#METABOLOMICS WORKBENCH D1gEstiBLE_Bitz_20240506_152624 DATATRACK_ID:4818 STUDY_ID:ST003193 ANALYSIS_ID:AN005241 PROJECT_ID:PR001989
VERSION             	1
CREATED_ON             	May 7, 2024, 10:01 am
#PROJECT
PR:PROJECT_TITLE                 	Proteo-metabolomics and patient tumor slice functional studies point to the
PR:PROJECT_TITLE                 	centrality of amino acids for re-wired mitochondria in fibrolamellar carcinoma
PR:PROJECT_TYPE                  	LC-MS quantitative analysis
PR:PROJECT_SUMMARY               	Fibrolamellar carcinoma (FLC) is a rare, early-onset liver cancer. The five-year
PR:PROJECT_SUMMARY               	survival rate is low, and there is a critical need for new therapeutics. The
PR:PROJECT_SUMMARY               	primary driver in FLC is the fusion oncoprotein, DNAJ-PKAc, which remains
PR:PROJECT_SUMMARY               	challenging to target therapeutically. It is critical, therefore, to expand
PR:PROJECT_SUMMARY               	understanding of the FLC molecular landscape to identify druggable
PR:PROJECT_SUMMARY               	pathways/targets. To date, only one study has attempted to characterize the FLC
PR:PROJECT_SUMMARY               	proteome and metabolome, but with modest sample size (proteomics—n = 16
PR:PROJECT_SUMMARY               	patient samples; metabolomics—n = 10 patient samples) and protein detection (n
PR:PROJECT_SUMMARY               	= 4620 proteins). We have performed the most comprehensive characterization of
PR:PROJECT_SUMMARY               	FLC in both proteomics (n = 23 patient samples; n = 8485 proteins) and
PR:PROJECT_SUMMARY               	metabolomics (n = 26 patient samples; n = 135 metabolites). Additionally, we
PR:PROJECT_SUMMARY               	have conducted respirometry analyses as well as RNAi- and small molecule
PR:PROJECT_SUMMARY               	inhibitor-mediated loss of function assays in FLC tumors and non-malignant liver
PR:PROJECT_SUMMARY               	tissue from patients. We propose a model of cellular energetics in FLC that
PR:PROJECT_SUMMARY               	centers on amino acids. Our model points to proline anabolism that is very
PR:PROJECT_SUMMARY               	likely mediated by ornithine aminotransferase hyperactivity and ornithine
PR:PROJECT_SUMMARY               	transcarbamylase hypoactivity with serine and glutamine catabolism providing the
PR:PROJECT_SUMMARY               	starting substrate. The metabolic rewiring in FLC proposed by our model, with a
PR:PROJECT_SUMMARY               	particular emphasis on mitochondria, can be exploited for therapeutic
PR:PROJECT_SUMMARY               	vulnerabilities.
PR:INSTITUTE                     	Cornell University
PR:DEPARTMENT                    	Biomedical Sciences
PR:LABORATORY                    	Praveen Sethupathy
PR:LAST_NAME                     	Long Jr.
PR:FIRST_NAME                    	Donald
PR:ADDRESS                       	618 Tower Road, Ithaca, New York, 14853, USA
PR:EMAIL                         	dl964@cornell.edu
PR:PHONE                         	4355312013
PR:FUNDING_SOURCE                	Fibrolamellar Carcinoma Foundation
PR:CONTRIBUTORS                  	Guoan Zhang (Weill Cornell)
#STUDY
ST:STUDY_TITLE                   	Metabolomics study on frozen tissue derived from the tumor and adjacent
ST:STUDY_TITLE                   	non-malignant liver tissue (NML) of patient afflicted with fibrolamellar
ST:STUDY_TITLE                   	carinoma (FLC)
ST:STUDY_TYPE                    	LC-MS quantitative analysis
ST:STUDY_SUMMARY                 	Fibrolamellar carcinoma (FLC) is a rare, early-onset liver cancer. The five-year
ST:STUDY_SUMMARY                 	survival rate is low, and there is a critical need for new therapeutics. The
ST:STUDY_SUMMARY                 	primary driver in FLC is the fusion oncoprotein, DNAJ-PKAc, which remains
ST:STUDY_SUMMARY                 	challenging to target therapeutically. It is critical, therefore, to expand
ST:STUDY_SUMMARY                 	understanding of the FLC molecular landscape to identify druggable
ST:STUDY_SUMMARY                 	pathways/targets. To date, only one study has attempted to characterize the FLC
ST:STUDY_SUMMARY                 	proteome and metabolome, but with modest sample size (proteomics—n = 16
ST:STUDY_SUMMARY                 	patient samples; metabolomics—n = 10 patient samples) and protein detection (n
ST:STUDY_SUMMARY                 	= 4620 proteins). We have performed the most comprehensive characterization of
ST:STUDY_SUMMARY                 	FLC in both proteomics (n = 23 patient samples; n = 8485 proteins) and
ST:STUDY_SUMMARY                 	metabolomics (n = 26 patient samples; n = 135 metabolites). Targeted
ST:STUDY_SUMMARY                 	metabolomics on central carbon metabolism (polar metabolite extraction) was
ST:STUDY_SUMMARY                 	performed followed by extensive quantitative and qualitative assessment of its
ST:STUDY_SUMMARY                 	relationship with the proteome of FLC to gain insight on how the metabolic
ST:STUDY_SUMMARY                 	network is constructed in this cancer. Frozen patient tissue was derived from
ST:STUDY_SUMMARY                 	both primary and metastatic tumors as well as adjacent non-malignant liver
ST:STUDY_SUMMARY                 	tissue (NML). Primary and metastatic tumors served as our FLC cohort while NMLs
ST:STUDY_SUMMARY                 	served as our control cohort.
ST:INSTITUTE                     	Cornell University
ST:DEPARTMENT                    	Biomedical Sciences
ST:LABORATORY                    	Praveen Sethupathy
ST:LAST_NAME                     	Long Jr.
ST:FIRST_NAME                    	Donald
ST:ADDRESS                       	618 Tower Road, Ithaca, New York, 14853, USA
ST:EMAIL                         	dl964@cornell.edu
ST:PHONE                         	4355312013
ST:NUM_GROUPS                    	2
ST:TOTAL_SUBJECTS                	26
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:AGE_OR_AGE_RANGE              	15-54
SU:GENDER                        	Male and female
#FACTORS
#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           	-	FLC27_XDGP	Sample source:Lymph Node | Cohort:FLC | Tissue Classification (via Physician):Met	RAW_FILE_NAME(Raw file name)=AF470MLN_1.mzML; DP Detection Method=Western; DP Status=Positive; Batch=1; Gender=F; Tumor Site=Lymph Node; Age=18; Tumor Repository=Rush University Medical Center
SUBJECT_SAMPLE_FACTORS           	-	FLC20_ZDNV	Sample source:Lymph Node | Cohort:FLC | Tissue Classification (via Physician):Met	RAW_FILE_NAME(Raw file name)=AF470MLN_3.mzML; DP Detection Method=Western; DP Status=Positive; Batch=1; Gender=M; Tumor Site=Lymph Node; Age=19; Tumor Repository=WVU Medicine Ruby Memorial Hospital
SUBJECT_SAMPLE_FACTORS           	-	FLC27_BWSX	Sample source:Liver | Cohort:NML | Tissue Classification (via Physician):NML	RAW_FILE_NAME(Raw file name)=AF470NML_2.mzML; DP Detection Method=Western; DP Status=Negative; Batch=1; Gender=F; Tumor Site=Liver; Age=18; Tumor Repository=Rush University Medical Center
SUBJECT_SAMPLE_FACTORS           	-	FLC24_DJZW	Sample source:Liver | Cohort:FLC | Tissue Classification (via Physician):Pri	RAW_FILE_NAME(Raw file name)=AF470MLN_2.mzML; DP Detection Method=Western; DP Status=Positive; Batch=1; Gender=Unknown; Tumor Site=Liver; Age=Unknown; Tumor Repository=UCHealth University of Colorado Hospital
SUBJECT_SAMPLE_FACTORS           	-	FLC26_YJEE	Sample source:Liver | Cohort:FLC | Tissue Classification (via Physician):Pri	RAW_FILE_NAME(Raw file name)=AF470PT_2.mzML; DP Detection Method=Western; DP Status=Positive; Batch=1; Gender=M; Tumor Site=Liver; Age=18; Tumor Repository=WVU Medicine Ruby Memorial Hospital
SUBJECT_SAMPLE_FACTORS           	-	FLC18_MKZC	Sample source:Liver | Cohort:FLC | Tissue Classification (via Physician):Pri	RAW_FILE_NAME(Raw file name)=AF470PT_1.mzML; DP Detection Method=Western; DP Status=Positive; Batch=1; Gender=F; Tumor Site=Liver; Age=15; Tumor Repository=UCLA Medical Center
SUBJECT_SAMPLE_FACTORS           	-	FLC25_UYHR	Sample source:Lymph Node | Cohort:FLC | Tissue Classification (via Physician):Met	RAW_FILE_NAME(Raw file name)=AF518MLN_2.mzML; DP Detection Method=Western; DP Status=Positive; Batch=2; Gender=F; Tumor Site=Lymph Node; Age=22; Tumor Repository=University of Chicago Medical Center
SUBJECT_SAMPLE_FACTORS           	-	FLC15_AWTJ	Sample source:Liver | Cohort:FLC | Tissue Classification (via Physician):Met	RAW_FILE_NAME(Raw file name)=AF518MLN_3.mzML; DP Detection Method=STAR Fusion; DP Status=Positive; Batch=2; Gender=F; Tumor Site=Liver; Age=48; Tumor Repository=UPMC Children's Hospital of Pittsburgh
SUBJECT_SAMPLE_FACTORS           	-	FLC28_RKXK	Sample source:Lymph Node | Cohort:FLC | Tissue Classification (via Physician):Met	RAW_FILE_NAME(Raw file name)=AF518MLN_5.mzML; DP Detection Method=STAR Fusion; DP Status=Positive; Batch=2; Gender=F; Tumor Site=Lymph Node; Age=30; Tumor Repository=Unknown
SUBJECT_SAMPLE_FACTORS           	-	FLC26_ICBQ	Sample source:Liver | Cohort:NML | Tissue Classification (via Physician):NML	RAW_FILE_NAME(Raw file name)=AF518NML_1.mzML; DP Detection Method=Western; DP Status=Negative; Batch=2; Gender=Unknown; Tumor Site=Liver; Age=Unknown; Tumor Repository=WVU Medicine Ruby Memorial Hospital
SUBJECT_SAMPLE_FACTORS           	-	FLC11_WHAY	Sample source:Liver | Cohort:FLC | Tissue Classification (via Physician):Pri	RAW_FILE_NAME(Raw file name)=AF518Primary_3.mzML; DP Detection Method=Western; DP Status=Positive; Batch=2; Gender=Unknown; Tumor Site=Liver; Age=Unknown; Tumor Repository=The Sydney Children's Hospital Network
SUBJECT_SAMPLE_FACTORS           	-	FLC07_LFOC	Sample source:Liver | Cohort:FLC | Tissue Classification (via Physician):Pri	RAW_FILE_NAME(Raw file name)=AF518Primary_4.mzML; DP Detection Method=STAR Fusion; DP Status=Positive; Batch=2; Gender=M; Tumor Site=Liver; Age=16; Tumor Repository=Children's Hospital of Philadephia
SUBJECT_SAMPLE_FACTORS           	-	FLC06_DZIS	Sample source:Liver | Cohort:FLC | Tissue Classification (via Physician):Met	RAW_FILE_NAME(Raw file name)=AF61428.mzML; DP Detection Method=STAR Fusion; DP Status=Positive; Batch=3; Gender=F; Tumor Site=Liver; Age=20; Tumor Repository=Rush University Medical Center
SUBJECT_SAMPLE_FACTORS           	-	FLC34_PMVV	Sample source:Liver | Cohort:NML | Tissue Classification (via Physician):NML	RAW_FILE_NAME(Raw file name)=AF61440.mzML; DP Detection Method=STAR Fusion; DP Status=Negative; Batch=3; Gender=M; Tumor Site=Liver; Age=18; Tumor Repository=Unknown
SUBJECT_SAMPLE_FACTORS           	-	FLC33_NYTS	Sample source:Lung | Cohort:FLC | Tissue Classification (via Physician):Met	RAW_FILE_NAME(Raw file name)=AF61438.mzML; DP Detection Method=STAR Fusion; DP Status=Positive; Batch=3; Gender=M; Tumor Site=Lung; Age=54; Tumor Repository=StoreMyTumor
SUBJECT_SAMPLE_FACTORS           	-	FLC29_QLXW	Sample source:Lung | Cohort:FLC | Tissue Classification (via Physician):Met	RAW_FILE_NAME(Raw file name)=AF61435.mzML; DP Detection Method=STAR Fusion; DP Status=Positive; Batch=3; Gender=F; Tumor Site=Lung; Age=29; Tumor Repository=Rush University Medical Center
SUBJECT_SAMPLE_FACTORS           	-	FLC30_KPKS	Sample source:Peritoneal | Cohort:FLC | Tissue Classification (via Physician):Met	RAW_FILE_NAME(Raw file name)=AF61436.mzML; DP Detection Method=STAR Fusion; DP Status=Positive; Batch=3; Gender=F; Tumor Site=Peritoneal; Age=31; Tumor Repository=Rush University Medical Center
SUBJECT_SAMPLE_FACTORS           	-	FLC31_OTOK	Sample source:Lymph Node | Cohort:FLC | Tissue Classification (via Physician):Met	RAW_FILE_NAME(Raw file name)=AF61437.mzML; DP Detection Method=STAR Fusion; DP Status=Positive; Batch=3; Gender=F; Tumor Site=Lymph Node; Age=27; Tumor Repository=Rush University Medical Center
SUBJECT_SAMPLE_FACTORS           	-	FLC14_EQPR	Sample source:Spinal | Cohort:FLC | Tissue Classification (via Physician):Met	RAW_FILE_NAME(Raw file name)=AF61431.mzML; DP Detection Method=TBD; DP Status=TBD; Batch=3; Gender=F; Tumor Site=Spinal; Age=33; Tumor Repository=Unknown
SUBJECT_SAMPLE_FACTORS           	-	FCF82_N	Sample source:Liver | Cohort:NML | Tissue Classification (via Physician):NML	RAW_FILE_NAME(Raw file name)=AF743NonMalignantLiver_6.mzML; DP Detection Method=qPCR; DP Status=Negative; Batch=4; Gender=M; Tumor Site=Liver; Age=15; Tumor Repository=FCF Biobank
SUBJECT_SAMPLE_FACTORS           	-	FCF82_T	Sample source:Liver | Cohort:FLC | Tissue Classification (via Physician):Pri	RAW_FILE_NAME(Raw file name)=AF743FLCtumor_5.mzML; DP Detection Method=qPCR; DP Status=Positive; Batch=4; Gender=M; Tumor Site=Liver; Age=15; Tumor Repository=FCF Biobank
SUBJECT_SAMPLE_FACTORS           	-	FCF58_T	Sample source:Liver | Cohort:FLC | Tissue Classification (via Physician):Pri	RAW_FILE_NAME(Raw file name)=AF743FLCtumor_3.mzML; DP Detection Method=qPCR; DP Status=Positive; Batch=4; Gender=F; Tumor Site=Liver; Age=27; Tumor Repository=FCF Biobank
SUBJECT_SAMPLE_FACTORS           	-	FCF56_T	Sample source:Liver | Cohort:FLC | Tissue Classification (via Physician):Pri	RAW_FILE_NAME(Raw file name)=AF743FLCtumor_2.mzML; DP Detection Method=qPCR; DP Status=Positive; Batch=4; Gender=F; Tumor Site=Liver; Age=25; Tumor Repository=FCF Biobank
SUBJECT_SAMPLE_FACTORS           	-	FCF83_T	Sample source:Liver | Cohort:FLC | Tissue Classification (via Physician):Pri	RAW_FILE_NAME(Raw file name)=AF743FLCtumor_7.mzML; DP Detection Method=qPCR; DP Status=Positive; Batch=4; Gender=F; Tumor Site=Liver; Age=19; Tumor Repository=FCF Biobank
SUBJECT_SAMPLE_FACTORS           	-	FCF83_N	Sample source:Liver | Cohort:NML | Tissue Classification (via Physician):NML	RAW_FILE_NAME(Raw file name)=AF743NonMalignantLiver_8.mzML; DP Detection Method=qPCR; DP Status=Negative; Batch=4; Gender=F; Tumor Site=Liver; Age=19; Tumor Repository=FCF Biobank
SUBJECT_SAMPLE_FACTORS           	-	FCF84_N	Sample source:Liver | Cohort:NML | Tissue Classification (via Physician):NML	RAW_FILE_NAME(Raw file name)=AF743NonMalignantLiver_9.mzML; DP Detection Method=qPCR; DP Status=Negative; Batch=4; Gender=Unknown; Tumor Site=Liver; Age=Unknown; Tumor Repository=FCF Biobank
#COLLECTION
CO:COLLECTION_SUMMARY            	Informed consent was obtained from all individuals and studies were performed in
CO:COLLECTION_SUMMARY            	accordance with the protection of human subjects guidelines (U.S. Common Rule).
CO:COLLECTION_SUMMARY            	FLC tumors (metastatic and primary) and NML samples were obtained from various
CO:COLLECTION_SUMMARY            	biobanks around the US in accordance with IRB protocols 1802007780, 1811008421
CO:COLLECTION_SUMMARY            	(Cornell University, Ithaca, NY) and 33970/1 (FCF). Both male and female
CO:COLLECTION_SUMMARY            	subjects were included, and all samples were deidentified. Frozen samples were
CO:COLLECTION_SUMMARY            	stored at -80 degrees C when received.
CO:SAMPLE_TYPE                   	Liver; Lymph node; Lung; Spinal; Peritoneal
#TREATMENT
TR:TREATMENT_SUMMARY             	No experimental treatments were performed on the patients or to their donated
TR:TREATMENT_SUMMARY             	tissues.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Metabolites were extracted from cells (derived from tissue homogenate of
SP:SAMPLEPREP_SUMMARY            	samples) using pre-chilled 80% methanol (-80 °C). The extract was dried
SP:SAMPLEPREP_SUMMARY            	completely with a Speedvac and redissolved in HPLC grade water prior to
SP:SAMPLEPREP_SUMMARY            	application on hydrophilic interaction chromatography LC-MS.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Metabolites were measured on a Q Exactive Orbitrap mass spectrometer (Thermo
CH:CHROMATOGRAPHY_SUMMARY        	Scientific), which was coupled to a Vanquish UPLC system (Thermo Scientific) via
CH:CHROMATOGRAPHY_SUMMARY        	an Ion Max ion source with a HESI II probe (Thermo Scientific). A Sequant
CH:CHROMATOGRAPHY_SUMMARY        	ZIC-pHILIC column (2.1 mm i.d. × 150 mm, particle size of 5 µm, Millipore
CH:CHROMATOGRAPHY_SUMMARY        	Sigma) was used for separation of metabolites. A 2.1 × 20 mm guard column
CH:CHROMATOGRAPHY_SUMMARY        	with the same packing material was used for protection of the analytical column.
CH:CHROMATOGRAPHY_SUMMARY        	Flow rate was set at 150 μL/min. Buffers consisted of 100% acetonitrile for
CH:CHROMATOGRAPHY_SUMMARY        	mobile phase A, and 0.1% NH 4 OH/20 mM CH 3 COONH 4 in water for mobile phase B.
CH:CHROMATOGRAPHY_SUMMARY        	The chromatographic gradient ran from 85% to 30% A in 20 min followed by a wash
CH:CHROMATOGRAPHY_SUMMARY        	with 30% A and re-equilibration at 85% A.
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	SeQuant ZIC- pHILIC (150 x 2.1mm,5um)
CH:SOLVENT_A                     	100% acetonitrile
CH:SOLVENT_B                     	100% water; 0.1% ammonium hydroxide; 20mM ammonium acetate
CH:FLOW_GRADIENT                 	85% to 30% A in 20 minutes
CH:FLOW_RATE                     	150 uL/min
CH:COLUMN_TEMPERATURE            	-
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	The Q Exactive was operated in full scan, polarity-switching mode with the
MS:MS_COMMENTS                   	following parameters: the spray voltage 3.0 kV, the heated capillary
MS:MS_COMMENTS                   	temperature 300 °C, the HESI probe temperature 350 °C, the sheath gas flow
MS:MS_COMMENTS                   	40 units, the auxiliary gas flow 15 units. MS data acquisition was performed in
MS:MS_COMMENTS                   	the m/z range of 70–1,000, with 70,000 resolution (at 200 m/z). The AGC target
MS:MS_COMMENTS                   	was 1e6 and the maximum injection time was 250 milliseconds. The MS data was
MS:MS_COMMENTS                   	processed using Xcalibur 4.1 (Thermo Scientific) to obtain the metabolite signal
MS:MS_COMMENTS                   	intensity for relative quantitation. Metabolites were identified using an
MS:MS_COMMENTS                   	in-house library established using chemical standards. Identification required
MS:MS_COMMENTS                   	exact mass (within 5ppm) and standard retention times.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	normalized-BatchCorrected-Imputed-log2transformed Intensity
MS_METABOLITE_DATA_START
Samples	FLC27_XDGP	FLC24_DJZW	FLC20_ZDNV	FLC25_UYHR	FLC15_AWTJ	FLC28_RKXK	FLC06_DZIS	FLC14_EQPR	FLC29_QLXW	FLC30_KPKS	FLC31_OTOK	FLC33_NYTS	FLC27_BWSX	FLC26_ICBQ	FLC34_PMVV	FCF84_N	FCF82_N	FCF83_N	FLC18_MKZC	FLC26_YJEE	FLC11_WHAY	FLC07_LFOC	FCF58_T	FCF82_T	FCF83_T	FCF56_T
Factors	Sample source:Lymph Node | Cohort:FLC | Tissue Classification (via Physician):Met	Sample source:Liver | Cohort:FLC | Tissue Classification (via Physician):Pri	Sample source:Lymph Node | Cohort:FLC | Tissue Classification (via Physician):Met	Sample source:Lymph Node | Cohort:FLC | Tissue Classification (via Physician):Met	Sample source:Liver | Cohort:FLC | Tissue Classification (via Physician):Met	Sample source:Lymph Node | Cohort:FLC | Tissue Classification (via Physician):Met	Sample source:Liver | Cohort:FLC | Tissue Classification (via Physician):Met	Sample source:Spinal | Cohort:FLC | Tissue Classification (via Physician):Met	Sample source:Lung | Cohort:FLC | Tissue Classification (via Physician):Met	Sample source:Peritoneal | Cohort:FLC | Tissue Classification (via Physician):Met	Sample source:Lymph Node | Cohort:FLC | Tissue Classification (via Physician):Met	Sample source:Lung | Cohort:FLC | Tissue Classification (via Physician):Met	Sample source:Liver | Cohort:NML | Tissue Classification (via Physician):NML	Sample source:Liver | Cohort:NML | Tissue Classification (via Physician):NML	Sample source:Liver | Cohort:NML | Tissue Classification (via Physician):NML	Sample source:Liver | Cohort:NML | Tissue Classification (via Physician):NML	Sample source:Liver | Cohort:NML | Tissue Classification (via Physician):NML	Sample source:Liver | Cohort:NML | Tissue Classification (via Physician):NML	Sample source:Liver | Cohort:FLC | Tissue Classification (via Physician):Pri	Sample source:Liver | Cohort:FLC | Tissue Classification (via Physician):Pri	Sample source:Liver | Cohort:FLC | Tissue Classification (via Physician):Pri	Sample source:Liver | Cohort:FLC | Tissue Classification (via Physician):Pri	Sample source:Liver | Cohort:FLC | Tissue Classification (via Physician):Pri	Sample source:Liver | Cohort:FLC | Tissue Classification (via Physician):Pri	Sample source:Liver | Cohort:FLC | Tissue Classification (via Physician):Pri	Sample source:Liver | Cohort:FLC | Tissue Classification (via Physician):Pri
1-Methyladenosine	-0.87716882	-0.242816684	2.438012287	0.415965271	0.237548398	1.363403875	0.866501662	0.943775846	1.197822315	-0.19720949	2.224357265	-0.976263832	-0.263709253	-0.237463184	0.611978542	2.091877221	1.238823089	0.044734219	0.708335313	1.297082786	1.027732599	0.34383584	1.15155395	1.113403253	-0.767468419	0.054810075
1-Methyl nicotinamide	0.607663811	0.515450775	-0.468390556	0.433259183	0.658544056	-1.37621347	0.089777513	2.209200341	-1.076513856	-0.938610537	-1.572255683	0.210066478	-0.836968152	-2.201162709	-1.237069534	-2.491800158	-1.803713385	-0.440684335	0.042583218	-1.161644301	0.526742777	0.691664459	-0.504873325	-0.937801332	0.052420077	0.818893796
2-Hydroxyhexanoic acid	-0.565724662	-0.678158111	0.094425598	-1.511632006	0.100277822	-1.355651391	-0.708738614	-0.509203632	-1.615879823	-1.162668715	-1.572996023	1.238338421	-0.235762001	0.917476341	-0.042365617	0.855707066	0.439608323	0.011552155	0.046975009	-1.130737544	-0.92888143	0.335886896	-1.096955105	-0.961375222	-0.596316216	-1.167003813
2-Hydroxyvaleric acid	0.453256678	-0.131756811	0.857898055	-0.229957995	0.748517596	-0.083120057	0.098512256	-0.150355146	-0.334722509	0.726528299	0.177412941	0.063974899	-0.756410183	-1.310605529	0.68605669	-0.337425079	-0.111664596	-0.076536026	0.514534769	-1.063514365	-0.358805822	1.205576794	-0.207731267	0.807267243	0.513854959	0.05294316
3-Phosphoglyceric acid	0.11403708	0.783046008	-3.547872051	-0.916243135	0.283018356	-0.638488096	-2.644318017	-0.994505238	1.5756106	-1.496290602	-1.49428791	0.758524383	0.322456159	0.454144203	0.47837607	-0.145939587	-0.551241077	0.559468293	-0.473653717	-0.668182634	-1.777827955	-0.802737328	-0.968925862	0.397136994	1.250490196	-2.434812111
cis-4-Hydroxyproline	0.127421379	-0.666063536	-0.055816851	-0.707513979	0.191252568	0.641868001	-1.045590306	1.542670668	-1.522367464	-2.183470244	1.038571416	1.60513425	-0.038234588	-1.127712992	-0.749547215	-0.884603945	0.427332046	-1.018289634	0.484779486	-0.644792373	-0.70384671	0.962605601	-0.105428587	1.027886579	-0.475219053	-1.235254341
4-Pyridoxic acid	-0.556280245	0.529266317	-1.321891668	0.257523368	0.72501721	-2.766713754	-0.248297092	-2.406372338	0.642493316	0.472732949	-0.02880443	0.026594525	-0.925874864	1.651943619	0.02549132	3.052685037	1.290702084	0.534243392	-0.439250279	1.758986955	1.28203726	-2.047751071	0.472846878	-1.989505002	-1.688824252	-0.465028384
6-Phosphogluconic acid	0.705519676	0.064553305	-1.407969239	-0.012623805	-0.966785	-1.219616857	-1.697465867	-0.652725679	1.196548392	0.38409885	1.427037649	-1.733813442	3.569147551	3.219238441	0.305926711	1.490642669	-0.185608846	0.481542308	0.024014941	-2.823243263	-0.011978763	-0.830971607	0.066623739	0.2045431	1.063787735	-0.301603892
N-Acetylcysteine	1.51539001	0.927816909	-1.295939842	1.753245183	1.242613618	2.0086108	-0.074751615	2.972029695	-0.965563115	0.473584024	-0.371170786	3.13081749	0.225197478	-0.30104329	0.629660478	-1.466723613	2.257894031	-0.655245215	1.557168904	1.777076653	0.263603735	-0.193947834	0.587439475	0.461838661	0.833142541	2.258132778
Adenine	-0.328586295	-1.142640204	-0.137694797	0.210365572	-0.065042869	0.425924646	1.035228996	0.333407189	1.32257057	-0.368267027	-1.214399403	-1.70724455	0.206824168	0.238180925	0.157418588	0.825107527	0.085662017	0.007757708	-0.192088727	0.910843213	-0.313674488	-1.105879414	-0.059349385	-0.202421234	0.273776843	-0.402125589
Adenosine	-5.492806144	-5.093011748	4.05361213	1.025294209	-1.546155274	1.46944538	1.125580285	2.665273505	1.802338922	1.976177846	-4.732854037	-5.873185843	3.171059303	0.702574676	1.236814896	1.7778919	1.467046716	0.342549762	0.463142277	-0.706008769	-2.644363833	-2.474760497	-0.376838027	0.231261907	-0.345557734	0.106264164
AMP	-1.155673941	-3.613650835	0.588803598	-0.019969657	-1.649853917	0.990865861	-0.834354336	-2.775120412	2.156779605	1.192462789	-3.535210456	-0.379807186	1.291182748	1.323304616	0.702837902	-0.867439476	1.039046013	-0.986707541	-1.576923293	0.214164756	-3.399414903	-1.389990501	-0.019004325	-1.345194968	-0.32336538	1.816576022
ATP	-0.787149465	-3.323270388	3.293506161	-1.06603856	-0.659955496	0.197606029	0.540751942	-2.405940261	-0.170357167	0.651142516	0.106921057	-0.254936907	1.318357479	1.358736277	0.128915357	1.180392722	-0.229899225	0.16085947	-1.487445666	0.078440115	-0.24270147	-0.438144504	-0.257474956	-0.034556436	0.58629141	-0.789555518
ADP	-0.804501086	-3.279523762	1.799096891	0.569867317	-1.0677078	0.622735612	0.375535572	0.016206864	-0.53855885	-0.346464759	-1.117299005	-0.470594394	1.211885869	0.427157838	0.085897618	-0.480542952	-0.062819905	-0.631788579	-0.987591045	0.245613634	-1.519747375	-0.780122597	-0.158090219	-0.308062597	0.403758667	0.276769931
ADP-glucose	0.015287668	-1.99452091	2.378207105	0.975723111	-0.178345134	2.589068117	-0.460679675	0.389155668	1.125769283	0.718450772	1.595580077	0.955829118	0.389268587	1.33574099	1.732157454	4.966322924	-1.023495403	-0.663369147	0.829364029	1.656493424	-1.181739236	-0.142495119	-0.381248212	3.273546333	0.865967739	0.486461175
Allantoin	-0.335380793	-0.559628888	-0.1267479	-1.219334267	0.031973264	-2.399246896	-1.349004772	-1.392831722	-0.098152554	-0.215639802	-0.854576669	0.072203091	-0.337404921	1.032738628	-1.108825937	0.690453338	-0.453070406	-0.153274975	-0.613383999	-0.836610837	-0.190981269	-0.044195393	-1.004908938	-1.06853588	-0.452079516	-1.420216108
Aminoadipic acid	0.370049829	0.377139739	-0.163167679	1.087541305	-0.045345437	-1.400333266	2.420969822	3.121434289	-5.632582525	-2.288373854	-5.111412167	2.773156848	-0.90940663	-1.896220434	2.950526086	-0.260182371	1.312191961	0.165303995	-0.016454607	-1.723124087	-0.437787062	0.709028616	0.404944201	-1.140587042	-0.181727076	-0.608241672
Argininosuccinic acid	-0.970617886	-0.121446391	0.840914246	-0.436872586	-1.349395043	0.543774723	-0.097222225	0.004275844	0.545988341	0.738042684	0.278726993	0.440400951	0.798030742	0.326033452	-4.939196926	-3.411934514	-0.986855929	-0.627065089	-0.136832534	0.465157387	3.371294332	-1.632927347	-1.703754523	0.676327163	0.16992078	-0.931472159
Dimethylarginine	-0.833435646	0.476222549	-0.213864546	-0.789963378	-0.293705786	1.065191761	-2.311571607	-0.651521246	-2.015481294	-0.870383374	-0.69096309	7.022375855	-0.25628222	-0.760810812	-2.141948842	-0.715079051	-0.588468616	-0.43169051	-0.192262405	1.080779242	1.081436574	-0.229024115	0.147918861	-0.501714243	-0.613788796	-0.844744985
Betaine	0.122335143	-0.148215715	-0.722515328	-0.443971304	0.186689779	-0.999052824	0.111389718	-1.421017557	0.614729056	1.91297555	-0.553535285	-2.023340549	0.682166858	0.847751006	0.332854126	-0.085930141	0.351708878	1.112108512	-0.21920482	-0.82101938	-0.354494482	-0.270674724	-0.341304545	-0.158967192	-0.291913425	0.215225691
CAR 4:0	-0.120271599	-1.520382081	0.752291927	-0.452998267	0.24736581	0.530034791	-2.796134543	-2.176606309	-1.469445175	-1.291922255	-0.752206191	8.873716667	0.007957766	-0.117076278	-0.987119614	-0.232886193	-1.146300175	0.895731255	0.861997435	-0.094979454	-0.832574333	0.560169681	-1.962044598	3.254531617	-0.700452981	-1.204352184
Caprylic acid	-1.13213297	-1.229026542	-0.662137833	-0.612826109	0.440495081	-0.578191847	-0.218275196	-1.342269132	-0.788656011	-2.422883488	0.270785879	1.850053386	3.170958994	1.421021916	-0.190750975	1.226957804	-1.029661207	0.544703098	-0.316827253	-1.12014457	-0.980931456	-0.946559944	0.127791327	-1.001190035	0.28272608	-0.328240671
Carnosine	-1.776625735	-1.164061493	-0.128876371	-0.720213366	-1.369081685	0.286922809	-1.13100715	0.340614277	-0.250300953	0.229727989	-2.170316577	0.052575707	0.43876114	0.169375417	-1.694561853	-1.44701984	0.156964454	0.394894752	0.364191013	-0.904350922	-1.248727053	-0.250619999	-0.594081115	0.025621651	-1.914443415	-0.678018526
CDP-Ethanolamine	-0.50272865	-2.911700959	0.85439604	0.664722769	-0.109113015	0.789123284	-0.157106237	-1.441140218	-0.382652729	0.212582365	-0.584213962	1.734995287	1.632409825	0.344772823	0.018496756	-1.322449894	0.292223868	0.561468561	0.015668185	0.225681978	-2.040551378	-0.266068213	-0.550540377	-0.478425318	0.899823602	0.972520838
Choline	0.623898936	0.982063081	-0.170127491	-0.20051911	0.109772361	-0.075597042	0.072920387	-0.521475743	0.56334042	2.00492773	-1.430092306	0.250119738	-0.179733996	0.743932758	0.40445206	-0.720223804	0.715128167	0.461382957	-0.15921768	-0.037659757	-0.041370533	0.588088184	0.314358951	0.797365902	-0.406234531	0.417490105
cis-Aconitic acid	-0.90051584	-1.554919816	2.205279491	2.156871691	-1.174643001	1.415559831	0.629233548	1.737999413	-1.143840403	0.499654388	-0.679789433	1.041721844	0.291347673	-0.493334875	-0.841083159	-1.448340976	-0.991744955	-1.105782531	-0.809717188	1.809739041	-0.940572864	0.135063681	1.112080991	0.910265978	0.132976972	0.47190453
CDP-choline	-0.170661923	-2.486387389	-0.18400712	0.476430644	-0.784616005	1.032990555	-0.093989434	0.506467353	-0.909676928	-0.724641472	-1.197587689	0.469470399	0.271398964	-0.789209151	-1.490208404	-2.810099767	-0.984944562	-0.630323844	-0.288430291	0.426675446	-1.985598403	-0.338913085	-0.665022418	-0.688815984	0.503770749	0.32552798
Citric acid	-0.675481565	-2.495729782	2.063437132	0.80659401	-1.432786377	0.990535456	-0.695620627	0.199770786	4.69E-05	-0.026943899	-0.845926484	0.241030289	0.18284411	-0.167902317	0.087745144	0.249275446	-0.908445908	-0.785888522	-2.060143575	1.731927732	-0.960382142	-0.416258655	0.172565008	0.098383084	0.785071212	-0.598545418
Citrulline	0.301038221	0.080496963	-0.383448901	-1.152297957	-0.04041296	0.249206477	-2.342806727	-0.077269887	0.573580122	-1.666792028	1.048222076	0.954552632	1.263579778	1.760769007	1.326512483	0.64605641	1.459432825	1.722606129	-0.174411741	-0.432461617	-1.137794677	1.018867889	-0.241944099	-0.158786923	-0.730631546	0.219874735
Creatine	-0.270341349	0.246217028	-0.307911457	-0.113999172	-0.667356233	-0.409063777	-2.064074543	4.573555624	-0.88526495	-0.783713212	-0.883011808	-1.462353232	-0.039358004	-0.193855711	-1.421565307	-0.146060268	-0.854369417	-0.835558629	-0.106999257	-0.390821995	0.098583076	0.425712611	-0.432376604	-0.362336062	-0.340412597	-0.90956056
Creatinine	-0.421897893	0.064087979	0.578225912	0.403374248	-0.332640873	0.053742091	0.835491225	-1.488129901	1.055668514	-0.015731092	-1.664966574	1.27312348	-1.086978175	-0.731097641	0.102321953	-0.470972057	-0.101629014	-0.105378863	0.305339754	-0.212527812	-0.439276232	0.358984048	0.081941116	0.347198895	-0.103657575	-0.111104116
Cytosine	-0.760284536	0.127640907	0.145264968	-0.330389558	0.379644998	-0.901163754	0.120913749	1.307567951	-2.781586368	-1.795584748	-0.823539439	0.989129452	-1.229764536	-0.962295598	-1.133293595	-1.048298249	-1.052753144	-1.86203994	-0.838339258	0.397151428	0.028202955	-0.357026169	-0.396885825	-1.093633242	-0.266328714	-0.354732092
Deoxyinosine	0.24217368	0.526743582	1.807000488	1.523534227	0.111266976	0.98054975	1.589140554	1.529748391	0.127587779	-0.173132061	0.058724379	1.152461065	-0.094245464	-0.465905958	0.715943375	0.292152111	-0.60789363	0.582277092	0.734263498	0.459129802	0.728698101	0.874750086	1.633178785	0.920685096	0.844677666	0.121816173
Deoxyuridine	-0.396059067	-0.821371785	1.490761521	0.222109346	-0.091464892	0.239111392	-0.282733056	-0.169059242	0.912689287	-1.413220676	-0.053202757	1.323667103	-0.277985472	-0.242358143	1.058072602	1.215832525	0.386275529	1.281149559	-0.094541788	0.554714397	0.28238304	0.132497557	0.052015791	0.893364421	-1.159518203	-0.020097099
Fructose	2.841931911	1.180218876	-0.457852362	0.895957768	0.752497519	-0.968542086	1.727113775	-1.080559163	1.344265223	0.777573348	2.145916272	-1.475349574	0.07929252	1.363113104	1.439459234	0.399556859	0.239518843	0.798504556	0.340671143	-0.567233426	1.076484947	0.383707443	1.256035727	1.363150279	0.285236228	0.984061996
Glucose	0.018263906	-2.27963702	-1.162752055	0.479909159	0.151248853	-3.030456916	-0.455310156	1.705546324	-1.407367824	-1.592197228	-1.574894794	-0.882449354	2.168952507	1.620200624	-0.588794763	1.10978436	-0.145275457	0.979208422	0.382060268	-1.72358439	-0.593070182	-1.202339923	-0.552107932	-1.138943836	-1.071518018	-0.787227391
Ribose	1.62863229	2.170222535	-0.214598398	-1.21592484	0.879156511	-2.272414345	1.508042256	-0.717327832	1.171879864	0.127246009	0.188208048	-2.777197777	-3.240961706	-1.763880746	0.040864377	-0.608164146	-0.434295812	-1.998353171	0.350498412	-2.747125224	2.700111652	-0.272673499	1.430672008	0.039197337	-1.108893547	-0.074504257
Ribose 5-phosphate	-0.894178904	-2.132249746	-0.038459437	-1.937003579	1.121591218	-1.122976429	1.003787739	-1.720048761	-0.813590783	0.463311648	-2.026831587	-0.054226221	1.214784798	2.29919557	-0.34962643	1.950010542	0.80942852	-0.298980609	0.567094744	-0.80919549	-0.235401146	-2.176750244	-0.864456913	-0.796837922	-0.596905457	-0.521464133
D-Ribulose	0.592113984	1.632683422	0.058068835	-0.724984488	-0.441621492	-0.424620541	-0.58524059	-1.129721366	-0.82126722	-0.008922292	0.800191592	1.067040189	-2.380425033	-0.530818578	-0.250278592	-0.852536028	-1.227206782	-0.808906896	0.188176757	-1.283749026	-0.006023637	1.004795495	1.038487018	0.039528011	-0.609521249	-0.36254668
Ribulose 5-phosphate	-0.527190753	-2.443799028	0.827547032	0.570613717	-1.48956286	-0.790851073	0.677712449	1.474452234	-3.240236307	-2.63914306	-1.03650189	1.438289048	0.246595179	0.433186471	-2.63896036	-0.707854446	-1.108552787	-1.877737369	-0.141825843	-0.145680255	-0.545457904	-0.393394194	-1.290183871	-1.450846866	-0.708367332	-0.11002406
Sedoheptulose 7-phosphate	1.723619377	-1.295408402	-0.034360571	0.735141045	0.69079508	-0.817187295	1.43349531	1.621613016	-1.410746666	0.043856959	-2.905135115	1.493148717	3.492581952	2.706078768	3.498752671	4.247504427	2.724154398	1.554033801	0.051716	-0.590900558	-0.236656969	0.340616406	0.6355447	-0.342464683	0.558801266	0.435898141
FAD	0.554179289	-0.07798793	-0.174198114	0.473864049	0.330514145	-0.696229105	0.055193071	-1.624868296	2.41941063	0.203500803	0.49538442	0.283012631	0.024494786	1.06539349	-0.553704497	0.235919095	1.13530257	-0.753160238	0.294366797	0.454999579	0.496467286	-0.531580561	0.516067578	-0.065938191	-0.785381341	1.115515914
"Fructose 1,6-bisphosphate"	-0.60028545	-0.477708028	3.253108514	-0.19002527	-0.600638007	1.250300487	-2.306978607	0.725083743	2.888329675	-1.420827395	0.176655909	1.847781031	2.319254878	2.744503799	1.350898869	1.327213982	0.168920203	0.474601095	-1.092088879	0.319557429	0.112659764	0.442560926	0.807191696	0.654893576	1.728391427	0.056698462
Fructose 6-phosphate	0.596079643	-0.648614494	-0.258151081	0.917961707	0.199569104	-1.876721129	1.61951163	1.068427488	1.549264645	-1.932379098	-2.663600291	1.128245911	2.611647363	1.44488774	-1.094148272	2.285536856	0.004007185	1.217623503	0.604631601	-0.435437468	0.656180408	1.10923917	-0.727405258	-1.610813037	0.804670167	-0.601336226
Fumaric acid	0.063640667	0.144409163	-0.255471932	0.501732795	-1.286892662	-1.009047658	0.377101563	1.691919621	-1.877947226	0.193393016	-1.859477393	-0.220583464	-0.640024349	0.113570833	-1.700332036	-0.872256304	-0.93834548	-1.007077359	-0.048768327	-0.661590646	1.344559555	-1.049515633	-0.395872766	-0.764368962	-0.522072135	-0.260520094
Galactonic acid	0.400439541	0.454620226	-1.019279143	-0.812901894	1.373821854	1.766892521	1.187067118	-1.617172222	-0.522714942	1.766156511	2.178136574	-0.325699945	-0.227677899	-0.978356652	0.515979224	0.903121835	-0.16591723	0.144026553	0.357856574	1.03531486	0.883468834	-1.117419305	0.737443559	0.676857429	0.56868498	0.077370534
Gluconic acid	-0.930816496	-0.021636026	-1.64310883	0.078641494	0.280274224	-1.018664661	2.61659379	3.903949977	-7.996020805	2.991575802	3.558122809	-4.947979848	-1.032653429	-0.786037703	-6.915437701	-3.301045923	-2.060068993	-3.064234202	0.888847584	1.524693093	0.264846616	-0.127321107	-1.281591742	-0.475512027	-1.863210789	-1.016797342
Glucosamine	0.173159568	0.120893297	-1.537920512	1.035570107	0.447510777	-2.571271245	-0.58681395	0.512206225	0.732555943	-3.24270411	0.669215666	-0.406606015	2.612258341	0.586604001	-0.108675231	-0.438649505	-0.388341599	-1.220220441	-0.187471637	-2.685031488	-0.221987884	-0.734201192	-0.554245211	1.134839559	0.768858179	-0.623563158
Glucosamine 6-phosphate	-0.345113891	-0.573074409	0.336397231	-0.587374859	0.719155334	-1.573497725	0.122223116	-3.282745183	1.597945324	-0.148573959	-0.592180582	-0.613193821	1.59878275	0.204378966	-1.107702454	-0.500620474	-3.367130724	-1.557558657	-0.915478245	-2.058001216	0.070352751	-0.775904053	-3.273716983	-3.038551358	3.822478784	2.875464704
Glucose 6-phosphate	1.330748633	-1.682465652	-0.603076704	-0.254739839	0.105350391	-1.081653081	-1.485932592	-0.329752296	1.302483728	2.610984222	-2.756614244	3.072569148	3.477554713	3.025622605	-0.870907614	3.761885138	0.406818784	2.166101759	0.913419412	-0.714429615	0.482332036	0.471862747	0.218120338	-0.446391221	-0.537744244	-0.235234976
sn-Glycero-3-phosphate	-0.438205448	-1.060902302	-0.219774775	0.692170237	-0.018443114	-0.234771607	-0.45527944	1.812082989	-2.151176397	-0.073822304	-1.193247672	-0.238344612	0.782151378	0.925184209	1.138408337	0.221327158	1.717585119	0.327184665	-0.005705111	0.494567239	-1.963581264	0.201533198	-1.198861475	-0.166181868	-0.816796083	1.068549068
sn-Glycero-3-phosphocholine	-1.044241516	0.559107624	0.596891707	-0.619141115	0.221258555	0.948490019	-0.239871497	-0.264159348	-0.808822218	-0.900199145	0.568953669	0.92497464	0.064296893	1.037455734	1.037652892	0.557708055	0.420889413	-0.572168572	-0.132800754	0.360975859	-0.584269683	-0.539808743	-0.144869486	0.46319872	-0.599753672	1.139488676
Glycine	-0.187206435	0.506914983	0.031940779	-0.395634978	-0.070120271	-0.021037116	0.532721357	-1.193798471	-0.226684297	0.865237877	0.574981527	-1.207844784	-1.435665756	-1.557973672	0.166876429	-0.266751258	-0.020891961	-0.04958979	-0.142435573	-0.285338232	-0.092186428	0.719206658	-0.02496657	-0.106832814	-0.605862953	0.011396027
Guanidoacetic acid	-1.79866733	0.688197654	-0.237437979	0.105247239	-1.51202074	3.963985408	-0.626036834	-0.178712226	1.435094224	0.808105941	-2.459661887	1.88071022	1.065488289	0.087242423	-0.452022905	-1.751616091	0.188593427	-0.3559631	0.686911854	0.704203819	-1.322937589	-0.176293296	-2.304171989	0.483493478	5.934107733	-2.62611155
Guanosine	0.495165473	-0.980923728	1.908663546	1.168827863	-0.043036838	0.551963451	0.457238142	-1.157825822	0.398913366	0.77923412	0.980712544	1.150853708	-1.070522306	-0.291587851	0.040048823	-1.253001463	-0.245907109	-0.118469746	0.121774851	0.952968752	-0.493408864	0.618364182	0.894755668	0.470744921	0.841054916	0.400269456
GDP	-1.589266249	-3.660362363	2.696251289	-0.252331686	-1.075846177	0.689383961	-0.799221523	0.267728664	-0.582022369	-0.935260572	-0.241203309	-0.612175884	0.622387325	0.2869567	-0.471383082	-0.560824996	-1.234684899	-0.042715159	-1.175568127	0.357540191	-0.418849722	-1.919621878	-0.433249296	-0.248392153	-0.087332723	-0.137410437
GMP	-0.626542469	-3.710595655	0.690974963	0.270868976	-1.220513101	0.880519025	-1.119285141	-0.091670601	1.688341182	-2.197814908	-0.914710314	-2.607552406	0.664310517	1.27180571	2.820654629	1.055251194	0.257994247	0.492554412	-1.251550702	0.258271332	-3.531885184	-1.516412378	-0.072668268	-0.040690042	0.713680699	-0.530732423
CAR 6:0	-0.214649777	-3.540914494	-0.305813776	-0.517531273	-0.731770376	-1.426759063	-1.356474703	-1.782678017	-5.446291799	1.39101511	1.809719024	-0.232569651	0.344719182	0.727388959	0.396522029	0.928682594	0.396464155	2.300977999	0.536798008	-1.353302035	-1.123884512	-1.388457954	-2.543793724	-0.370572859	-1.971790256	-0.021475865
Hippuric acid	-0.420529144	3.300123175	2.268948334	2.530022945	-0.043773231	-0.48756174	1.433809199	3.277951683	3.536203747	-0.342235312	-0.61003736	0.101179909	-0.215741317	-0.081653589	-0.602522713	-0.199209592	-0.372083689	-0.916739242	1.021758347	-0.285956743	2.583090849	1.22807732	5.344208913	-0.634595973	0.774442191	-0.334956767
Hypotaurine	-0.12466261	-0.360185534	1.758440779	0.640883973	-0.808017137	1.714861571	0.103053064	0.157857751	-0.086806638	-0.578364351	1.307903195	1.095889016	-0.038692598	-0.600588844	-0.150674103	-2.976547671	0.646715422	0.025447694	-0.182883819	0.403892686	0.074379034	0.496260488	0.821989238	0.871696009	-0.010753961	0.739322378
Hypoxanthine	0.437956217	1.288269581	0.355801793	-0.162232302	0.164060166	0.005366755	0.561994105	-2.762517914	0.794606177	-0.043700809	1.290952185	0.684851813	-1.421299223	-1.30570835	1.484327055	0.35512596	0.019171246	-0.036529276	-0.15177413	-0.765335898	0.88448877	0.279813333	0.574790154	0.323452207	0.38805426	0.21011648
Indolelactic acid	0.111505017	0.58889208	-0.117704047	-0.342382113	0.125451981	-0.638835717	0.462956993	-1.228464051	0.660473203	0.15277592	0.797595811	0.430585103	-1.190241885	-1.504000088	0.343907634	8.066230937	-1.855092419	-2.636358507	0.841365645	-0.885373217	0.854844044	0.979605042	-0.165571861	-0.192947256	-1.095910929	0.332555319
Indoxyl sulfate	-1.452555177	-2.439233531	3.31369273	0.017820737	-2.000590201	1.474280218	0.101250655	-2.12878168	1.010244278	1.085332536	1.397824284	0.027192981	-1.531244534	-0.582225536	0.740320871	7.7170097	-0.766322943	0.900216644	0.962119681	1.076127652	-0.211092195	1.359379368	0.49862506	-1.921883166	-0.551428194	-0.940862986
Inosine	0.082222483	-0.684473762	1.350023686	1.171144531	-0.285105587	-0.031337256	0.630108891	-2.664572926	1.487195892	0.398211598	1.401356514	0.302039132	-0.490124791	0.293736742	1.122240308	0.474944783	0.739897361	0.423690203	0.348189378	0.177043549	-0.138400098	-0.117246001	0.689843142	-0.055527049	0.377799819	0.82283939
IMP	-2.301076775	-3.315194931	2.188177198	1.109732826	-1.815046538	0.423039311	-1.717729652	-1.977449015	0.851385214	-2.194883553	0.710182802	0.916429342	1.868404283	1.500959763	1.504367806	1.630047948	0.020314492	0.855421233	-1.124774579	0.305136935	-1.885305923	-1.619365897	-0.344426051	-0.233668107	0.760659469	-0.606545027
CAR 4:0;3Me	-0.202386665	0.281046942	-0.1728069	0.100161178	-0.038664033	-0.849777772	0.706578586	-2.498186776	-0.291405265	0.664693417	0.108808432	0.394259936	0.062829488	0.45175296	0.266506806	-0.260149033	-0.369898261	1.456778556	0.384477581	-0.907296706	-0.2072543	0.053390958	-1.793441658	1.582236303	-0.380746598	0.070181807
Kynurenic acid	-1.194812339	-1.243378653	0.311796465	0.10806334	-0.417830744	-0.576501506	0.452359183	-1.356131616	0.443360284	-0.245027082	0.589184779	0.269451504	2.135144062	-0.025290893	-0.056141616	3.921847475	0.49382653	1.190233689	0.645101469	-0.986950166	0.11234666	0.547829793	0.395213503	-0.425961426	-0.209484581	-1.984406176
Alanine	0.72315231	0.501129843	0.261898429	0.669904678	0.063175049	0.48200107	0.354936403	-2.18878922	1.32544941	-0.125674684	1.777633289	1.019880659	-0.084966398	-0.185456227	1.344049443	0.150544274	0.442886367	0.492821058	-0.295583523	0.264300003	0.392423658	0.060769524	1.444713499	0.854135953	0.371066699	0.151305678
Arginine	-1.567939927	-0.293234704	1.259581598	-0.270471779	-0.373387544	2.140201936	0.583619021	-2.231049331	1.124458492	0.906805452	1.206810766	0.022141516	1.857767166	0.825984846	0.602649966	-0.071185814	0.414911102	1.537629721	-0.414128146	0.83870717	-0.73825195	0.168350324	-0.27373199	1.376862088	0.714801905	-0.000919071
Asparagine	-0.62088386	-0.286219053	-0.010427261	-0.95245248	-0.916169339	0.187445807	-0.263903775	-0.620066739	-0.220699177	-0.599133916	0.075647631	-0.218343452	0.135012468	-1.029596038	-0.179604354	0.293254481	0.520629881	0.60378178	0.465780266	-1.753594063	0.222598428	0.4921211	-0.212443832	-0.635824545	-0.967618915	-0.574488847
Aspartic acid	-0.631732501	0.261791405	0.408785286	0.030916873	-0.531091604	-0.014467637	0.145435093	-0.198261895	-0.007918683	-0.148958102	-0.408415396	-0.609412671	0.05310637	0.540984995	-0.038009837	-1.226798416	-0.497134383	-0.516692642	-0.443423012	-0.5636786	0.253740752	-1.139215021	0.417045828	-0.285168933	0.327440548	0.297705218
Carnitine	0.885862157	-0.713637709	-0.824864263	-0.298321951	-0.849162639	-0.338772328	-0.821413366	0.557148175	-1.224093314	-2.62486838	-0.416351278	2.0261088	1.826905431	1.428272484	0.633937235	1.088290985	0.689937734	0.828685906	-0.537867711	-0.771566023	-0.149288493	0.094745352	-0.490817626	-0.325040778	-0.499375603	-0.41569985
Cystathionine	1.915811339	-0.049623244	-1.615955132	-0.193597401	2.51868828	-3.658998643	0.080169039	-0.478901773	0.52152504	0.433133535	-0.472697676	-0.476737703	2.27672244	-0.19161985	0.370451413	0.623182159	0.488668963	0.602991921	-0.418750256	-2.151081018	1.211436053	0.337531443	0.137362815	-0.752983619	-0.215923324	0.867618347
Cystine	-0.112353815	4.739789977	-0.989725455	-2.574950259	2.72972289	-1.850942933	1.447694813	-1.327681661	0.202764485	0.877900009	0.474911533	-1.396109203	-3.762527348	-3.656725309	-0.797518976	0.097485334	-2.250847842	-0.408065314	-2.145677566	1.087360849	5.704200727	-1.458244541	0.770718811	0.188588144	-1.713813287	-0.952452883
"4,5-Dihydroorotic acid"	0.111648577	-4.175092582	-2.625392475	-2.65338221	-2.524817753	-0.571592159	-1.43813701	-1.340899408	-1.908197523	-1.736669883	-2.431485966	-2.502565879	-3.122900231	-0.017321238	-1.609898491	1.062362338	0.015242061	0.148518738	-0.394746461	0.228786169	-4.775940352	0.597972099	-2.901273331	-2.932425395	-2.44811009	-3.238652151
Glutamic acid	0.262590969	0.304404924	0.286452965	0.173563046	-0.004092477	-0.008349206	-0.017134243	-0.950405954	0.731101201	0.904601988	-0.552867217	1.147005287	-0.639141164	0.357026323	0.043819333	-0.251651148	0.457108295	0.228632758	0.122057999	0.374962976	0.120371454	0.146806925	1.090123597	0.071969418	-0.503905734	0.095527555
Glutamine	0.161412172	0.105472851	0.090324679	0.029395068	-0.395893634	0.438681473	0.690442045	-3.045306688	2.630327595	0.9429011	0.304616293	-0.966749132	1.116092147	1.436050193	2.055340042	1.576233677	1.327753347	2.007857251	-0.414616307	0.157128286	-0.190320694	-0.00147643	0.225600808	-0.089589212	0.713090462	0.257265634
Glyceric acid	0.276257291	1.688103621	0.080719616	-0.851739597	0.833387073	-0.755418771	-0.443675068	1.825372611	-1.189305944	1.209348318	-1.990022559	-0.75718215	-3.258463635	-1.532351757	0.545836113	-0.242755957	-1.509350799	-0.816525002	-0.113591161	-0.415998861	0.921451458	-0.268348926	-0.073927013	0.76736941	-0.559500721	-0.306891226
Histidine	0.507787943	-0.050121164	-1.217774086	0.172385351	0.151785232	-0.2879799	-2.445817595	9.167168991	-1.621793446	-2.210525073	-3.066256495	-0.809034107	1.293224352	-0.025100967	-1.568443079	-1.058840643	-0.446150415	-1.023387917	0.144722485	-0.376435598	0.532403755	-0.25948094	0.393207394	-0.042551559	-0.816363709	-0.715618062
Isoleucine	0.544343672	1.150853698	0.115484834	0.213095632	0.461893705	0.52390392	0.361126977	0.958121646	2.875865363	-0.649681833	-0.206892222	-1.089041019	-0.712691504	-1.294109189	0.966585829	0.358651824	0.546229621	0.57086024	0.147577162	0.260378179	1.48853694	0.212024042	0.698771528	0.305003682	0.016389829	0.377368222
Kynurenine	0.130454444	-1.149064203	0.626312533	0.145670852	-0.766931512	1.637288956	0.425283088	2.458187284	-0.038033106	-0.932065556	-0.48686715	0.777801327	0.733056997	-2.066992771	-0.950825701	0.638813187	0.037970288	-0.442735717	0.126990585	0.039326951	1.750738601	-0.115602554	2.34077743	-1.288299433	-0.437112916	-0.531460694
Lactic acid	-0.245387305	0.215884631	-0.454545202	0.259503277	0.080058371	-0.166290075	-0.140616144	1.880216084	-1.078412166	-0.154708977	0.879057841	-1.073059056	-0.069747483	-0.857785296	-1.724616303	-1.083307288	-1.16793863	-0.296780516	0.284329802	0.010853856	-0.016165417	0.470388021	-0.064734275	-0.073790155	-0.430505066	-0.17924258
Leucine	0.217225991	0.658835708	-0.33785154	0.126172703	0.238879804	0.112745813	3.102639649	3.572897914	-7.608524737	-6.226484304	2.713375699	3.920323472	-1.200115459	-2.217984709	-3.27387593	-1.803065885	-1.671513238	-1.953030276	0.816125129	0.54142221	1.87186871	0.49316017	-0.133043997	-0.91086556	-1.402752875	-0.949089673
Lysine	0.449057173	0.942552041	-0.545087393	-0.064346099	0.112416798	0.3960128	-0.258327893	-1.552059701	-0.258935531	1.877654675	3.035484362	-0.082264856	-0.493673108	-0.799252647	-0.707837123	0.973029416	0.156334552	0.058424381	0.425911123	0.467985017	1.339152693	0.338641106	0.289336181	-0.082417621	0.334244495	-0.411415409
Methionine	0.947543983	1.720624115	-0.022408219	-0.185161436	0.988092525	0.524669391	-0.383959967	0.456415859	0.383886262	1.036952299	0.613508342	0.532926446	-1.53175531	-1.783797002	1.484461359	0.362400978	1.023534329	0.669858036	0.346906493	0.231236407	2.187918196	0.077673005	0.860998058	0.285470356	0.049418291	0.369105593
Phenylalanine	0.974539103	1.565773424	-0.094760178	-0.059550839	0.898347919	0.255806398	0.247274148	1.145378772	-0.489145633	2.758166488	0.560178653	-1.046940729	-0.879213611	-1.541946304	0.725406676	0.579240054	0.537733244	0.880345645	0.535863707	0.01568401	2.313153136	0.350038099	1.145925461	-0.930218545	0.208926685	0.837339131
Proline	-0.416956929	0.065754984	-0.256216352	0.273419463	-0.364265756	0.23263554	3.02731039	4.475055595	3.941818926	-5.0316813	3.60518686	-7.862031591	-0.42381121	-1.912699148	-5.109822849	-1.756018839	-2.005698252	-2.184770098	0.746622107	0.678452923	1.206067342	0.918578585	-0.153738106	-0.290160761	-0.919179067	-1.059956471
Serine	0.886073004	0.812690581	0.159116532	-0.801309278	-0.278090996	-0.139216247	0.094661195	1.55767285	-0.05665373	1.619302288	-0.506305449	-3.190942692	-0.094053368	-0.101463736	1.112964801	0.190520863	0.413007244	0.418140013	-0.595219689	-1.171000978	1.243771932	0.154210927	0.333882799	0.181175895	-0.446095863	0.403940347
Threonine	0.27924325	0.904068159	0.153386059	-0.65524313	-0.098679649	0.357840352	0.390600497	0.656939932	0.783521573	0.14284994	-0.527667378	-1.209864762	-0.539760551	-0.858345742	0.628784053	0.130337088	0.263254895	0.624898382	0.103235601	-0.767111847	1.138640736	0.32955518	0.24653224	0.044610131	-0.453446788	0.142647978
Tryptophan	1.13840713	1.857958318	0.01791746	0.495025601	1.02064322	0.782087703	1.124882614	0.397420823	0.528390159	-0.568765263	1.881602477	-1.633606948	-0.42018339	-0.914547023	3.467408773	0.283319783	0.831604428	1.132634895	-0.392952003	0.148377343	1.479479843	-0.384781008	0.354859342	1.372321866	1.331169382	0.78616743
Tyrosine	0.868944566	1.380761305	0.074562033	0.439834454	0.814504846	0.785041782	0.110013275	1.410016508	-1.60149273	2.50884253	3.042109256	-1.913612985	-0.265843789	-0.840706789	1.129598934	0.020478159	0.787391209	0.357897758	0.02023684	0.643819864	1.852422677	-0.22830429	0.989241627	1.085133631	0.256635063	0.660497815
Valine	-0.06763795	0.421683735	-0.218321925	-0.266306543	-0.120307309	-0.001482866	-3.154092652	6.607153871	-4.02347958	-2.925226663	-3.931393163	6.511037329	-1.156920919	-1.532667023	-3.091330491	-1.752139392	-1.479648969	-1.578194367	0.488261183	0.319886404	1.235929292	0.425578127	-0.237479271	-0.711958412	-1.356556215	-0.942576919
Malic acid	-0.137230176	0.174920256	0.102368323	0.101755043	-0.661786051	-0.883033285	-0.703827965	-1.733864504	-0.252726292	-0.824909577	0.654693358	0.838808244	-0.020191353	0.615727622	0.697837221	0.31709906	0.020084907	0.181323159	-0.500300066	-0.845958466	0.404454026	-0.736121875	-0.11992179	-0.469853855	-0.019505464	0.070652405
N-6-Trimethyllysine	0.752636426	0.18650925	0.076311828	0.552146005	0.360519608	1.150393687	-1.102224218	-0.171537598	0.207004635	0.611975204	1.756547519	1.784532544	-0.732609285	-1.220457947	0.306070907	-0.150639365	0.140568114	0.235656605	0.406496104	0.842133655	0.431394708	0.359086757	0.688380674	1.000128263	0.464153432	-0.081897
N6-Acetyllysine	-0.397196728	-1.691922362	-1.711341363	-0.268796451	-1.944107083	-0.299422188	-0.313891584	1.9024049	-2.557788783	-2.251969236	-0.564002028	-0.638162143	1.407199931	0.121869543	-2.808658365	-1.044761767	-0.614899918	-1.111927656	-0.408760331	-0.9118873	0.213621204	-1.551823873	-0.661393904	-1.806438237	-1.265069857	-0.765711068
N-Acetylasparagine	-0.031752553	-0.584846821	0.146948508	-0.920544426	0.437466705	0.592128521	0.413556522	-2.361292318	0.001387947	1.558201317	2.342365575	-2.107433966	2.824572945	1.764164394	1.948784779	2.374524828	-0.065240279	0.931205835	-1.050848157	-0.529041301	-0.579188602	-0.425705653	0.118998671	0.603760014	1.686290685	-0.166808983
N-Acetyl-Asp-Glu	0.250383554	-0.478009558	-0.078159006	0.7057725	1.148840344	1.016530718	0.590679691	2.459844561	-1.393093146	-1.393315175	3.592361345	-0.3289117	0.718685986	-0.108320394	-1.151980339	0.891574165	-1.875127465	-0.576941173	1.371097674	0.72101976	-0.23644679	0.02209791	0.36342787	1.753101822	0.22733593	-0.159684757
N-Acetyl-D-glucosamine	2.020933099	2.157340205	-1.156977858	-0.025760737	2.000135351	-0.645426285	1.743702877	0.199701872	1.369685037	-2.402636355	1.405659044	-0.213623018	-2.630829629	-4.107967989	0.939705134	0.6146075	-0.177285876	0.014596252	0.559568101	-0.159123929	2.473807442	1.208464054	-0.011013601	0.026119967	0.513076894	-0.309076773
N-Acetyl-D-glucosamine 1-phosphate	0.674920512	0.366641241	0.07196483	-0.944153495	0.073100394	-0.216812948	-0.985053242	-1.328439789	1.167396988	0.353611529	-0.642340458	-0.966810069	-2.686189251	-2.406933676	0.947490458	-0.956421956	-0.45807485	-0.879453005	-0.182391318	-1.443609562	0.079707563	0.335479912	-1.374774857	-0.406779966	1.43247445	-0.024089225
N-Acetylglutamic acid	2.01400951	-2.040070407	-2.568450654	-0.734378134	-0.108148672	-2.89074539	1.305434749	3.315831538	-3.610948908	-2.86657176	-2.190929194	-2.800028538	-0.498495015	1.108893871	-2.324327574	-3.487543872	1.285974335	-0.019614017	0.694752878	-1.360323664	-0.824282581	-0.374236953	-2.737880078	-2.068643799	-2.260098061	0.147381685
N-Acetylglutamine	0.699564871	-1.165221046	-0.010242381	-0.506796274	-0.058053602	0.294932673	-0.785840799	0.956552949	-0.075924641	-0.756874005	0.070480116	-0.663915312	2.770785095	1.836383224	1.807383224	2.072549676	0.446448038	0.856245118	-1.179323002	-0.312053073	0.074451371	-0.777766256	0.025088344	-0.013294187	1.185240032	-0.336568196
N-Acetylalanine	-0.252863291	1.262767565	0.469834636	-0.521390012	0.333127975	0.650059887	0.596861156	0.274539248	-1.463792874	0.291124996	1.271643599	-0.400921568	-0.796234182	-1.369496705	1.025940178	-0.316354689	0.460515607	0.083992487	-0.18783683	-0.330798238	1.473763935	-0.303279391	1.220999212	0.320524988	-0.514395685	-0.004983778
N-Acetylaspartic acid	-0.306554462	0.244040653	-0.603612913	-0.012968911	0.156799808	-0.035099856	-1.131216116	0.735166874	-3.52471544	-3.274171346	3.986384011	1.185461218	0.203622667	-0.735370699	-0.461762904	-2.01540736	-0.969994003	-0.163639599	0.022439611	-0.772411472	-0.659325818	0.104633045	0.648853881	-0.95725947	0.081783726	-0.189037823
N-Acetylornithine	0.160318409	0.42218068	-0.670140788	0.648892611	-0.492049977	-0.824716563	-0.47084743	2.072501963	-1.495798709	-0.28674099	0.366244214	-0.759503696	-0.369402325	-0.28053372	-1.131504138	0.717128579	-1.201447031	-0.527088339	0.422182113	-0.339853471	0.18281019	0.417255127	-0.744606328	-0.167044344	0.626816632	-1.284000103
N-Acetyl-tryptophan	-0.592333912	-0.910065264	-0.822699279	-0.698609012	4.823928564	-0.886785694	0.477809031	-2.015589607	1.690606912	0.814894589	1.201350199	-1.286238126	1.39605266	7.021221483	1.54881998	2.405561511	1.382073321	1.635481306	-1.742075571	7.216421683	-3.001422205	-2.717229967	0.194286736	0.436593228	0.936826127	-0.125887764
NADH	-0.657693185	-5.530262281	-0.042717772	-2.147805907	-0.609761246	0.419358297	-0.826793607	-4.418192808	0.849330264	2.225581204	-0.789327511	-1.681408519	0.533664878	0.820096216	-1.354585957	0.834115138	2.525862827	-1.840190879	-0.64067573	0.531916754	-2.967449955	-1.231375823	-1.317263171	-2.121520331	-0.935320643	-0.124773146
N-Formylmethionine	0.313466857	-0.565701927	2.019660865	1.625093111	0.956983019	2.229311968	1.279460609	1.04478019	-1.596062308	1.244541645	1.836146183	1.774373006	-0.242146956	-1.014808269	1.518433457	1.868884846	-0.802867919	-0.159427773	1.396915709	1.18030643	-0.140806842	0.567043773	0.820787409	1.083616228	0.770614038	2.429558733
Niacinamide	0.584557025	1.119132181	0.169826255	1.290890463	-0.49442144	-0.260574635	-0.945588686	0.320250216	-0.324490201	-1.272454622	2.672539302	1.476733739	-0.840482745	-0.36723357	-0.22530121	-0.437571635	-0.112032563	-0.440678188	0.745257298	-0.390785471	1.405198384	-0.125609574	0.73237599	0.033807705	0.388470298	0.102218436
Nicotinamide ribotide	0.1538392	0.144411058	-1.037990348	-1.062918717	0.314888564	0.809142384	0.358228512	1.281798022	-0.623803907	-1.639401866	0.012284069	-1.352138561	-2.346228892	-0.799118031	-1.901648908	-3.127498094	-0.509992489	-3.417091537	-0.023727233	0.574505029	-2.04463673	0.277070559	-0.164875038	0.214854325	-1.189595105	0.595296467
Ornithine	1.04076616	2.209398234	-0.553954494	-0.2083069	0.533538056	0.258194237	1.123229494	-0.822504559	0.29057201	1.395180137	0.22132206	0.856682345	-0.076750934	-0.360102002	0.55148173	0.969346086	0.326755352	0.950222441	0.446019571	-0.189613267	1.969696095	0.751169016	0.671497931	-0.306042322	0.588294851	0.298389312
Orotic acid	0.052976389	-3.047894334	-2.658930214	-3.403474415	-1.275591299	-1.853777625	-1.231784308	1.182748003	-3.909810738	-2.968723073	-2.570537253	-2.322143498	-2.651702331	-0.748214591	-2.804611709	-0.102623362	-1.099911456	-1.003878099	-1.117127283	-0.507681328	-1.490179491	-1.175936811	-2.74597162	-2.993959048	-2.680455272	-3.293317389
Oxidized glutathione	0.168163154	-7.274778706	1.723305456	-0.014298059	-1.930655045	-0.209131079	0.355121235	-2.103133454	-0.794960955	-0.522805314	0.158189207	-1.848208624	-0.449460849	0.647487316	-0.947393018	0.40725954	0.407537589	-3.379493765	-1.807573238	0.587509521	-4.075658174	-1.338881888	2.453974463	1.975231771	-0.111439767	-5.878624143
2-Oxoglutaric acid	-0.403415524	-0.471460093	3.511384167	1.624868007	0.213459394	0.801112345	3.200196446	2.615399736	4.157192463	0.107278624	-0.424094424	-1.438813259	-0.178106949	-1.541811189	-2.192273097	1.016246923	-0.61075082	-1.154160703	2.418799058	-0.198980271	2.006095192	1.643136907	1.149478949	2.63840901	0.482866942	-1.144400532
Palmitic acid	-1.057091631	-1.13077024	0.874763662	-0.887359831	-0.39562266	-0.744867686	-0.106517158	-1.320778628	-1.643617233	-0.861055028	-1.083845768	0.380838395	-2.66480144	-0.043817189	-0.331610548	-0.476503227	-1.458295993	-0.494090212	-0.002019775	-0.264582989	-1.202097144	-0.910292909	-0.409769515	-1.579295803	-1.660843525	0.711619126
Pantothenic acid	1.434481077	1.928011701	-0.549731304	0.310777634	1.057008609	-0.220576844	1.336233306	-0.806385455	2.307520771	1.630850252	1.464323117	-1.118705895	-0.25735238	-0.03996608	-0.245838339	-0.270858662	0.069945036	-0.280152349	0.387781335	-0.007246936	2.18473466	-0.267506649	2.353050143	0.472490022	-0.539738735	1.265640805
Phosphoenolpyruvic acid	0.214719573	1.121570797	-1.440380181	-0.212121137	0.141963017	0.101940323	-0.754955871	-0.439279861	2.762892433	2.611511963	-1.273550222	-1.419383552	-0.04064009	0.375832553	-1.110415445	-0.549328085	-0.300249556	0.054119506	-0.051046621	0.516134309	-0.387165678	0.360235735	-0.22156251	1.190722283	1.141559255	-1.605591917
Choline phosphate	-0.100432422	-2.053933839	-0.236519136	-0.601307784	-0.755317711	-0.773027184	0.130655938	-1.594624281	1.887847645	2.952477382	-3.661470959	-1.652462724	0.48267042	0.606783615	-1.464685583	-0.744698921	0.242676756	0.705221503	-0.682725894	-0.038587817	-0.418497831	-0.632907549	-0.413376463	-1.231669357	-0.557960826	-0.329684312
Phosphoserine	1.108671272	-0.820340991	-0.050068704	-1.296375596	-0.8520773	-1.0104447	0.277113741	1.763074325	-2.215072058	-1.537859523	-0.077437486	-1.227677325	1.965368983	4.622112112	-1.034283792	0.584720165	-1.323890883	-0.586747558	-0.383142923	-1.384700346	-0.554378139	-0.527933957	-0.215095143	-0.139370175	0.442137827	-1.196513374
CAR 3:0	-0.196906246	-2.382104725	-0.778579498	-1.129865582	-0.567977146	-1.374958723	-0.296131782	-0.466336312	-1.560717985	-1.044230954	-0.804433465	-1.489468987	1.535333352	1.442171814	0.206036975	0.891304921	0.787922982	1.746411414	-0.191595019	-1.360958361	-1.333019456	-0.3804719	-2.762239522	0.292956744	-1.58061374	-0.745199682
Pyroglutamic acid	0.013960795	0.542717027	0.772423315	0.304641084	-0.223215134	-0.004698529	-0.082226532	0.256624902	0.426233403	0.308990129	0.012708862	-0.006733175	-1.289885301	-0.526975865	-0.072711218	0.357135641	-0.212297055	-0.299966406	-0.199411522	0.661019796	0.481879552	0.535675605	0.702284015	-0.389724555	0.436313818	-0.680419279
Pyruvic acid	-0.202340397	0.349182029	1.090001819	0.723227185	-0.221301057	-0.107266876	-0.260431593	0.0255278	0.303308826	0.201999244	0.172549163	0.239180971	-1.698741609	-0.644511179	-0.065893017	0.032788098	-0.951208882	-0.745374464	-0.156745577	0.629722657	-0.356418284	0.691560653	-0.101334527	1.02676408	0.508922637	-0.700046895
Riboflavin	2.478512046	2.609690666	-0.068479065	-0.551467335	0.7409527	-2.007198835	-0.055044639	0.04942248	0.644765438	0.499325526	0.683365691	0.270850073	-3.865147961	-0.640162549	-0.064642815	1.818490506	-0.689467639	-1.236652982	0.665888603	-0.696439662	3.430947756	0.226642303	1.069466358	-0.153149412	-1.30351391	0.28995446
S-Adenosylhomocysteine	0.589042023	0.060554869	0.698503578	0.539316244	1.263586334	0.197167009	0.233758657	0.486883536	0.533190425	0.533884934	0.385968869	0.21363476	0.118084782	-0.88622675	0.243300942	-0.848591911	-0.154901045	-0.960509051	0.202364592	-0.018465858	0.600797701	0.01229881	-0.183749415	0.051974583	0.817053131	2.341387282
S-Adenosylmethionine	-0.556809112	-2.520320112	0.628491307	0.074238501	0.937143444	-1.042651971	-0.948543417	-0.340859474	-0.505025938	-0.513374243	-0.73225784	-0.663777228	-0.071654265	-0.496200357	-0.984996504	-3.80472644	-0.522448197	-2.646758121	-1.708946353	0.36187431	-2.692692598	-0.594045186	-1.511398924	0.593363323	-1.147306375	2.576654414
Succinic acid	0.600841308	0.479409699	-0.644921977	0.699007753	0.744265275	-0.446821605	-0.134846382	0.334501691	0.421249932	0.270245356	0.1445586	0.108477743	-0.148172078	0.068388327	-0.09551464	-1.064673269	0.871321789	-1.603766403	0.334665538	-0.088483659	-1.119956634	0.659394271	0.764503738	0.252807869	-0.693664965	1.608045438
Taurine	-0.197815051	-0.512483431	0.138114742	-0.160551312	-0.852568522	0.733847905	-0.441334646	-0.18794442	-0.130568535	-0.259174377	-0.31361282	-0.329363187	-0.632104968	-0.384511807	-0.427368727	-1.888069542	-0.804179608	-0.061134287	-0.650574737	0.183304013	-0.634788	-0.316965547	-0.439940974	-0.055096112	0.111098381	0.127327206
Thymidine	-0.796371383	-0.209526447	2.393206591	-0.020467743	-0.189174635	0.272677437	-0.154519256	0.281050026	0.445965831	0.403393039	0.26816439	0.382570925	-0.020852573	0.713917459	0.11923439	1.51102453	0.035126768	0.809456816	0.216593509	0.543765327	0.588181227	0.805131504	0.172049877	-0.744160124	-0.172479686	0.642230882
Thymine	0.404505028	1.268598696	0.227663767	0.206510837	0.536660673	0.697342892	0.251305926	0.48673443	0.451535628	0.371807603	0.444585514	0.445863859	-1.39700726	-1.75733267	0.09240679	0.131201599	-1.45619287	0.162923469	0.285511134	0.371569563	0.583821425	0.982357855	0.978949622	-0.058763467	0.158044498	0.560585939
Uracil	0.61457139	0.863969221	-1.230761056	-0.104333766	1.000649547	-0.229287486	-0.22106937	-0.022619448	0.36596842	0.061239126	-0.014240681	-0.151419137	-1.444358713	-2.889149998	-0.40193195	-0.699213558	-1.754155563	-0.317180013	-0.239144211	-0.038601647	0.59096112	0.248634496	-0.258312572	-0.5434073	0.605634575	0.25601338
Uric acid	-0.705601606	-0.529583473	0.015629374	-0.407737284	-0.606864703	-0.308992979	-0.471605542	0.11244663	0.077766995	-0.22500611	-0.279948166	-0.153367478	0.566856029	0.285274089	-0.395363794	2.238964166	0.983853678	-0.122724549	0.221325626	-0.283001218	-0.416561537	0.79295096	-0.229000991	-0.531833565	-1.342920214	-0.532868623
Uridine	-0.188588325	0.003928009	1.26373733	0.294197669	-0.270739534	0.007972391	-0.200721433	0.056442965	0.296286047	0.184474263	0.033711075	0.083994689	-0.570682412	-0.235294899	-0.142996941	-0.602645167	0.267977832	-0.965577897	-0.213255732	0.009845302	0.706918849	-0.139581689	-0.484799692	0.277416393	0.431552173	0.455034491
UDP-glucose	-0.742583404	-4.387327417	1.725466245	0.018418011	-0.520348177	1.793663729	-0.729382719	-0.441022839	-0.369254641	-0.573953433	-0.383460328	-0.358313219	0.114349865	1.155073224	-0.518893691	-1.873645025	-1.402244836	-1.51872682	-1.495022876	2.223395203	-2.926973625	-2.03110695	-1.211644832	-0.175519435	1.164781182	1.140025873
UDP-N-acetylglucosamine	-0.722146452	-5.24878989	0.469760839	0.582272078	-1.279419465	1.266313016	-1.201441927	-0.864298719	-0.755746916	-0.946681575	-0.927282959	-0.947254855	0.184635191	-0.45097068	-1.148717469	-3.73495724	-1.751722305	-2.185874307	-1.628458939	0.914608021	-4.436924736	-1.64601157	-1.425623765	-1.642460339	2.14372411	0.671336002
Urocanic acid	-0.142582331	-1.391452527	-0.764601899	0.203802567	1.354430284	0.979771232	0.02192678	0.291163097	0.291061762	0.26532901	0.179827694	0.035166861	-1.041355474	-1.119393808	-0.184194767	1.038314995	-0.605415983	0.542424066	0.548469458	2.41787874	-1.43228345	-0.263744838	0.202648099	-0.133449403	-0.367358584	-0.089598334
Xanthine	0.258697891	0.67808858	-0.08593451	-0.000817494	0.138236729	0.01978647	0.086231939	0.415443432	0.505581423	0.408714506	0.145286338	0.015253083	-0.055703764	-0.245403257	0.051056752	1.305791975	0.474839302	0.278341707	0.452640236	-0.009009356	0.943748908	0.450436992	0.372691305	-0.030867368	-0.192155326	-0.264439799
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
1-Methyladenosine
1-Methyl nicotinamide
2-Hydroxyhexanoic acid
2-Hydroxyvaleric acid
3-Phosphoglyceric acid
cis-4-Hydroxyproline
4-Pyridoxic acid
6-Phosphogluconic acid
N-Acetylcysteine
Adenine
Adenosine
AMP
ATP
ADP
ADP-glucose
Allantoin
Aminoadipic acid
Argininosuccinic acid
Dimethylarginine
Betaine
CAR 4:0
Caprylic acid
Carnosine
CDP-Ethanolamine
Choline
cis-Aconitic acid
CDP-choline
Citric acid
Citrulline
Creatine
Creatinine
Cytosine
Deoxyinosine
Deoxyuridine
Fructose
Glucose
Ribose
Ribose 5-phosphate
D-Ribulose
Ribulose 5-phosphate
Sedoheptulose 7-phosphate
FAD
"Fructose 1,6-bisphosphate"
Fructose 6-phosphate
Fumaric acid
Galactonic acid
Gluconic acid
Glucosamine
Glucosamine 6-phosphate
Glucose 6-phosphate
sn-Glycero-3-phosphate
sn-Glycero-3-phosphocholine
Glycine
Guanidoacetic acid
Guanosine
GDP
GMP
CAR 6:0
Hippuric acid
Hypotaurine
Hypoxanthine
Indolelactic acid
Indoxyl sulfate
Inosine
IMP
CAR 4:0;3Me
Kynurenic acid
Alanine
Arginine
Asparagine
Aspartic acid
Carnitine
Cystathionine
Cystine
"4,5-Dihydroorotic acid"
Glutamic acid
Glutamine
Glyceric acid
Histidine
Isoleucine
Kynurenine
Lactic acid
Leucine
Lysine
Methionine
Phenylalanine
Proline
Serine
Threonine
Tryptophan
Tyrosine
Valine
Malic acid
N-6-Trimethyllysine
N6-Acetyllysine
N-Acetylasparagine
N-Acetyl-Asp-Glu
N-Acetyl-D-glucosamine
N-Acetyl-D-glucosamine 1-phosphate
N-Acetylglutamic acid
N-Acetylglutamine
N-Acetylalanine
N-Acetylaspartic acid
N-Acetylornithine
N-Acetyl-tryptophan
NADH
N-Formylmethionine
Niacinamide
Nicotinamide ribotide
Ornithine
Orotic acid
Oxidized glutathione
2-Oxoglutaric acid
Palmitic acid
Pantothenic acid
Phosphoenolpyruvic acid
Choline phosphate
Phosphoserine
CAR 3:0
Pyroglutamic acid
Pyruvic acid
Riboflavin
S-Adenosylhomocysteine
S-Adenosylmethionine
Succinic acid
Taurine
Thymidine
Thymine
Uracil
Uric acid
Uridine
UDP-glucose
UDP-N-acetylglucosamine
Urocanic acid
Xanthine
METABOLITES_END
#END