NO3	115.13 	5.2	145742	D00035	147-85-3
Serotonin	C10H12N2O	176.21 	5.8	5202	C00780	50-67-9
Citrulline	C6H13N3O3	175.19 	5.8	9750	C00327	372-75-8
Homocystine	C8H16N2O4S2	268.4 	6	10010	C20788	462-10-2
Aspartate	C4H7NO4	133.10 	7	5960	C00049	56-84-8
alphaKetoglutarate	C5H6O5	146.10 	7	51	C00026	328-50-7
GABA	C4H9NO2	103.12 	7.1	119	C00334	56-12-2
UMP	C9H13N2O9P	324.18 	7.1	6030	C00105	58-97-9
Succinic acid	C4H6O4	118.09 	7.3	1110	C00042	110-15-6
Glutamic acid	C5H9NO4	147.13 	7.6	33032	C00025	56-86-0
NADH	C21H27N7O14P2	665.4 	7.8	439153	C00004	58-68-4
NAD	C21H28N7O14P2	663.4 	7.8	5892	C00003                      	53-84-9
Thymine	C5H6N2O2	126.11 	7.9	1135	C00178	65-71-4
Malic acid	C4H6O5	134.09 	8.4	525	C00711	6915-15-7
Fumaric acid	C4H4O4	116.07 	8.4	444972	C00122	110-17-8
Cystathionine	C7H14N2O4S	222.26 	10.1	834	C00542	535-34-2
Ornithine	C5H12N2O2	132.16 	10.8	6262	C00077	70-26-8
Arginine	C6H14N4O2	174.20 	10.8	6322	C00062	74-79-3
Phosphocreatine	C4H10N3O5P	211.11 	11.8	9548602	C02305	67-07-2
Lysine	C6H14N2O2	146.19 	12	5962	C00047	56-87-1
Acetylcholine	C7H16N2	146.21 	14.8	187	C01996	51-84-3
Glutathione (GSSG)	C20H32N6O12S2	612.6 	19.1	65359	D00031	27025-41-8
METABOLITES_END
#END