#METABOLOMICS WORKBENCH ryant_20220217_081124 DATATRACK_ID:3094 STUDY_ID:ST002189 ANALYSIS_ID:AN003583 PROJECT_ID:PR001395
VERSION             	1
CREATED_ON             	June 6, 2022, 9:19 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolomic profiling reveals muscle metabolic changes following iliac
PR:PROJECT_TITLE                 	arteriovenous fistula creation in mice
PR:PROJECT_TYPE                  	Study of the skeletal muscle metabolome in mice with iliac arteriovenous fistula
PR:PROJECT_TYPE                  	via 1H NMR
PR:PROJECT_SUMMARY               	In the present study, we hypothesize that the creation of an iliac AVF would
PR:PROJECT_SUMMARY               	result in significant alterations to the limb muscle metabolome. Recently, our
PR:PROJECT_SUMMARY               	group developed a new murine model to address the pathophysiology of
PR:PROJECT_SUMMARY               	access-related hand dysfunction (ARHD) in mice, where AVF creation is performed
PR:PROJECT_SUMMARY               	in the iliac artery/vein. Because of the anatomical location of the AVF
PR:PROJECT_SUMMARY               	creation, this model produces clinically relevant changes in the mouse hindlimb
PR:PROJECT_SUMMARY               	including hemodynamic alterations, muscle weakness, and mitochondrial function
PR:PROJECT_SUMMARY               	impairment.
PR:INSTITUTE                     	University of Florida
PR:DEPARTMENT                    	Applied Physiology and Kinesiology
PR:LABORATORY                    	Rm 42 and Rm 43
PR:LAST_NAME                     	Ryan
PR:FIRST_NAME                    	Terence
PR:ADDRESS                       	1864 Stadium Rd, FLG 114, Gainesville, FL, 32611, USA
PR:EMAIL                         	ryant@ufl.edu
PR:PHONE                         	352-294-1700
PR:FUNDING_SOURCE                	National Institutes of Health (NIH) grant R01HL148597 (STS). Additional salary
PR:FUNDING_SOURCE                	support was provided by NIH grants R01DK119274 (SAB) and R01HL149704 (TER), and
PR:FUNDING_SOURCE                	a postdoctoral fellowship (POST903198) from the American Heart Association (KK).
PR:PROJECT_COMMENTS              	Metabolomic study via NMR
PR:PUBLICATIONS                  	Frontiers
PR:CONTRIBUTORS                  	Ram B. Khattri, Kyoungrae Kim, Erik M. Anderson, Brian Fazzone, Kenneth C
PR:CONTRIBUTORS                  	Harland, Qiongyao Hu, Victoria R. Palzkill, Tomas A. Cort, Kerri A. O’Malle,
PR:CONTRIBUTORS                  	Scott A. Berceli, Terence E. Ryan, Salvatore T. Scali
#STUDY
ST:STUDY_TITLE                   	Metabolomic profiling reveals muscle metabolic changes following iliac
ST:STUDY_TITLE                   	arteriovenous fistula creation in mice (Aqueous)
ST:STUDY_SUMMARY                 	In the present study, we hypothesize that the creation of an iliac AVF would
ST:STUDY_SUMMARY                 	result in significant alterations to the limb muscle metabolome. Recently, our
ST:STUDY_SUMMARY                 	group developed a new murine model to address the pathophysiology of
ST:STUDY_SUMMARY                 	access-related hand dysfunction (ARHD) in mice, where AVF creation is performed
ST:STUDY_SUMMARY                 	in the iliac artery/vein. Because of the anatomical location of the AVF
ST:STUDY_SUMMARY                 	creation, this model produces clinically relevant changes in the mouse hindlimb
ST:STUDY_SUMMARY                 	including hemodynamic alterations, muscle weakness, and mitochondrial function
ST:STUDY_SUMMARY                 	impairment.
ST:INSTITUTE                     	University of Florida
ST:DEPARTMENT                    	Applied Physiology and Kinesiology
ST:LABORATORY                    	Rm 42 and Rm 43
ST:LAST_NAME                     	Ryan
ST:FIRST_NAME                    	Terence
ST:ADDRESS                       	1864 Stadium Rd, FLG 114, Gainesville, FL, 32611, USA
ST:EMAIL                         	ryant@ufl.edu
ST:NUM_GROUPS                    	4
ST:TOTAL_SUBJECTS                	34
ST:NUM_MALES                     	All
ST:STUDY_COMMENTS                	Metabolomic study via NMR
ST:PUBLICATIONS                  	Frontiers

ST:STUDY_TYPE                    	Study of the skeletal muscle metabolome in mice with iliac arteriovenous fistula
ST:STUDY_TYPE                    	via 1H NMR
ST:PHONE                         	352-294-1700
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:GENOTYPE_STRAIN               	C57BL/6J
SU:AGE_OR_AGE_RANGE              	13 weeks
SU:WEIGHT_OR_WEIGHT_RANGE        	(28.4±1.1 g (control SHAM mice) vs 26.4±2.1 g (control AVF mice) vs 23.6±2.1
SU:WEIGHT_OR_WEIGHT_RANGE        	(CKD SHAM mice) vs 24.7±1.3 (CKD AVF mice), N=8-10/group).
SU:GENDER                        	Male
SU:ANIMAL_ANIMAL_SUPPLIER        	Jackson Labs (Stock # 000664)
SU:ANIMAL_HOUSING                	Housed in a temperature of 22 oC
SU:ANIMAL_LIGHT_CYCLE            	12-hour light/12-hour dark
SU:ANIMAL_FEED                   	Ad libitum (Casein control diet vs. adenine-supplemented diet to induce CKD)
SU:ANIMAL_WATER                  	free access to food and water (3-5 animals per cage).
SU:ANIMAL_INCLUSION_CRITERIA     	(3-5 animals per cage).
#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           	-	Sample name	Factor1***:Group	RAW_FILE_NAME=raw data file names
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS18_Quad_Aq	Factor1***:CKD_AVF	RAW_FILE_NAME=Terence_MS18_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS26_Quad_Aq	Factor1***:CKD_AVF	RAW_FILE_NAME=Terence_MS26_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS27_Quad_Aq	Factor1***:CKD_AVF	RAW_FILE_NAME=Terence_MS27_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS28_Quad_Aq	Factor1***:CKD_AVF	RAW_FILE_NAME=Terence_MS28_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS29_Quad_Aq	Factor1***:CKD_AVF	RAW_FILE_NAME=Terence_MS29_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS30_Quad_Aq	Factor1***:CKD_AVF	RAW_FILE_NAME=Terence_MS30_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS36_Quad_Aq	Factor1***:CKD_AVF	RAW_FILE_NAME=Terence_MS36_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS37_Quad_Aq	Factor1***:CKD_AVF	RAW_FILE_NAME=Terence_MS37_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS39_Quad_Aq	Factor1***:CKD_AVF	RAW_FILE_NAME=Terence_MS39_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS40_Quad_Aq	Factor1***:CKD_AVF	RAW_FILE_NAME=Terence_MS40_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS6_Quad_Aq	Factor1***:CKD_SHAM	RAW_FILE_NAME=Terence_MS6_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS7_Quad_Aq	Factor1***:CKD_SHAM	RAW_FILE_NAME=Terence_MS7_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS8_Quad_Aq	Factor1***:CKD_SHAM	RAW_FILE_NAME=Terence_MS8_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS9_Quad_Aq	Factor1***:CKD_SHAM	RAW_FILE_NAME=Terence_MS9_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS10_Quad_Aq	Factor1***:CKD_SHAM	RAW_FILE_NAME=Terence_MS10_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS16_Quad_Aq	Factor1***:CKD_SHAM	RAW_FILE_NAME=Terence_MS16_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS17_Quad_Aq	Factor1***:CKD_SHAM	RAW_FILE_NAME=Terence_MS17_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS20_Quad_Aq	Factor1***:CKD_SHAM	RAW_FILE_NAME=Terence_MS20_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS14_Quad_Aq	Factor1***:CON_AVF	RAW_FILE_NAME=Terence_MS14_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS22_Quad_Aq	Factor1***:CON_AVF	RAW_FILE_NAME=Terence_MS22_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS23_Quad_Aq	Factor1***:CON_AVF	RAW_FILE_NAME=Terence_MS23_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS24_Quad_Aq	Factor1***:CON_AVF	RAW_FILE_NAME=Terence_MS24_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS25_Quad_Aq	Factor1***:CON_AVF	RAW_FILE_NAME=Terence_MS25_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS32_Quad_Aq	Factor1***:CON_AVF	RAW_FILE_NAME=Terence_MS32_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS33_Quad_Aq	Factor1***:CON_AVF	RAW_FILE_NAME=Terence_MS33_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS35_Quad_Aq	Factor1***:CON_AVF	RAW_FILE_NAME=Terence_MS35_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS1_Quad_Aq	Factor1***:CON_SHAM	RAW_FILE_NAME=Terence_MS1_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS2_Quad_Aq	Factor1***:CON_SHAM	RAW_FILE_NAME=Terence_MS2_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS3_Quad_Aq	Factor1***:CON_SHAM	RAW_FILE_NAME=Terence_MS3_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS4_Quad_Aq	Factor1***:CON_SHAM	RAW_FILE_NAME=Terence_MS4_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS5_Quad_Aq	Factor1***:CON_SHAM	RAW_FILE_NAME=Terence_MS5_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS11_Quad_Aq	Factor1***:CON_SHAM	RAW_FILE_NAME=Terence_MS11_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS12_Quad_Aq	Factor1***:CON_SHAM	RAW_FILE_NAME=Terence_MS12_Quad_Aq.raw
SUBJECT_SAMPLE_FACTORS           	-	Terence_MS15_Quad_Aq	Factor1***:CON_SHAM	RAW_FILE_NAME=Terence_MS15_Quad_Aq.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	Two weeks after surgery, mice were anesthetized using isoflurane and the left
CO:COLLECTION_SUMMARY            	quadriceps muscle was rapidly dissected and immediately frozen in liquid
CO:COLLECTION_SUMMARY            	nitrogen and stored at -80oC for metabolite extraction. Euthanasia was carried
CO:COLLECTION_SUMMARY            	out by thoracotomy followed by cervical dislocation.
CO:SAMPLE_TYPE                   	Muscle
CO:COLLECTION_METHOD             	While under isoflurane anesthesia, tissues were rapidly dissected and snap
CO:COLLECTION_METHOD             	frozen in liquid nitrogen and stored at -80°C until metabolite extraction
CO:COLLECTION_LOCATION           	University of Florida, Applied Physiology and Kinesiology, 1864 stadium RD,
CO:COLLECTION_LOCATION           	Gainesville, FL 32611
CO:STORAGE_CONDITIONS            	-80℃
CO:STORAGE_VIALS                 	cryovials
#TREATMENT
TR:TREATMENT_SUMMARY             	Briefly, mice were acclimated to a standard casein-based chow (Control Diet) for
TR:TREATMENT_SUMMARY             	7 days. Thereafter, the animals were randomly assign to either remain on Control
TR:TREATMENT_SUMMARY             	Diet (non-CKD groups) or receive adenine-supplemented diet to induce CKD.
TR:TREATMENT_SUMMARY             	Following three weeks of the casein/adenine diet, animals were randomly assigned
TR:TREATMENT_SUMMARY             	to receive either an arteriovenous fistula surgery (AVF) or sham surgery (SHAM)
TR:ANIMAL_VET_TREATMENTS         	none
TR:ANIMAL_ANESTHESIA             	isoflurane
TR:ANIMAL_FASTING                	non-fasted
TR:ANIMAL_ENDP_EUTHANASIA        	Euthanasia was carried out by thoracotomy followed by cervical dislocation.
TR:ANIMAL_ENDP_TISSUE_COLL_LIST  	Skeletal muscle (quadriceps)
TR:ANIMAL_ENDP_TISSUE_PROC_METHOD	Two weeks after surgery, mice were anesthetized using isoflurane and the left
TR:ANIMAL_ENDP_TISSUE_PROC_METHOD	quadriceps muscle was rapidly dissected and immediately frozen in liquid
TR:ANIMAL_ENDP_TISSUE_PROC_METHOD	nitrogen and stored at -80oC for metabolite extraction.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Weights of frozen quadriceps specimens were weighed using a microbalance
SP:SAMPLEPREP_SUMMARY            	(Mettler-Toledo, Columbus, OH, USA). Next, a slightly modified FOLCH extraction
SP:SAMPLEPREP_SUMMARY            	was performed to extract aqueous and lipid phase metabolites. The aqueous phase
SP:SAMPLEPREP_SUMMARY            	was lyophilized overnight (Labconco Corporation, Kansas, MO, USA) and the lipid
SP:SAMPLEPREP_SUMMARY            	phase was dried by passing inert nitrogen gas. The resulting aqueous and lipid
SP:SAMPLEPREP_SUMMARY            	phase dry powders were stored at -80oC until analysis using nuclear magnetic
SP:SAMPLEPREP_SUMMARY            	resonance (NMR). The dry powder of aqueous phase samples was dissolved in 50 µL
SP:SAMPLEPREP_SUMMARY            	of phosphate buffer system (50 mM, pH 7.2) consisting of 0.5 mM D6-DSS, 2 mM
SP:SAMPLEPREP_SUMMARY            	EDTA and 0.2% NaN2. Lipid phase dry powders were dissolved in 70 µL of CDCl3
SP:SAMPLEPREP_SUMMARY            	supplemented with 10 mM of pyrazine (as internal NMR standard). All samples were
SP:SAMPLEPREP_SUMMARY            	loaded into 1.5 mm optical density (O.D.) NMR tubes.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	AVF_NMR_Aqueous_Phase_Procedures.docx
SP:PROCESSING_METHOD             	Lyophilization and Homogenization
SP:PROCESSING_STORAGE_CONDITIONS 	-80℃
SP:EXTRACTION_METHOD             	Modified FOLCH extraction
SP:EXTRACT_STORAGE               	-80℃
SP:SAMPLE_RESUSPENSION           	In 50 microliter of 50 mM phosphate buffer (pH 7.2) with 2 mM EDTA, 0.5 mM DSS
SP:SAMPLE_RESUSPENSION           	and 0.2% sodium azide for aqueous phase samples.
SP:SAMPLE_SPIKING                	0.5 mM of DSS for aqueous phase samples
#ANALYSIS
AN:DATA_FORMAT                   	fid, 1r
#NMR
NM:INSTRUMENT_NAME               	Bruker Avance III Cryo800 MHz 54 mm
NM:INSTRUMENT_TYPE               	FT-NMR
NM:NMR_EXPERIMENT_TYPE           	1D-1H
NM:FIELD_FREQUENCY_LOCK          	Deuterium
NM:STANDARD_CONCENTRATION        	0.5 mM DSS
NM:SPECTROMETER_FREQUENCY        	799.9
NM:NMR_PROBE                     	CP TXI CryoProbe
NM:NMR_SOLVENT                   	Phosphate buffer (pH 7.2) + 2 mM EDTA + 0.5 mM DSS + 0.2% of sodium azide in
NM:NMR_SOLVENT                   	deuterated environment
NM:NMR_TUBE_SIZE                 	1.5 mm O.D.
NM:SHIMMING_METHOD               	Topshim
NM:PULSE_SEQUENCE                	noesypr1d
NM:WATER_SUPPRESSION             	presat
NM:PULSE_WIDTH                   	90-degree
NM:RECEIVER_GAIN                 	645
NM:OFFSET_FREQUENCY              	2827.31 Hz
NM:CHEMICAL_SHIFT_REF_CPD        	DSS (4,4-dimethyl-4-silapentane-1-sulfonic acid)
NM:TEMPERATURE                   	25 o C
NM:NUMBER_OF_SCANS               	128 scans
NM:DUMMY_SCANS                   	8
NM:ACQUISITION_TIME              	4 s
NM:RELAXATION_DELAY              	1 s
NM:SPECTRAL_WIDTH                	9523.8
NM:NUM_DATA_POINTS_ACQUIRED      	38094
NM:REAL_DATA_POINTS              	65536
NM:LINE_BROADENING               	0.22 Hz
NM:ZERO_FILLING                  	65,536 points
NM:APODIZATION                   	Exponential
NM:BASELINE_CORRECTION_METHOD    	Spline
NM:CHEMICAL_SHIFT_REF_STD        	0 ppm for DSS
NM:BINNED_INCREMENT              	None
NM:BINNED_DATA_EXCLUDED_RANGE    	None
#NMR_METABOLITE_DATA
NMR_METABOLITE_DATA:UNITS	mM
NMR_METABOLITE_DATA_START
Samples	Terence_MS18_Quad_Aq	Terence_MS26_Quad_Aq	Terence_MS27_Quad_Aq	Terence_MS28_Quad_Aq	Terence_MS29_Quad_Aq	Terence_MS30_Quad_Aq	Terence_MS36_Quad_Aq	Terence_MS37_Quad_Aq	Terence_MS39_Quad_Aq	Terence_MS40_Quad_Aq	Terence_MS6_Quad_Aq	Terence_MS7_Quad_Aq	Terence_MS8_Quad_Aq	Terence_MS9_Quad_Aq	Terence_MS10_Quad_Aq	Terence_MS16_Quad_Aq	Terence_MS17_Quad_Aq	Terence_MS20_Quad_Aq	Terence_MS14_Quad_Aq	Terence_MS22_Quad_Aq	Terence_MS23_Quad_Aq	Terence_MS24_Quad_Aq	Terence_MS25_Quad_Aq	Terence_MS32_Quad_Aq	Terence_MS33_Quad_Aq	Terence_MS35_Quad_Aq	Terence_MS1_Quad_Aq	Terence_MS2_Quad_Aq	Terence_MS3_Quad_Aq	Terence_MS4_Quad_Aq	Terence_MS5_Quad_Aq	Terence_MS11_Quad_Aq	Terence_MS12_Quad_Aq	Terence_MS15_Quad_Aq
Factors	Factor1***:CKD_AVF	Factor1***:CKD_AVF	Factor1***:CKD_AVF	Factor1***:CKD_AVF	Factor1***:CKD_AVF	Factor1***:CKD_AVF	Factor1***:CKD_AVF	Factor1***:CKD_AVF	Factor1***:CKD_AVF	Factor1***:CKD_AVF	Factor1***:CKD_SHAM	Factor1***:CKD_SHAM	Factor1***:CKD_SHAM	Factor1***:CKD_SHAM	Factor1***:CKD_SHAM	Factor1***:CKD_SHAM	Factor1***:CKD_SHAM	Factor1***:CKD_SHAM	Factor1***:CON_AVF	Factor1***:CON_AVF	Factor1***:CON_AVF	Factor1***:CON_AVF	Factor1***:CON_AVF	Factor1***:CON_AVF	Factor1***:CON_AVF	Factor1***:CON_AVF	Factor1***:CON_SHAM	Factor1***:CON_SHAM	Factor1***:CON_SHAM	Factor1***:CON_SHAM	Factor1***:CON_SHAM	Factor1***:CON_SHAM	Factor1***:CON_SHAM	Factor1***:CON_SHAM
Pantothenate	0.147614587	0.062956381	0.045346893	0.15496874	0.397136628	0.05171417	0.047917031	0.132597992	0.059493037	0.144314116	0.095655435	0.089369786	0.099786651	0.07701208	0.061492029	0.085406942	0.080973615	0.103125671	0.09067473	0.080115363	0.083487008	0.145692862	0.095122264	0.060711366	0.166091917	0.166227512	0.113435281	0.067630562	0.08816326	0.069888029	0.103938504	0.072662072	0.055797286	0.090198272
2-Hydroxyvalerate	0.382704485	0.209371068	0.152141547	0.181964023	0.318473027	0.17309551	0.144459228	0.270049649	0.182835056	0.338565127	0.286216065	0.231208284	0.271939241	0.245547846	0.216529649	0.270612894	0.256796118	0.311756133	0.317490353	0.280566829	0.16326614	0.248811568	0.260610011	0.198973748	0.397808479	0.535880299	0.372297405	0.238737818	0.287999981	0.244030514	0.329219167	0.236125058	0.180165496	0.296596306
Anserine	1.717553431	3.265898535	2.177195322	2.003411471	2.153447908	4.056027367	3.03399785	1.856475159	3.85271863	1.462086778	4.905060638	3.387864429	5.042112265	4.265406033	3.879003882	3.704119045	4.301334979	5.291069827	3.990589699	2.958615799	2.216352796	2.819904636	1.220579522	3.140040611	2.649873402	5.096868734	6.589441414	4.313849888	5.135509868	4.16339161	4.374481558	3.999188123	3.862277964	4.248284812
Aspartate	0.941939008	0.254436619	0.195699454	0.581358676	0.830932022	0.22766945	0.308687182	0.957204664	0.411407532	0.97289233	0.194686943	0.30777801	0.390281261	0.44526201	0.32778315	0.293304038	0.441316555	0.488359989	0.320581537	0.405903347	0.607015134	0.68637258	0.835482739	0.340448957	1.243855552	0.971404129	0.233667304	0.308238052	0.448478105	0.268577963	0.198208309	0.336102094	0.30065713	0.350930454
Trimethylamine	0.015794153	0.051158104	0.043246779	0.039081038	0.060334218	0.069667169	0.054644299	0.019621198	0.05376153	0.025377766	0.089778565	0.060310191	0.095663236	0.070977552	0.076808999	0.073641164	0.080870068	0.090955561	0.085393957	0.059896289	0.045929815	0.05330815	0.058026143	0.068023319	0.030913007	0.021504958	0.108747873	0.070273892	0.092676379	0.073281353	0.072515235	0.073408965	0.063931742	0.064734744
Taurine	26.70876379	68.83994987	57.67712503	62.58297349	69.84852591	81.2916569	72.51894541	30.29698889	77.11913863	33.88189051	88.76211635	86.25856394	78.99865877	75.97830826	68.93809393	88.56825972	90.47890229	79.03589885	74.73993388	68.98411085	55.61418838	50.89806658	73.58152243	84.3778312	57.30865357	36.93079337	72.7900605	68.30963988	74.28961612	64.21244235	81.69614731	83.07099358	59.56309433	90.58165942
Glycerol	0.736736508	0.968425807	0.708438248	0.83165804	1.333292885	0.934588652	1.230499925	0.991283588	1.04978272	1.174978872	1.121231741	1.015817344	1.04363642	1.15087083	0.781464319	0.952502762	0.957393915	0.912300748	1.432119771	0.92899036	0.907711893	1.26829978	0.955049394	1.550687945	1.125966968	1.857950858	1.032284495	0.735168063	0.924559706	0.681552679	1.490671516	1.095799526	0.554286934	1.132051075
Glycine	3.26708137	2.830232641	1.820642739	1.426344932	5.797006754	3.788162264	3.521665766	3.582417716	3.463893233	4.362285947	5.82947976	4.927446375	4.547302426	5.294293176	3.510574724	4.114450553	3.352017717	3.993809274	1.432119771	4.016638637	3.254438383	3.92671208	4.508545384	5.594419458	5.508278611	5.144722109	4.403820105	3.758879557	4.342880182	3.898784558	4.488572195	3.726358582	3.27176728	4.765804122
Glucose	5.727810463	1.370921134	1.204142788	0.544536658	4.914056622	1.096721711	1.047388412	6.764149911	1.546245808	2.568884832	1.782567158	2.103707096	2.939170447	1.967974751	1.504649437	1.258097835	1.282738029	2.992017038	2.280649769	1.682857449	2.084663405	3.510257236	2.757920868	2.344367193	7.215829262	6.439088082	3.833245329	2.193899327	2.546448813	2.096352075	2.805131011	2.407451285	1.438845502	3.22687456
Allanttoin	0.096708816	0.132585558	0.060281032	0.06596337	0.192119087	0.110895517	0.122743135	0.107710051	0.158074948	0.172147795	0.114911561	0.087755364	0.107414969	0.084483402	0.044381853	0.096227256	0.099715589	0.1256358	0.055383713	0.05598292	0.073439861	0.054273003	0.063024357	0.054064136	0.081343123	0.146272461	0.039960156	0.036684261	0.066332357	0.041080877	0.14031698	0.046627497	0.029423854	0.047519964
ATP	0.537608682	2.091389705	2.524725196	1.980256521	2.220146496	3.352524001	2.287330117	0.459136038	1.83236261	0.695374179	4.602714441	2.32130811	2.772584468	3.1152536	2.53021395	2.509472369	2.837079372	3.318779924	2.648887059	1.94635764	1.810759038	2.368956283	1.798263745	2.713177665	1.068201562	0.982253477	3.722974049	3.159230504	4.436920992	2.720579243	3.853459594	2.46133432	2.588345853	2.322919313
Histidine	0.088204272	1.903197512	1.286980594	0.151693162	0.379655828	2.244601525	1.437983032	0.104818506	2.043740567	0.129929484	2.254842421	2.242201435	2.083974108	2.184786746	1.737542092	2.419443157	1.583645093	2.044944546	2.346466228	1.820151484	0.566946155	0.124104267	0.50435105	1.694268111	0.112518104	0.160609099	2.435577357	1.872057796	2.111929891	1.690380601	2.165788355	1.76736352	1.68872583	3.429686181
Leucine	0.615743557	0.38435936	0.278949584	0.33918787	0.571541927	0.297175425	0.266157712	0.51575385	0.33415782	0.579927695	0.477281182	0.482548226	0.445581035	0.417325163	0.346374846	0.490201831	0.440429666	0.604001901	0.492588628	0.455343401	0.344460133	0.408480578	0.430811143	0.331978656	0.587037053	0.785960053	0.584778901	0.398300013	0.447382935	0.383336453	0.547308	0.407284407	0.307363096	0.454231417
Valine	0.730873127	0.529332891	0.447010201	0.570803827	0.667383547	0.427811865	0.422439796	0.590020593	0.493432115	0.680159494	0.626844676	0.641104407	0.543481788	0.539732129	0.646440547	0.624964368	0.526626042	0.700424209	0.757904724	0.637511602	0.530401537	0.564788183	0.628246372	0.58659942	0.72519158	0.857373537	0.806457722	0.607279404	0.664193176	0.605578361	0.876208213	0.540804803	0.475462241	0.701707211
Isoleucine	0.35713809	0.216916586	0.178141506	0.227661688	0.334437835	0.179005269	0.172626417	0.313740744	0.227978078	0.345003061	0.318891721	0.325027266	0.28219183	0.262886262	0.221953949	0.299435954	0.26930675	0.380631062	0.300823964	0.301808472	0.203655238	0.268059807	0.267554575	0.213009077	0.39564635	0.485162005	0.391100329	0.265859915	0.294040277	0.259373548	0.335517214	0.246448755	0.194972501	0.297699863
Isobutyrate	0.174568244	0.138315288	0.130521098	0.217321743	0.216756299	0.104469158	0.135580123	0.205743924	0.169196238	0.195402091	0.248161334	0.274954028	0.21852815	0.187151907	0.146796126	0.196386626	0.155128875	0.284481811	0.165806745	0.16504851	0.163878739	0.144069123	0.139546042	0.114814596	0.191256034	0.212817822	0.226248028	0.131066502	0.182232346	0.127423643	0.228390774	0.140077816	0.08945009	0.18750309
Lactate	24.81114638	42.49771092	45.87582139	25.36011522	34.93934387	68.93087012	37.22635455	15.92384666	31.65026204	30.402268	84.98484958	46.94055905	49.26720844	43.76196046	46.85646364	53.28047999	42.30990509	41.82155101	68.81630634	44.193862	33.22455538	32.67654227	32.94563254	60.91258831	26.93942224	38.62718668	85.49998433	74.28200865	78.52255559	76.29381728	107.1511459	46.62266932	38.84569229	45.77832041
Alanine	3.423047047	4.862374321	3.681064147	3.505202526	5.88181424	5.421946101	4.467592208	2.926694158	4.495310251	3.448458921	3.621456099	5.627085386	4.559779737	4.31125532	5.711881907	5.230553392	4.684523398	4.256195664	7.654763857	6.465942887	5.248639708	4.850135413	5.461677254	7.450006894	5.946423766	3.997835773	6.70096407	6.431972268	6.213269206	6.46280482	6.920713355	5.19619879	4.981697683	6.537205229
Lysine	1.761504239	4.192386958	3.661956089	2.467019725	6.657493779	1.852198845	3.660452508	1.810015862	2.790016006	1.813153013	2.26482593	1.978297518	1.483428288	1.864811834	1.422197564	2.311402461	1.949292058	2.634072308	3.949294511	3.776267754	3.196857621	3.517433185	3.547159552	5.111358162	3.17512451	2.174682703	2.459458186	3.104683564	1.294972738	2.244145382	1.51577698	1.88848692	2.443940513	2.895044256
Acetate	0.438788149	0.517308582	0.347828084	0.300295416	0.589464809	0.214779828	0.380883054	0.394701205	0.578146521	0.56323321	0.414154044	0.443056811	0.443611142	0.384936337	0.299537898	0.482741274	0.374358731	0.304916586	0.589522332	0.572448498	0.467381729	0.442534483	0.382647476	0.579731313	0.55283472	0.610139659	0.373570537	0.29300489	0.228709635	0.260701975	0.372037288	0.44032552	0.33236693	0.758111551
Glutamate1	4.068435746	1.200429329	1.259824984	3.082694562	4.641831634	1.152729212	1.724613855	3.434329318	1.972080139	3.802036031	1.412393523	1.4967367	1.691514346	1.43531058	1.790106738	1.437929215	1.793032735	1.830240679	1.669868056	2.045116029	2.446530985	3.809272971	3.540290481	2.615187024	5.874935969	4.472084699	2.210829956	2.055665856	1.624443349	1.760556884	1.948956701	1.847195672	1.584538338	2.06663832
Pyruvate	0.131077689	0.130158541	0.11748328	0.1762553	0.201905647	0.081833618	0.085933955	0.145019059	0.180263027	0.155930571	0.148427542	0.165343066	0.171473187	0.185213114	0.125437403	0.169197191	0.183685161	0.134167148	0.192510771	0.194829913	0.155535183	0.153378787	0.154005702	0.163405368	0.152121123	0.218498305	0.209622786	0.104501356	0.145493489	0.084925718	0.184718565	0.174061215	0.086687204	0.232857063
Succinate	0.358049175	0.413230651	0.402034163	0.556013038	0.836612214	0.927328026	1.20153379	0.281585648	0.440046463	0.75509282	0.288900574	0.437579471	0.321151431	0.278338214	0.361420262	0.566825616	0.693174659	0.294129773	0.924321935	0.624262057	0.296167692	0.45694085	0.4667966	1.394221336	0.4374938	0.699180743	0.35607774	0.511671739	0.281334726	0.421985947	0.511170149	0.484931954	0.392523483	0.273383465
Glutamine	3.506961144	2.984339609	3.245412101	8.067905976	7.09984603	3.416594382	4.234193001	4.754779342	4.661035046	4.533393561	3.767069166	3.997642607	4.079912913	3.955942912	4.436278261	4.066446621	4.445059337	3.784378633	3.708744016	3.574699576	4.256561863	6.90302548	7.497878957	6.655947864	7.134253619	5.01374776	4.487386143	4.325510901	4.005613735	4.175749993	4.170205469	4.258751678	3.562701057	4.135598371
Creatine	8.569940529	32.57859774	28.28271685	31.78182935	32.07464693	40.11721536	33.50619954	10.80952449	36.88516742	13.52496	47.95207145	40.28532008	44.66966471	38.70894992	40.02785057	42.81705236	43.28284541	36.48009429	41.58603793	35.28906881	27.17851972	26.18286477	32.97100622	41.28462638	20.61093358	11.59120334	45.56382871	36.98380576	41.09838092	36.92424284	44.11588035	39.78130786	35.52171564	43.51705935
Creatinine+PCr	0.644738175	3.972176342	1.632809189	1.386022215	2.343640869	1.925726319	2.916761745	1.321378816	6.328012227	0.982401894	1.139347018	6.290581675	4.837584794	4.674338433	4.281895109	4.99621268	4.212704028	3.583570276	1.898947663	4.070971998	3.3225525	1.836072324	2.913086765	3.446529602	2.21038429	0.995836774	1.403952549	1.157386776	0.998572243	0.877345742	1.135965787	3.39111171	2.029244655	7.934852642
Mannose	0.016289017	0.186092134	0.34957546	0.162097464	0.216457339	0.141963322	0.203659957	0.009648545	0.301749082	0.087346865	0.081015904	0.284317802	0.354154511	0.281684415	0.275988437	0.185694563	0.133891534	0.351192987	0.334693818	0.201796961	0.25067071	0.154179569	0.159666238	0.310309002	0.00539306	0.034129536	0.164316715	0.151778535	0.175022542	0.082173463	0.238952017	0.122524358	0.116753147	0.338339028
NAD+	0.04935557	0.26892679	0.307809493	0.32581314	0.381235759	0.463937933	0.413188014	0.126005415	0.375210865	0.096567428	0.153374415	0.334057928	0.292180103	0.396834241	0.38175945	0.387827993	0.390848648	0.367429364	0.331301036	0.364672389	0.220477703	0.241325544	0.269388	0.318278963	0.130428873	0.150432406	0.261533601	0.308159612	0.226682353	0.211849704	0.231186514	0.331301306	0.450616699	0.337362812
Fumarate	0.025367789	0.035605401	0.020438396	0.041106971	0.049443926	0.020922879	0.026237749	0.017292001	0.059846347	0.03483593	0.019529106	0.028547757	0.025965054	0.022780579	0.025185338	0.023709834	0.029884661	0.023652663	0.038949574	0.038281497	0.028142613	0.041508768	0.038958712	0.042796378	0.042357901	0.043943913	0.024670848	0.026622934	0.02199738	0.021160183	0.028358184	0.024572508	0.014282175	0.027809391
Tyrosine	0.285200664	0.156083356	0.187250835	0.433895805	0.2013195	0.236657263	0.190942017	0.187822107	0.134398307	0.260304382	0.18236258	0.179180548	0.135202963	0.156297446	0.427298571	0.198769943	0.148549342	0.218014859	0.252987544	0.181440272	0.191774228	0.166290731	0.222518145	0.266270675	0.177836268	0.253074808	0.232481207	0.168708929	0.2282479	0.220154446	0.321770139	0.192888614	0.166144218	0.2238963
Phenylalanine	0.206375356	0.152446823	0.087434042	0.162898998	0.204091639	0.168510998	0.14581718	0.171529722	0.121806636	0.205250647	0.168344082	0.145820211	0.142901523	0.129604662	0.216341364	0.163728539	0.154172914	0.123705905	0.143113605	0.161177229	0.129098234	0.146072198	0.126615523	0.143723056	0.17576472	0.243832816	0.136809677	0.126774161	0.124675271	0.09681532	0.186264409	0.141404629	0.113847681	0.106336232
Benzoate	0.038839235	0.035244199	0.009308926	0.030977155	0.0471396	0.025450354	0.03227146	0.026103935	0.066862177	0.036815162	0.06572311	0.048437935	0.044205133	0.042715762	0.035647835	0.042255778	0.049793088	0.037185549	0.038973889	0.048726271	0.057583693	0.052860765	0.030874318	0.030735179	0.042665353	0.075207147	0.059817238	0.042518279	0.041835372	0.021311505	0.071292061	0.047645822	0.028708539	0.031670149
Nicotinurate	0.145274337	0.15155747	0.107361423	0.159798389	0.199106775	0.16295244	0.135729071	0.081147624	0.155744113	0.112749134	0.378292061	0.197117447	0.207189831	0.149715059	0.187048992	0.208390243	0.217201822	0.172046347	0.195259143	0.194056381	0.212679051	0.209373886	0.237764266	0.141040329	0.14182166	0.180126592	0.39129815	0.403812415	0.407976925	0.380811578	0.363281224	0.245568246	0.184083715	0.171214448
Tryptophan	0.081210037	0.066358847	0.050788623	0.088653639	0.084202019	0.045886006	0.061431095	0.08263103	0.102330049	0.097725923	0.102827747	0.101887927	0.099051972	0.118732249	0.077959392	0.107303612	0.108077363	0.088846509	0.109030434	0.112893292	0.105518451	0.068593593	0.070094652	0.066600331	0.078704878	0.163673658	0.119332713	0.079924985	0.091579026	0.053784991	0.101585301	0.111294469	0.062224602	0.130537946
Formate	0.126225524	0.060864278	0.051595683	0.092641488	0.070066214	0.05002137	0.061177622	0.070508306	0.238691814	0.16167854	0.121035173	0.089364298	0.159109856	0.071657809	0.061208672	0.082517928	0.102420644	0.062728578	0.101688067	0.078718065	0.070995722	0.074315618	0.088071248	0.073768625	0.086495334	0.29140363	0.105613782	0.077707247	0.065685516	0.076035365	0.177055381	0.12376649	0.051927674	0.144882289
IMP	0.385823833	0.275803181	0.293022016	0.612888932	0.874317205	0.432810224	0.642435154	0.720748577	0.436935351	0.549969596	0.376584818	0.357593878	0.286799655	0.126966748	0.314666071	0.401021273	0.621069789	0.388160372	0.306202174	0.209486886	0.288378231	0.380722618	0.471481697	0.322538884	0.700414562	0.608248508	0.142970112	0.131162304	0.163579264	0.107540331	0.155442948	0.417687062	0.467867927	0.184807553
AMP	0.610896227	2.850761743	3.703272317	3.211886597	3.030535569	4.773726683	3.355642056	0.563357074	2.443719657	0.791668424	6.35360699	3.278680984	3.696303423	4.335512798	3.641642939	3.534720525	3.96849111	3.996555076	3.673923493	2.70178303	2.560301757	3.202006784	2.511192892	3.815753008	1.233956176	1.117062518	4.964147633	4.55616869	5.708526851	3.873800037	5.798464941	3.403114519	3.712784937	2.956995932
NMR_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
Pantothenate
2-Hydroxyvalerate
Anserine
Aspartate
Trimethylamine
Taurine
Glycerol
Glycine
Glucose
Allanttoin
ATP
Histidine
Leucine
Valine
Isoleucine
Isobutyrate
Lactate
Alanine
Lysine
Acetate
Glutamate1
Pyruvate
Succinate
Glutamine
Creatine
Creatinine+PCr
Mannose
NAD+
Fumarate
Tyrosine
Phenylalanine
Benzoate
Nicotinurate
Tryptophan
Formate
IMP
AMP
METABOLITES_END
#END