#METABOLOMICS WORKBENCH kenanazam_20181204_201054 DATATRACK_ID:1581 STUDY_ID:ST001107 ANALYSIS_ID:AN001801 PROJECT_ID:PR000740
VERSION             	1
CREATED_ON             	December 5, 2018, 12:06 pm
#PROJECT
PR:PROJECT_TITLE                 	Chronic Maternal Cortisol Excess During Late Gestation Leads to Metabolic
PR:PROJECT_TITLE                 	Alterations in the Newborn Heart
PR:PROJECT_SUMMARY               	Our laboratory has previously shown in an ovine model of pregnancy that abnormal
PR:PROJECT_SUMMARY               	elevations in maternal cortisol during late gestation lead to increased fetal
PR:PROJECT_SUMMARY               	cardiac arrhythmias and mortality during peripartum. Furthermore, transcriptomic
PR:PROJECT_SUMMARY               	analysis of the fetal heart suggested alterations in TCA cycle intermediates and
PR:PROJECT_SUMMARY               	lipid metabolites in animals exposed to excess cortisol in utero. Therefore, we
PR:PROJECT_SUMMARY               	utilized a sheep model of pregnancy to determine how chronic increases in
PR:PROJECT_SUMMARY               	maternal cortisol alter maternal and fetal serum prior to birth and neonatal
PR:PROJECT_SUMMARY               	cardiac metabolites and lipids at term. Ewes were either infused with 1
PR:PROJECT_SUMMARY               	mg/kg/day of cortisol starting at gestational day 115 (n=9), or untreated (n=6).
PR:PROJECT_SUMMARY               	Serum was collected from the mother and fetus (125 d-birth), and hearts were
PR:PROJECT_SUMMARY               	collected following birth. Proton nuclear magnetic resonance (1H-NMR)
PR:PROJECT_SUMMARY               	spectroscopy was conducted to measure metabolic profiles of newborn heart
PR:PROJECT_SUMMARY               	specimens as well as fetal and maternal serum specimens. Mass spectrometry was
PR:PROJECT_SUMMARY               	conducted to measure lipid profiles of newborn heart specimens. We observed
PR:PROJECT_SUMMARY               	alterations in amino acid and TCA cycle metabolism as well as lipid and
PR:PROJECT_SUMMARY               	glycerophospholipid metabolism in newborn hearts after excess maternal cortisol
PR:PROJECT_SUMMARY               	in late gestation. In addition, we observed alterations in amino acid and TCA
PR:PROJECT_SUMMARY               	cycle metabolites in fetal but not in maternal serum during late gestation.
PR:PROJECT_SUMMARY               	These results suggest that fetal exposure to excess maternal cortisol alters
PR:PROJECT_SUMMARY               	placental and fetal metabolism prior to birth and limits normal cardiac
PR:PROJECT_SUMMARY               	metabolic maturation, which may contribute to increased risk of peripartum
PR:PROJECT_SUMMARY               	cardiac arrhythmias observed in these animals, or later life cardiomyopathies.
PR:INSTITUTE                     	University of Florida
PR:LAST_NAME                     	Keller-Wood
PR:FIRST_NAME                    	Maureen
PR:ADDRESS                       	1345 SW Archer Rd, PO 100487, Gainesville, FL, 32610
PR:EMAIL                         	kellerwd@cop.ufl.edu
PR:PHONE                         	na
#STUDY
ST:STUDY_TITLE                   	NMR Metabolomics of Newborn Heart Tissue Exposed to Excess Maternal Cortisol in
ST:STUDY_TITLE                   	Late Gestation (part -II)
ST:STUDY_TYPE                    	Comparison
ST:STUDY_SUMMARY                 	Cardiac tissue from newborn hearts from animals exposed to excess maternal
ST:STUDY_SUMMARY                 	cortisol in late gestation and untreated was compared via NMR metabolomic
ST:STUDY_SUMMARY                 	analysis
ST:INSTITUTE                     	University of Florida
ST:DEPARTMENT                    	Biochemsitry & Molecular Biology
ST:LAST_NAME                     	Walejko
ST:FIRST_NAME                    	Jacquelyn
ST:ADDRESS                       	R3-226 Academic Research Building, Department of Biochemistry and Molecular
ST:ADDRESS                       	Biology, PO Box 100245, Gainesville, FL 32610-0245
ST:EMAIL                         	jwalejko@uga.edu
ST:PHONE                         	NA
ST:NUM_GROUPS                    	2
ST:TOTAL_SUBJECTS                	36
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Ovis aries
SU:TAXONOMY_ID                   	9940
SU:AGE_OR_AGE_RANGE              	Within 6 hours of birth
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	717	717_LV	Treatment:Cortisol | Heart Area:Left_ventricle	Batch=1
SUBJECT_SAMPLE_FACTORS           	3843	3843_RV	Treatment:Cortisol | Heart Area:Right_ventricle	Batch=1
SUBJECT_SAMPLE_FACTORS           	717	717_RV	Treatment:Cortisol | Heart Area:Right_ventricle	Batch=1
SUBJECT_SAMPLE_FACTORS           	3843	3843_LV	Treatment:Cortisol | Heart Area:Left_ventricle	Batch=1
SUBJECT_SAMPLE_FACTORS           	3843	3843_S	Treatment:Cortisol | Heart Area:Septum	Batch=1
SUBJECT_SAMPLE_FACTORS           	717	717_S	Treatment:Cortisol | Heart Area:Septum	Batch=1
SUBJECT_SAMPLE_FACTORS           	753	753_S	Treatment:Control | Heart Area:Septum	Batch=2
SUBJECT_SAMPLE_FACTORS           	767	767_S	Treatment:Control | Heart Area:Septum	Batch=2
SUBJECT_SAMPLE_FACTORS           	753	753_LV	Treatment:Control | Heart Area:Left_ventricle	Batch=2
SUBJECT_SAMPLE_FACTORS           	767	767_LV	Treatment:Control | Heart Area:Left_ventricle	Batch=2
SUBJECT_SAMPLE_FACTORS           	802	802_S	Treatment:Cortisol | Heart Area:Septum	Batch=2
SUBJECT_SAMPLE_FACTORS           	753	753_RV	Treatment:Control | Heart Area:Right_ventricle	Batch=2
SUBJECT_SAMPLE_FACTORS           	767	767_RV	Treatment:Control | Heart Area:Right_ventricle	Batch=2
SUBJECT_SAMPLE_FACTORS           	802	802_RV	Treatment:Cortisol | Heart Area:Right_ventricle	Batch=2
SUBJECT_SAMPLE_FACTORS           	802	802_LV	Treatment:Cortisol | Heart Area:Left_ventricle	Batch=2
SUBJECT_SAMPLE_FACTORS           	1576	1576_S	Treatment:Cortisol | Heart Area:Septum	Batch=3
SUBJECT_SAMPLE_FACTORS           	1610-16	1610-16_LV	Treatment:Control | Heart Area:Left_ventricle	Batch=3
SUBJECT_SAMPLE_FACTORS           	1577	1577_RV	Treatment:Control | Heart Area:Right_ventricle	Batch=3
SUBJECT_SAMPLE_FACTORS           	1576	1576_LV	Treatment:Cortisol | Heart Area:Left_ventricle	Batch=3
SUBJECT_SAMPLE_FACTORS           	1610-16	1610-16_RV	Treatment:Control | Heart Area:Right_ventricle	Batch=3
SUBJECT_SAMPLE_FACTORS           	1576	1576_RV	Treatment:Cortisol | Heart Area:Right_ventricle	Batch=3
SUBJECT_SAMPLE_FACTORS           	1610-16	1610-16_S	Treatment:Control | Heart Area:Septum	Batch=3
SUBJECT_SAMPLE_FACTORS           	1577	1577_LV	Treatment:Control | Heart Area:Left_ventricle	Batch=3
SUBJECT_SAMPLE_FACTORS           	1577	1577_S	Treatment:Control | Heart Area:Septum	Batch=3
SUBJECT_SAMPLE_FACTORS           	706	706_RV	Treatment:Cortisol | Heart Area:Right_ventricle	Batch=1
SUBJECT_SAMPLE_FACTORS           	706	706_LV	Treatment:Cortisol | Heart Area:Left_ventricle	Batch=1
SUBJECT_SAMPLE_FACTORS           	706	706_S	Treatment:Cortisol | Heart Area:Septum	Batch=1
SUBJECT_SAMPLE_FACTORS           	729	729_S	Treatment:Cortisol | Heart Area:Septum	Batch=1
SUBJECT_SAMPLE_FACTORS           	729	729_RV	Treatment:Cortisol | Heart Area:Right_ventricle	Batch=1
SUBJECT_SAMPLE_FACTORS           	729	729_LV	Treatment:Cortisol | Heart Area:Left_ventricle	Batch=1
SUBJECT_SAMPLE_FACTORS           	734	734_RV	Treatment:Control | Heart Area:Right_ventricle	Batch=1
SUBJECT_SAMPLE_FACTORS           	734	734_S	Treatment:Control | Heart Area:Septum	Batch=1
SUBJECT_SAMPLE_FACTORS           	734	734_LV	Treatment:Control | Heart Area:Left_ventricle	Batch=1
SUBJECT_SAMPLE_FACTORS           	770	770_S	Treatment:Control | Heart Area:Septum	Batch=1
SUBJECT_SAMPLE_FACTORS           	770	770_LV	Treatment:Control | Heart Area:Left_ventricle	Batch=1
SUBJECT_SAMPLE_FACTORS           	770	770_RV	Treatment:Control | Heart Area:Right_ventricle	Batch=1
#COLLECTION
CO:COLLECTION_SUMMARY            	Immediately following birth, the lambs were euthanized with an overdose of
CO:COLLECTION_SUMMARY            	Euthasol (pentobarbital sodium and phenytoin sodium; Virbac AH Inc), and heart
CO:COLLECTION_SUMMARY            	tissue was collected from the right ventricle (RV), left ventricle (LV), and
CO:COLLECTION_SUMMARY            	intraventricular septum (IVS) and immediately frozen in liquid nitrogen. Tissue
CO:COLLECTION_SUMMARY            	samples were stored at -80 °C until data collection.
CO:SAMPLE_TYPE                   	Cardiac tissue
CO:COLLECTION_METHOD             	Heart tissue was collected under sterile conditions and immediately frozen in
CO:COLLECTION_METHOD             	liquid nitrogen
CO:COLLECTION_LOCATION           	University of Florida
CO:STORAGE_CONDITIONS            	-80℃
CO:COLLECTION_VIALS              	Cryovials
CO:STORAGE_VIALS                 	Cryovials
#TREATMENT
TR:TREATMENT_SUMMARY             	The treatment protocol for this study was previous published in Antolic, A., et
TR:TREATMENT_SUMMARY             	al. (2018). "Chronic maternal hypercortisolemia in late gestation alters fetal
TR:TREATMENT_SUMMARY             	cardiac function at birth." Am J Physiol Regul Integr Comp Physiol 314(3):
TR:TREATMENT_SUMMARY             	R342-R352.
TR:TREATMENT_COMPOUND            	Hydrocortisone sodium succinate in sodium phosphate (Solu-Cortef; Pfizer, New
TR:TREATMENT_COMPOUND            	York, NY, USA)
TR:TREATMENT_DOSE                	1 mg/kg/day
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Heart tissue (20-50 mg) was cut and weighed on dry ice before being placed on a
SP:SAMPLEPREP_SUMMARY            	sterile agar plate. Thirty μL of deuterium oxide (D2O) was added to each tissue
SP:SAMPLEPREP_SUMMARY            	sample before being placed in a 4 mm HR-MAS rotor (Bruker Biospin, Billerica,
SP:SAMPLEPREP_SUMMARY            	MA, USA) and leftover D2O (from original 30 μL) was added to the rotor with a
SP:SAMPLEPREP_SUMMARY            	pipette after placement of tissue. The samples were kept on dry ice until data
SP:SAMPLEPREP_SUMMARY            	acquisition.
SP:SAMPLEPREP_PROTOCOL_COMMENTS  	Organ: Heart
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	-
CH:INSTRUMENT_NAME               	-
CH:COLUMN_NAME                   	-
#ANALYSIS
AN:PROCESSING_PARAMETERS_FILE    	Hearts_CORT_raw_data_noesy.zip
AN:ANALYSIS_TYPE                 	NMR
#NMR
NM:INSTRUMENT_NAME               	Bruker Avance III
NM:INSTRUMENT_TYPE               	FT-NMR
NM:NMR_EXPERIMENT_TYPE           	1D-1H
NM:FIELD_FREQUENCY_LOCK          	H2O+D2O
NM:SPECTROMETER_FREQUENCY        	600 MHz
NM:NMR_PROBE                     	4mm HR-MAS
NM:NMR_SOLVENT                   	D2O
NM:NMR_TUBE_SIZE                 	4mm HRMAS rotor
NM:SHIMMING_METHOD               	Topshim
NM:PULSE_SEQUENCE                	noesypr1d
NM:WATER_SUPPRESSION             	Presaturation
NM:POWER_LEVEL                   	18 W
NM:RECEIVER_GAIN                 	40.3
NM:OFFSET_FREQUENCY              	2819.74
NM:PRESATURATION_POWER_LEVEL     	3.98E-05
NM:TEMPERATURE                   	4C
NM:NUMBER_OF_SCANS               	128
NM:DUMMY_SCANS                   	8
NM:ACQUISITION_TIME              	1.3598 sec
NM:RELAXATION_DELAY              	2 sec
NM:SPECTRAL_WIDTH                	10.0155 ppm
NM:NUM_DATA_POINTS_ACQUIRED      	16344
NM:REAL_DATA_POINTS              	32768
NM:LINE_BROADENING               	2
#NMR_METABOLITE_DATA
NMR_METABOLITE_DATA:UNITS        	Area under the curve
NMR_METABOLITE_DATA_START
Samples	717_LV	3843_RV	717_RV	3843_LV	3843_S	717_S	753_S	767_S	753_LV	767_LV	802_S	753_RV	767_RV	802_RV	802_LV	1576_S	1610-16_LV	1577_RV	1576_LV	1610-16_RV	1576_RV	1610-16_S	1577_LV	1577_S	706_RV	706_LV	706_S	729_S	729_RV	729_LV	734_RV	734_S	734_LV	770_S	770_LV	770_RV
Factors	Treatment:Cortisol | Heart Area:Left_ventricle	Treatment:Cortisol | Heart Area:Right_ventricle	Treatment:Cortisol | Heart Area:Right_ventricle	Treatment:Cortisol | Heart Area:Left_ventricle	Treatment:Cortisol | Heart Area:Septum	Treatment:Cortisol | Heart Area:Septum	Treatment:Control | Heart Area:Septum	Treatment:Control | Heart Area:Septum	Treatment:Control | Heart Area:Left_ventricle	Treatment:Control | Heart Area:Left_ventricle	Treatment:Cortisol | Heart Area:Septum	Treatment:Control | Heart Area:Right_ventricle	Treatment:Control | Heart Area:Right_ventricle	Treatment:Cortisol | Heart Area:Right_ventricle	Treatment:Cortisol | Heart Area:Left_ventricle	Treatment:Cortisol | Heart Area:Septum	Treatment:Control | Heart Area:Left_ventricle	Treatment:Control | Heart Area:Right_ventricle	Treatment:Cortisol | Heart Area:Left_ventricle	Treatment:Control | Heart Area:Right_ventricle	Treatment:Cortisol | Heart Area:Right_ventricle	Treatment:Control | Heart Area:Septum	Treatment:Control | Heart Area:Left_ventricle	Treatment:Control | Heart Area:Septum	Treatment:Cortisol | Heart Area:Right_ventricle	Treatment:Cortisol | Heart Area:Left_ventricle	Treatment:Cortisol | Heart Area:Septum	Treatment:Cortisol | Heart Area:Septum	Treatment:Cortisol | Heart Area:Right_ventricle	Treatment:Cortisol | Heart Area:Left_ventricle	Treatment:Control | Heart Area:Right_ventricle	Treatment:Control | Heart Area:Septum	Treatment:Control | Heart Area:Left_ventricle	Treatment:Control | Heart Area:Septum	Treatment:Control | Heart Area:Left_ventricle	Treatment:Control | Heart Area:Right_ventricle
2-Hydroxybutyrate	0.221085912	1.103881091	0.046581911	0.72055307	1.346920958	0.044490718	0.785802783	0.109778116	0.604392538	0.339052711	0.40976999	1.172995857	0.148127672	0.33038002	0.265838161	0.359757794	0.937831157	0.295442014	0.355178177	0.355232055	0.445531324	0.282505943	0.326551082	0.580459408	0.490297978	0.529375483	0.361158836	0.930576362	0.80630146	0.701216635	0.348864789	0.19863292	0.898808133	0.309529006	0.455387363	0.298113106
Lipid_CH3	17.87278281	16.35063729	18.06339631	15.83680958	14.03565009	18.99068036	13.23871007	14.89285724	22.94372718	38.40218761	15.00193132	10.67100303	19.28845702	14.7794889	14.48404413	16.97683017	10.60990198	19.37767968	16.97683017	16.53251711	15.8917709	14.95637499	32.52622825	23.69297283	44.43436024	33.41284801	18.17297605	23.920848	14.7400913	16.97956977	14.52001098	18.12417163	16.63517629	18.13706337	20.53676767	19.21904823
Isoleucine	0.099603102	0.661236826	0.112640515	0.654713472	1.046013302	0.115892052	0.648068171	0.20505029	0.414149923	0.199469411	0.295800671	0.747444472	0.10799596	0.371478607	0.279027483	0.358181186	0.479749903	0.333955744	0.509484617	0.33773737	0.44375727	0.207280871	0.350425973	0.225651511	0.496953089	0.292565936	0.183603957	0.697132172	0.530212054	0.458184764	0.339708152	0.275767455	0.58574506	0.309288368	0.344119021	0.232791059
Valine	0.380039462	0.105487363	0.389832673	0.139611224	0.111069226	0.351105379	0.029062997	0.116448296	0.057151193	0.058837919	0.298152215	0.044644148	0.054673086	0.249450474	0.299308366	0.20672034	0.078275243	0.112279917	0.200953357	0.079966145	0.178575967	0.051601544	0.114108928	0.099124102	0.092343608	0.062377629	0.095619299	0.08548836	0.086249361	0.061042758	0.10970584	0.080174718	0.086853528	0.092862229	0.084771023	0.060658693
12-Propanediol	0.78694033	6.313194266	0.390742181	5.20169332	8.868582173	0.299760415	6.796108697	1.306551235	6.187345601	0.618630817	2.907000287	7.85320045	0.866511541	2.922038185	3.134561731	3.536048769	3.56114489	3.219513823	3.827487595	4.639670932	3.235300093	3.767175949	3.152928147	2.700388416	2.38067806	2.204062257	2.072128142	5.121741246	4.897101425	5.103886162	2.504784085	9.946923677	4.936769616	4.098987982	3.486285949	4.232505307
Ethanol	2.52973594	2.163148292	0.255217478	1.26878427	2.486898732	0.375225734	2.111720829	0.09811571	1.657907995	1.006268581	0.594456238	2.422854172	0.508312972	0.581318009	0.554405561	0.83207902	1.043965489	1.036353279	0.739636499	0.929383791	0.750018598	1.023340783	0.631511231	1.352618692	0.630912609	1.38027085	0.696907539	0.568743737	1.540635784	0.797025783	0.379930504	1.245351951	0.464762822	0.885281416	0.733392392	0.542693589
Alanine	3.717411619	2.434126118	5.381883739	1.939139678	2.088876284	4.727919805	2.299983988	2.679542669	2.299983988	3.235437482	2.299983988	2.940776898	1.860354757	3.293449163	1.895839981	3.463545657	2.809063631	1.409579878	3.751733216	3.260842421	3.966263735	3.260842421	1.533707799	1.402085363	1.582852117	1.492068952	2.157583996	1.648308406	2.226377271	2.178803812	3.236200947	2.492737304	3.597707897	2.259404888	2.204558509	2.060640239
Lipid_Beta_CH2	5.343244334	5.000381903	6.105193132	4.479502199	3.08393588	8.004108618	2.559566095	2.342685545	7.708699152	14.39751611	3.877809438	2.15508507	5.335093133	2.723566511	3.118367512	5.251906995	1.261056049	7.199097936	5.488330407	1.572576917	3.960557271	1.894189933	9.628931022	8.039566099	15.08770455	10.68085692	4.645509602	4.786819287	2.413998187	2.627367095	3.194252352	2.876862469	3.821380668	4.447056178	5.812694674	4.601150564
Lipid_Alpha_CH2	3.972709784	3.805272691	5.644009327	3.915656456	2.740525419	6.800339756	2.482451812	2.003392386	7.813977276	15.32786566	3.684313106	1.667225263	5.710847671	2.7831299	3.12108424	4.3140384	0.941654137	6.678692929	4.197844433	1.973297141	3.563376321	2.694374212	10.95395643	8.825675383	17.60073029	12.6139157	4.618538571	5.666160537	2.550378682	3.383468964	3.136361971	2.795717302	3.562074735	4.255091185	5.36823606	4.221678224
Glutamate	1.35697957	2.407235061	1.452339846	1.713529937	2.023279386	1.22351387	2.696662347	3.786515274	2.331446737	2.433639179	3.327997865	3.139496263	2.337240639	3.822677214	3.081757034	2.07904007	2.852813096	2.611793982	2.04889773	4.094749302	2.313241274	3.474917517	1.832997233	2.313241274	3.202753941	2.592662704	3.549606503	2.43440298	2.716808665	2.670385813	3.144901219	2.43440298	3.175322255	3.583368577	2.852472418	3.37613626
Succinate	0.424955014	0.218135015	0.317900127	0.312372336	0.223697354	0.389876574	0.19510967	0.219263091	0.159177797	0.236442713	0.433986675	0.107302713	0.312731515	0.350778304	0.528821659	0.464383289	0.110739694	0.393211775	0.447126754	0.104896046	0.704739944	0.382884047	0.198575271	0.272453448	0.248192379	0.258522438	0.336383679	0.129016658	0.178269276	0.147662588	0.25582764	0.183376725	0.226956448	0.264246005	0.306049925	0.289558682
Glutamine	3.038749036	2.479940249	2.190535698	2.644442836	2.379038662	1.915631376	1.55325201	2.144017729	1.307280253	1.763178951	2.977303251	2.019105178	1.867138946	3.280192102	3.018887249	2.407411248	1.705949616	2.27621782	2.374612891	1.413115541	2.748090954	0.952762977	2.962749734	2.217674517	2.103834335	2.040233335	2.350538214	1.149479329	1.531525336	1.332522207	1.928531579	0.972026538	1.677527632	1.866630605	2.209936003	2.402539032
Glutathione	0.602340189	0.531671353	0.548546322	0.517121598	0.566117873	0.50569175	0.499565332	0.773398302	0.422357206	0.593051668	0.626052288	0.55593291	0.496520687	0.559245928	0.579253595	0.570424297	0.605164225	0.506577944	0.501873875	0.515018713	0.534356608	0.293642959	0.67549764	0.636556297	0.606146868	0.530042722	0.690364735	0.406973184	0.503101639	0.396632361	0.617272574	0.532004928	0.722829427	0.47906462	0.490867287	0.426379398
Dimethylamine	0.204139858	0.152964912	0.210979621	0.138198694	0.123933815	0.232156405	0.294848662	0.203498558	0.276157431	0.134613032	0.190708666	0.368670253	0.156232996	0.206229847	0.251367417	0.170276552	0.261586863	0.259045365	0.152679337	0.442989885	0.197295668	0.443202482	0.253933379	0.236355492	0.142919866	0.156416755	0.236284006	0.193656482	0.259478932	0.305238684	0.324707811	0.439330922	0.287157601	0.415779854	0.305421321	0.381809334
Creatine	14.44714428	13.02619828	12.76372453	15.70947306	14.25264935	14.80214475	13.4546082	13.75072139	12.47777501	10.04522211	12.43608091	13.4426956	13.80262629	13.4546082	16.81991766	13.37496676	14.02026092	10.53516534	13.44849733	14.7010526	14.71373028	15.11180959	14.02026092	15.78499466	10.17731956	13.18953626	11.54388251	10.70358886	12.49558588	13.1262782	14.38860697	15.28649378	13.14044045	13.77207691	12.40400332	12.20006688
Ethanolamine	0.71845758	0.556258714	0.681620273	0.593505728	0.603939627	0.70008445	0.635280451	0.766783669	0.573599889	0.484875275	0.66405726	0.729221968	0.651955908	0.598864605	0.69860061	0.560519142	0.692062482	0.595795669	0.541762355	0.7743416	0.645748213	0.721279313	0.714322339	0.56392388	0.473452164	0.515715826	0.685380483	0.614036654	0.592549743	0.628485691	0.52842588	0.515169549	0.578983854	0.666297192	0.797449292	0.628485691
Choline	2.013611842	1.587518889	2.034138058	1.979430472	1.890019662	2.098065048	1.83825287	2.604106495	1.405228344	2.060485633	1.693102402	1.891759771	2.625255011	1.836519385	1.90296964	2.221392354	2.033110346	1.019136802	2.474012499	2.379815157	2.636040942	2.707026977	1.368883872	1.303644325	1.269449502	1.563687603	1.450532484	2.913721244	2.412046586	2.791868575	1.510110698	1.800608853	1.530375989	2.861883849	3.390346959	2.962601473
Glycerophosphocholine	7.907618046	9.209097778	6.699506496	9.748558378	10.50188797	6.480406045	12.46889548	9.820724263	9.67026253	9.344299369	6.478931162	13.22120415	11.12524761	9.537574508	7.94822464	6.876286868	10.79099502	11.22792131	6.225007134	15.48254514	7.123950532	12.45326163	10.80505453	9.442039175	7.422511382	7.896534454	8.415423907	12.76560085	13.69750928	17.31874052	10.42563286	14.02203686	9.494965788	11.4550769	10.41321924	12.7478671
Scyllo-inositol	0.777718897	0.729023816	0.623957217	1.020876657	0.79950939	0.76069309	0.769767414	0.600446239	0.863044668	0.451031608	0.966529419	0.774759457	0.550479583	1.013753533	1.242863671	0.901009236	0.871621974	0.493573776	1.161076544	0.949807151	0.884599318	0.819092519	0.731838702	0.441298996	0.668702904	0.736784959	0.734857908	0.675320522	0.809006996	0.820516357	0.933439393	1.101156306	1.040358925	0.630214837	0.625958385	0.522437661
Taurine	7.463291573	8.225368534	9.09213179	6.092552605	7.43874875	9.261521891	9.076364047	14.50179046	6.59047941	10.2822373	5.602807016	11.17309874	8.3943735	7.076339989	5.241045041	11.72547609	3.26967887	13.11627343	8.666849623	5.657464895	11.90339792	7.816333197	7.625129887	10.27954805	8.800652301	9.158174295	13.19720896	4.154383573	4.835603088	5.082370016	12.19139946	17.75146442	9.512661904	11.58898472	8.291054052	10.07991347
Myoinositol	8.612126542	7.843566502	5.799768944	9.892739949	9.389710395	7.386903986	9.704169461	6.729959873	10.440152	4.673496885	9.479261598	8.370562096	7.994169598	9.753176622	12.39868818	9.163719011	9.322145079	4.925194835	11.24149399	9.289092158	9.502226508	11.4967993	8.269010643	6.012635922	5.362786019	7.569012204	7.362808486	8.37145954	9.009462291	9.447309199	8.645533849	12.84112672	11.80530823	7.139325127	7.12377345	6.493354541
Betaine	1.546200555	2.418334719	1.224783263	2.484849762	2.418334719	1.526393084	2.766686605	3.097526408	2.358585502	2.106852045	1.525662568	2.684466745	2.798628963	2.350282796	1.662311284	2.264356917	2.541517331	1.58479801	2.050527125	2.931463175	2.20980245	4.043781324	1.32708745	2.010322854	1.077066241	1.41144056	1.709071588	2.513393278	3.25457325	3.878811301	1.972450397	2.775042177	2.113092087	3.519681969	3.169807656	2.998027586
Lactate	10.56369848	6.409004805	11.1566203	4.757958147	5.928387439	9.638022749	5.162285138	7.621608846	5.300684425	6.748890671	5.182351819	5.420962892	5.443826746	7.229639688	6.758133506	7.507648425	5.865857573	3.642865651	5.968913708	7.517598673	6.308998956	7.266532604	6.136824136	5.859105619	5.741621146	4.728026606	4.959160089	5.598977369	5.415554927	5.164929241	5.741621146	7.950112177	7.149137605	5.166152601	4.353678446	4.404488664
Lipid_CO2CH	0.678240844	0.837899274	1.063591357	0.825207166	0.720779162	1.283404788	0.7729293	0.846254432	1.309410464	2.282748391	0.715510225	0.605407142	0.9956483	1.04983659	0.891323021	0.875060647	0.724923851	1.461192057	1.212370182	0.758634018	0.806527644	0.57438356	2.055307776	1.126046721	2.277186234	1.945861505	1.115718625	0.978032866	0.858330002	1.014017931	0.759048228	0.71005303	0.941016627	0.932044453	0.877334433	1.193008454
Lipid_CHCH	4.781864024	4.86885236	6.592371516	4.341993311	3.108821835	8.082035356	2.811762499	2.941122202	7.021841279	12.9306587	4.542493328	2.120453116	5.924926632	2.953362691	3.599141167	4.50352757	2.035020418	6.58417462	4.424555052	2.034112688	3.654540581	2.599887888	11.51535352	8.537220755	15.83841923	11.68707662	5.108366938	5.001023514	3.464077452	3.902122597	4.415198605	2.826588956	3.618520541	4.178696215	5.049309799	4.157428342
Adenosine-5-monophosphate	0.174941327	0.35249349	0.145825892	0.293521254	0.339254825	0.099012047	0.198493482	0.349108034	0.161720618	0.233939347	0.456950183	0.306886991	0.229528472	0.234210354	0.233939347	0.150699599	0.464367009	0.212024871	0.215935468	0.358119247	0.192284256	0.207472383	0.196165227	0.191267105	0.290334347	0.245428795	0.405900672	0.165987176	0.307924922	0.268690333	0.22291825	0.161384934	0.264723547	0.188372555	0.156830834	0.178224516
Inosine	0.503213143	0.689714151	0.226484672	0.551813626	0.384708224	0.359623241	0.601147681	0.569758719	0.345182433	0.29359354	0.411680088	0.372563235	0.344028719	0.525121945	0.685388653	0.342584775	0.828002949	0.469921497	0.517304346	0.414857982	0.495361366	0.341036153	0.606050397	0.46156643	0.475238884	0.462424408	0.555434139	0.628745068	0.493225521	0.416570522	0.72113949	0.26287707	0.843559201	0.489185885	0.473473215	0.500475465
NMR_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG ID
2-Hydroxybutyrate
Lipid_CH3
Isoleucine	C00407
Valine	C00183
12-Propanediol	C00583
Ethanol	C00469
Alanine	C00041
Lipid_Beta_CH2
Lipid_Alpha_CH2
Glutamate	C00025
Succinate	C00042
Glutamine	C00064
Glutathione	C00051
Dimethylamine	C00543
Creatine	C00300
Ethanolamine	C00189
Choline	C00114
Glycerophosphocholine	C00670
Scyllo-inositol	C06153
Taurine	C00245
Myoinositol	C00137
Betaine	C00719
Lactate	C00186
Lipid_CO2CH
Lipid_CHCH
Adenosine-5-monophosphate	C00020
Inosine	C00294
METABOLITES_END
#END