#METABOLOMICS WORKBENCH jwalejko_20180831_134021 DATATRACK_ID:1488 STUDY_ID:ST001060 ANALYSIS_ID:AN001730 PROJECT_ID:PR000711
VERSION             	1
CREATED_ON             	September 21, 2018, 3:09 pm
#PROJECT
PR:PROJECT_TITLE                 	Multi-omics Approach Reveals Metabolic Changes in the Heart at Birth
PR:PROJECT_SUMMARY               	During late gestation, the fetal heart primarily relies on glucose and lactate
PR:PROJECT_SUMMARY               	to support rapid growth and development. While numerous studies describe changes
PR:PROJECT_SUMMARY               	in heart metabolism a few weeks after birth to preferentially utilize fatty
PR:PROJECT_SUMMARY               	acids, little is known about metabolic changes of the heart within the first day
PR:PROJECT_SUMMARY               	following birth. Therefore, we used the ovine model of pregnancy to investigate
PR:PROJECT_SUMMARY               	metabolic differences between the near-term fetal and the newborn heart. Samples
PR:PROJECT_SUMMARY               	were collected for metabolomic, lipidomic, and transcriptomic approaches from
PR:PROJECT_SUMMARY               	the left and right ventricles and intraventricular septum in 7 fetuses at
PR:PROJECT_SUMMARY               	gestational day 142 and 7 newborn lambs on the day of birth. We observed greater
PR:PROJECT_SUMMARY               	abundance of metabolites involved in butanoate and propanoate metabolism, and
PR:PROJECT_SUMMARY               	glycolysis in the term fetal heart (FDR-corrected p<0.10) and differential
PR:PROJECT_SUMMARY               	expression in these pathways were confirmed with single-sample gene set
PR:PROJECT_SUMMARY               	enrichment analysis (ssGSEA) (FDR-corrected p<0.05). Immediately following
PR:PROJECT_SUMMARY               	birth, newborn hearts displayed enrichment in purine, fatty acid, and
PR:PROJECT_SUMMARY               	glycerophospholipid metabolic pathways, as well as oxidative phosphorylation
PR:PROJECT_SUMMARY               	with significant alterations in both lipids and metabolites to support
PR:PROJECT_SUMMARY               	transcriptomic findings. While other studies suggest a switch from carbohydrate
PR:PROJECT_SUMMARY               	metabolism to fatty acid metabolism in the neonatal heart in as early as 2 weeks
PR:PROJECT_SUMMARY               	following birth, our data show that this metabolic switch in the heart begins by
PR:PROJECT_SUMMARY               	the first day of postnatal life. A better understanding of metabolic alterations
PR:PROJECT_SUMMARY               	that occur in the heart following birth may improve treatment of neonates at
PR:PROJECT_SUMMARY               	risk for heart failure.
PR:INSTITUTE                     	University of Florida
PR:DEPARTMENT                    	Pharmacodynamics
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 Near-Term Fetal and Newborn Sheep Cardiac Tissue (part-I)
ST:STUDY_TYPE                    	Comparison
ST:STUDY_SUMMARY                 	Cardiac tissue from near-term fetal and newborn sheep were compared via NMR
ST:STUDY_SUMMARY                 	metabolomic analysis
ST:INSTITUTE                     	University of Florida
ST:DEPARTMENT                    	Biochemistry & 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@ufl.edu
ST:PHONE                         	na
ST:NUM_GROUPS                    	2
ST:TOTAL_SUBJECTS                	41
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Ovis aries
SU:TAXONOMY_ID                   	9940
SU:AGE_OR_AGE_RANGE              	142 days gestation (fetal); Within 24 hours of birth (newborn)
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	1477	1477_LV	Age:Newborn | Area_heart:Left_ventricle | Sex:Male	NMR_ID=70
SUBJECT_SAMPLE_FACTORS           	5562C	5562C_RV	Age:Newborn | Area_heart:Right_ventricle | Sex:Female	NMR_ID=73
SUBJECT_SAMPLE_FACTORS           	1481	1481_S	Age:Fetal | Area_heart:Septum | Sex:Female	NMR_ID=74
SUBJECT_SAMPLE_FACTORS           	1767A	1767A_LV	Age:Newborn | Area_heart:Left_ventricle | Sex:Female	NMR_ID=75
SUBJECT_SAMPLE_FACTORS           	5562A	5562A_S	Age:Newborn | Area_heart:Septum | Sex:Female	NMR_ID=76
SUBJECT_SAMPLE_FACTORS           	1335A	1335A_S	Age:Fetal | Area_heart:Septum | Sex:Male	NMR_ID=77
SUBJECT_SAMPLE_FACTORS           	1335B	1335B_LV	Age:Fetal | Area_heart:Left_ventricle | Sex:Male	NMR_ID=81
SUBJECT_SAMPLE_FACTORS           	1237A	1237A_RV	Age:Fetal | Area_heart:Right_ventricle | Sex:Male	NMR_ID=82
SUBJECT_SAMPLE_FACTORS           	1237B	1237B_LV	Age:Fetal | Area_heart:Left_ventricle | Sex:Female	NMR_ID=83
SUBJECT_SAMPLE_FACTORS           	1767B	1767B_S	Age:Newborn | Area_heart:Septum | Sex:Female	NMR_ID=84
SUBJECT_SAMPLE_FACTORS           	5562B	5562B_RV	Age:Newborn | Area_heart:Right_ventricle | Sex:Male	NMR_ID=85
SUBJECT_SAMPLE_FACTORS           	1335A	1335A_LV	Age:Fetal | Area_heart:Left_ventricle | Sex:Male	NMR_ID=86
SUBJECT_SAMPLE_FACTORS           	1555A	1555A_RV	Age:Fetal | Area_heart:Right_ventricle | Sex:Male	NMR_ID=87
SUBJECT_SAMPLE_FACTORS           	1562A	1562A_S	Age:Fetal | Area_heart:Septum | Sex:Male	NMR_ID=88
SUBJECT_SAMPLE_FACTORS           	5562C	5562C_LV	Age:Newborn | Area_heart:Left_ventricle | Sex:Female	NMR_ID=89
SUBJECT_SAMPLE_FACTORS           	5562B	5562B_LV	Age:Newborn | Area_heart:Left_ventricle | Sex:Male	NMR_ID=90
SUBJECT_SAMPLE_FACTORS           	1767B	1767B_LV	Age:Newborn | Area_heart:Left_ventricle | Sex:Female	NMR_ID=91
SUBJECT_SAMPLE_FACTORS           	1767A	1767A_S	Age:Newborn | Area_heart:Septum | Sex:Female	NMR_ID=92
SUBJECT_SAMPLE_FACTORS           	1462	1462_RV	Age:Newborn | Area_heart:Right_ventricle | Sex:Male	NMR_ID=94
SUBJECT_SAMPLE_FACTORS           	5562A	5562A_RV	Age:Newborn | Area_heart:Right_ventricle | Sex:Female	NMR_ID=96
SUBJECT_SAMPLE_FACTORS           	1462	1462_S	Age:Newborn | Area_heart:Septum | Sex:Male	NMR_ID=97
SUBJECT_SAMPLE_FACTORS           	1555A	1555A_LV	Age:Fetal | Area_heart:Left_ventricle | Sex:Male	NMR_ID=98
SUBJECT_SAMPLE_FACTORS           	1237B	1237B_S	Age:Fetal | Area_heart:Septum | Sex:Female	NMR_ID=99
SUBJECT_SAMPLE_FACTORS           	1767B	1767B_RV	Age:Newborn | Area_heart:Right_ventricle | Sex:Female	NMR_ID=100
SUBJECT_SAMPLE_FACTORS           	1462	1462_LV	Age:Newborn | Area_heart:Left_ventricle | Sex:Male	NMR_ID=101
SUBJECT_SAMPLE_FACTORS           	1562A	1562A_RV	Age:Fetal | Area_heart:Right_ventricle | Sex:Male	NMR_ID=102
SUBJECT_SAMPLE_FACTORS           	1335A	1335A_RV	Age:Fetal | Area_heart:Right_ventricle | Sex:Male	NMR_ID=103
SUBJECT_SAMPLE_FACTORS           	1562A	1562A_LV	Age:Fetal | Area_heart:Left_ventricle | Sex:Male	NMR_ID=104
SUBJECT_SAMPLE_FACTORS           	5562C	5562C_S	Age:Newborn | Area_heart:Septum | Sex:Female	NMR_ID=105
SUBJECT_SAMPLE_FACTORS           	1767A	1767A_RV	Age:Newborn | Area_heart:Right_ventricle | Sex:Female	NMR_ID=106
SUBJECT_SAMPLE_FACTORS           	1237A	1237A_S	Age:Fetal | Area_heart:Septum | Sex:Male	NMR_ID=107
SUBJECT_SAMPLE_FACTORS           	1481	1481_LV	Age:Fetal | Area_heart:Left_ventricle | Sex:Female	NMR_ID=108
SUBJECT_SAMPLE_FACTORS           	1335B	1335B_S	Age:Fetal | Area_heart:Septum | Sex:Male	NMR_ID=109
SUBJECT_SAMPLE_FACTORS           	1477	1477B_RV	Age:Newborn | Area_heart:Right_ventricle | Sex:Male	NMR_ID=110
SUBJECT_SAMPLE_FACTORS           	1477	1477B_S	Age:Newborn | Area_heart:Septum | Sex:Male	NMR_ID=111
SUBJECT_SAMPLE_FACTORS           	5562B	5562B_S	Age:Newborn | Area_heart:Septum | Sex:Male	NMR_ID=112
SUBJECT_SAMPLE_FACTORS           	1481	1481_RV	Age:Fetal | Area_heart:Right_ventricle | Sex:Female	NMR_ID=113
SUBJECT_SAMPLE_FACTORS           	1237B	1237B_RV	Age:Fetal | Area_heart:Right_ventricle | Sex:Female	NMR_ID=114
SUBJECT_SAMPLE_FACTORS           	5562A	5562A_LV	Age:Newborn | Area_heart:Left_ventricle | Sex:Female	NMR_ID=115
SUBJECT_SAMPLE_FACTORS           	1237A	1237A_LV	Age:Fetal | Area_heart:Left_ventricle | Sex:Male	NMR_ID=116
SUBJECT_SAMPLE_FACTORS           	1335B	1335B_RV	Age:Fetal | Area_heart:Right_ventricle | Sex:Male	NMR_ID=117
#COLLECTION
CO:COLLECTION_SUMMARY            	Ewes were assigned to one of two groups: (1) a fetal group (n=7, 3 singleton and
CO:COLLECTION_SUMMARY            	2 multiple gestation pregnancies); (2) a newborn group (n=7, 2 singleton and 2
CO:COLLECTION_SUMMARY            	multiple gestation pregnancies). Heart tissue was collected from the right
CO:COLLECTION_SUMMARY            	ventricle (RV), left ventricle (LV), and intraventricular septum (IVS) on the
CO:COLLECTION_SUMMARY            	day of birth (newborn group) or at gestational day 142 (fetal group) and
CO:COLLECTION_SUMMARY            	immediately frozen in liquid nitrogen. Samples were stored at -80 °C until data
CO:COLLECTION_SUMMARY            	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             	NA
#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.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	-
CH:INSTRUMENT_NAME               	-
CH:COLUMN_NAME                   	-
#ANALYSIS
AN:ACQUISITION_DATE              	Aug-16
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
NM:APODIZATION                   	Exponential
NM:BASELINE_CORRECTION_METHOD    	Polynomial order 5
#NMR_METABOLITE_DATA
NMR_METABOLITE_DATA:UNITS        	Area under the curve
NMR_METABOLITE_DATA_START
Samples	1477_LV	5562C_RV	1481_S	1767A_LV	5562A_S	1335A_S	1335B_LV	1237A_RV	1237B_LV	1767B_S	5562B_RV	1335A_LV	1555A_RV	1562A_S	5562C_LV	5562B_LV	1767B_LV	1767A_S	1462_RV	5562A_RV	1462_S	1555A_LV	1237B_S	1767B_RV	1462_LV	1562A_RV	1335A_RV	1562A_LV	5562C_S	1767A_RV	1237A_S	1481_LV	1335B_S	1477B_RV	1477B_S	5562B_S	1481_RV	1237B_RV	5562A_LV	1237A_LV	1335B_RV
Factors	Age:Newborn | Area_heart:Left_ventricle | Sex:Male	Age:Newborn | Area_heart:Right_ventricle | Sex:Female	Age:Fetal | Area_heart:Septum | Sex:Female	Age:Newborn | Area_heart:Left_ventricle | Sex:Female	Age:Newborn | Area_heart:Septum | Sex:Female	Age:Fetal | Area_heart:Septum | Sex:Male	Age:Fetal | Area_heart:Left_ventricle | Sex:Male	Age:Fetal | Area_heart:Right_ventricle | Sex:Male	Age:Fetal | Area_heart:Left_ventricle | Sex:Female	Age:Newborn | Area_heart:Septum | Sex:Female	Age:Newborn | Area_heart:Right_ventricle | Sex:Male	Age:Fetal | Area_heart:Left_ventricle | Sex:Male	Age:Fetal | Area_heart:Right_ventricle | Sex:Male	Age:Fetal | Area_heart:Septum | Sex:Male	Age:Newborn | Area_heart:Left_ventricle | Sex:Female	Age:Newborn | Area_heart:Left_ventricle | Sex:Male	Age:Newborn | Area_heart:Left_ventricle | Sex:Female	Age:Newborn | Area_heart:Septum | Sex:Female	Age:Newborn | Area_heart:Right_ventricle | Sex:Male	Age:Newborn | Area_heart:Right_ventricle | Sex:Female	Age:Newborn | Area_heart:Septum | Sex:Male	Age:Fetal | Area_heart:Left_ventricle | Sex:Male	Age:Fetal | Area_heart:Septum | Sex:Female	Age:Newborn | Area_heart:Right_ventricle | Sex:Female	Age:Newborn | Area_heart:Left_ventricle | Sex:Male	Age:Fetal | Area_heart:Right_ventricle | Sex:Male	Age:Fetal | Area_heart:Right_ventricle | Sex:Male	Age:Fetal | Area_heart:Left_ventricle | Sex:Male	Age:Newborn | Area_heart:Septum | Sex:Female	Age:Newborn | Area_heart:Right_ventricle | Sex:Female	Age:Fetal | Area_heart:Septum | Sex:Male	Age:Fetal | Area_heart:Left_ventricle | Sex:Female	Age:Fetal | Area_heart:Septum | Sex:Male	Age:Newborn | Area_heart:Right_ventricle | Sex:Male	Age:Newborn | Area_heart:Septum | Sex:Male	Age:Newborn | Area_heart:Septum | Sex:Male	Age:Fetal | Area_heart:Right_ventricle | Sex:Female	Age:Fetal | Area_heart:Right_ventricle | Sex:Female	Age:Newborn | Area_heart:Left_ventricle | Sex:Female	Age:Fetal | Area_heart:Left_ventricle | Sex:Male	Age:Fetal | Area_heart:Right_ventricle | Sex:Male
Lipid (-CH3)	8.2511	4.361	3.6008	8.8766	3.3171	4.9116	4.7017	4.7333	4.1827	4.5052	4.1536	4.4522	4.2618	3.899	5.917	3.9864	4.5458	6.2887	4.4458	4.0375	4.4256	5.739	4.4864	4.6109	4.5449	5.3905	3.855	4.0303	4.808	6.0542	4.376	4.5876	5.1286	7.2782	6.3998	5.3083	5.7527	7.4567	4.3861	5.2093	5.671
Valine	0.089992	0.10335	0.076721	0.084375	0.093536	0.05698	0.099746	0.081675	0.081712	0.06633	0.096813	0.062331	0.079881	0.11503	0.068669	0.11124	0.089876	0.096444	0.14603	0.084181	0.090582	0.067342	0.079599	0.085213	0.11943	0.13163	0.089645	0.12315	0.092681	0.084032	0.087581	0.076866	0.076407	0.053909	0.070188	0.11333	0.06807	0.053878	0.079571	0.069037	0.069106
1-2-Propanediol	2.3477	1.5292	0.17326	2.2034	3.3841	0.13685	0.15723	0.24833	0.17772	1.6626	0.87505	0.17302	0.10063	0.14431	1.4891	0.9054	2.7629	2.5148	2.3856	7.439	1.3042	0.10071	0.20454	2.0336	6.526	0.19514	0.19291	0.14439	1.3297	2.1957	0.18242	0.16408	0.14662	1.5547	1.2294	1.0797	0.19534	0.11636	2.2694	0.16866	0.14017
Ethanol	0.67095	0.46313	0.038452	1.0989	1.1881	0.030644	0.070842	0.13972	0.07057	0.55379	0.19717	0.048514	0.065288	0.087721	0.23119	0.16016	3.834	1.2606	0.83349	3.3777	0.29804	0.072184	0.10865	0.94416	3.3699	0.10687	0.063703	0.052213	0.40056	0.81558	0.11288	0.10936	0.069966	0.38149	0.38446	0.31588	0.15639	0.11933	0.60244	0.11034	0.1008
Alanine	0.85523	0.76679	1.1686	0.78677	0.79789	1.134	1.1091	1.531	1.4109	0.76404	0.82239	1.3404	1.149	1.7629	0.60223	0.89222	0.87599	1.0617	1.1796	0.6784	0.89977	0.87337	1.6452	0.80515	0.98103	1.9373	1.4384	1.3754	0.88136	0.99206	1.6024	1.3572	1.1771	0.72329	0.79849	0.94825	1.2119	1.3052	0.80644	1.454	1.16
Lipid (Beta-CH2)	2.7622	0.68607	0.18005	3.3067	0.24051	0.3909	0.46164	0.17827	0.29444	0.27242	0.28405	0.41357	0.15681	0.26313	0.5324	0.384	0.23837	1.2714	0.26176	0.13978	0.6913	0.40029	0.24096	0.20143	0.41928	0.24628	0.18307	0.315	0.53832	1.3825	0.21392	0.1626	0.45599	1.3202	1.5545	0.4346	0.3905	0.89524	0.3792	0.40386	0.31836
Lipid (Alpha-CH2)	2.488	0.60634	0.14309	2.7984	0.39078	0.39108	0.39332	0.41045	0.25127	0.37532	0.25252	0.50012	0.18701	0.23179	0.66482	0.48079	0.30989	1.3894	0.26725	0.38157	0.45103	0.3788	0.35175	0.50733	0.58883	0.56937	0.40837	0.35443	0.64797	1.3179	0.35924	0.35025	0.69111	1.6187	1.7549	0.62972	0.6656	1.0224	0.64024	0.71011	0.71527
Glutamate	2.4672	2.3286	1.1233	1.7555	1.8998	0.78924	1.0323	1.5053	1.4467	1.7545	2.0897	1.1084	1.6444	1.1495	2.0734	2.2995	1.8702	2.0064	1.7235	1.5092	0.93844	1.293	2.0262	1.8832	1.3228	1.3984	1.0451	1.1077	2.2967	2.1303	1.5401	1.597	1.3166	2.074	2.1327	2.3342	1.1892	1.1534	2.0831	1.2735	1.4496
Succinate	0.29469	0.2396	0.26418	0.27088	0.15052	0.43298	0.29682	0.71852	0.40864	0.29948	0.26184	0.67341	0.4005	0.72193	0.20317	0.22348	0.29029	0.3764	0.37477	0.21475	0.32487	0.2692	0.71692	0.34184	0.4117	0.82002	0.61946	0.69691	0.27832	0.40436	0.72407	0.53407	0.65178	0.21595	0.17271	0.26452	0.65553	0.33069	0.22633	0.69822	0.52419
Glutamine	0.46536	0.50383	0.67465	0.62707	0.33264	0.59717	0.71647	0.72177	0.56459	0.638	0.5747	0.68254	0.66615	1.0297	0.43887	0.43527	0.78451	0.86074	0.78331	0.3487	0.8167	0.52098	0.57401	0.77282	1.0442	1.0075	0.69755	1.0433	0.50305	0.8012	0.88529	0.55713	0.61718	0.63965	0.47231	0.31217	0.60146	0.43496	0.40706	0.83114	0.44943
Glutathione	0.28106	0.34102	0.32623	0.28878	0.32327	0.23594	0.33196	0.40088	0.25579	0.28194	0.33322	0.2842	0.33703	0.26196	0.27563	0.34325	0.30655	0.30223	0.30077	0.2381	0.2742	0.25984	0.31287	0.27914	0.30125	0.27345	0.33034	0.25006	0.31994	0.28695	0.2992	0.33556	0.29007	0.24099	0.26461	0.30482	0.255	0.20965	0.34687	0.25077	0.27447
Hypotaurine	0.16555	0.3416	0.17275	0.15318	0.23812	0.13539	0.11899	0.11264	0.12661	0.17795	0.21409	0.15627	0.11996	0.13479	0.19517	0.2075	0.19021	0.1708	0.20794	0.14803	0.16438	0.083669	0.14365	0.20942	0.21021	0.15913	0.16922	0.13787	0.29983	0.17153	0.14234	0.25258	0.1578	0.16345	0.19168	0.28646	0.1345	0.096531	0.19784	0.11901	0.18644
Dimethylamine	0.094173	0.08558	0.12634	0.037387	0.10419	0.1462	0.098008	0.071352	0.073492	0.068924	0.051954	0.14313	0.10269	0.14065	0.057563	0.061024	0.078401	0.065894	0.051899	0.070273	0.085262	0.095268	0.088528	0.10645	0.1154	0.18836	0.12479	0.13687	0.083778	0.063801	0.092095	0.13689	0.14117	0.08312	0.09417	0.10582	0.16718	0.047271	0.10391	0.085499	0.14226
Creatine	5.6383	6.7625	5.1214	4.0945	5.219	5.3467	5.8537	5.2099	3.958	5.1554	4.7887	5.3585	4.3405	4.7016	5.6611	4.6392	5.9229	4.9112	5.2186	5.3618	5.6583	4.6799	4.542	6.2387	6.6469	6.2366	6.6663	5.0762	6.7203	5.325	5.9902	5.4742	5.5258	4.7656	4.3585	6.0957	7.8947	3.2283	6.0898	5.8584	5.5747
Ethanolamine	0.18563	0.29056	0.31499	0.18833	0.25628	0.32245	0.32734	0.28543	0.23876	0.28656	0.22152	0.35904	0.26946	0.22916	0.25752	0.22117	0.29274	0.20344	0.228	0.23576	0.22955	0.22619	0.25725	0.28717	0.19379	0.24816	0.3844	0.23806	0.25785	0.18171	0.33253	0.30484	0.33136	0.13542	0.1567	0.22438	0.34747	0.1634	0.22033	0.32848	0.2816
Choline	0.83376	1.1431	0.47033	0.91394	0.99805	0.69516	0.83057	0.73571	0.56032	1.1467	1.0462	0.85513	0.58975	0.58916	1.1861	1.1561	1.0998	0.94218	0.77045	1.1144	0.68503	0.54813	0.65413	1.1051	0.83898	0.66947	1.0328	0.63007	1.1758	1.0297	0.6457	0.78266	0.86174	0.5247	0.56638	1.147	0.82137	0.5582	1.3448	0.68851	1.1406
Glycerophosphocholine	4.983	5.743	4.3098	3.4778	5.0881	5.0673	5.1942	4.6304	3.979	4.7221	4.7763	5.2298	5.3726	4.6813	5.9202	4.614	5.3219	4.888	3.8825	5.6613	4.234	4.9562	4.9161	5.4297	5.7293	6.1765	5.292	4.4232	5.7879	4.8112	4.35	4.7243	5.9837	4.119	3.7013	5.6869	5.8644	4.3218	6.3034	4.6287	5.9315
Phosphocholine	5.8935	10.153	7.2297	4.1837	9.3788	7.8926	6.244	6.7421	5.4018	5.7358	7.1493	8.3699	6.4573	4.3502	9.2966	6.9652	5.8699	5.5456	6.2072	7.8691	5.7535	6.6537	6.9882	5.9975	6.2497	5.352	7.8691	4.4314	9.4228	5.659	6.5305	8.1178	7.7551	6.5831	6.2437	9.4387	8.0969	5.3355	9.8927	6.0614	7.7118
Scyllo-inositol	0.52119	0.72841	0.50582	0.27294	0.5907	0.51577	0.41505	0.31505	0.41663	0.54595	0.52245	0.5201	0.39969	0.32379	0.61031	0.59644	0.59114	0.39604	0.56198	0.46241	0.48341	0.43208	0.41408	0.50599	0.50889	0.43648	0.40128	0.35051	0.63416	0.22486	0.50598	0.41088	0.44523	0.41417	0.40378	0.65329	0.63686	0.34373	0.53924	0.50108	0.39039
Taurine	5.2036	7.4968	5.9246	2.4435	6.4276	5.5298	3.2186	5.2094	3.3589	2.9441	4.4921	5.1387	4.1129	1.4722	4.0927	3.7245	2.6975	3.3153	4.5838	6.0649	4.9995	3.4574	5.3898	3.9525	6.3231	1.9141	5.7666	1.2348	6.242	4.205	4.6292	7.1873	4.8794	6.5579	5.8752	6.1886	5.1229	3.4142	5.6121	3.4519	5.2782
Myoinositol	2.6636	3.1317	3.5851	2.4949	3.0193	3.9297	4.5723	3.6801	4.0791	3.0086	2.569	5.0007	3.7452	4.2493	2.9633	3.2739	3.7083	3.0954	3.1603	3.5458	2.5503	4.9682	5.1947	3.1225	3.2161	5.1526	3.8766	4.5435	3.32	2.4544	5.1879	2.9293	5.1025	2.4317	2.1033	3.311	5.4072	2.7294	3.2515	5.7415	4.5134
Lactate	2.2623	1.3945	3.3806	2.1036	1.7145	4.0285	2.6954	3.5812	3.56	1.6241	1.3789	4.3933	3.0886	4.3544	1.344	1.3955	1.8743	2.0673	2.169	1.7761	1.2552	2.3342	4.1519	2.0252	2.0134	4.1002	3.6591	3.3478	1.0758	1.5072	4.4979	2.6311	3.3194	1.3089	1.5911	1.8897	2.8827	2.688	1.7538	4.0668	3.1091
Lipid (-CH=CH-)	1.8095	0.56461	0.11409	2.4532	0.1414	0.38537	0.42465	0.23363	0.22761	0.15948	0.17836	0.35365	0.15457	0.27289	0.77736	0.24451	0.13084	1.1797	0.23166	0.12757	0.51935	0.46068	0.26551	0.27265	0.40224	0.25784	0.19817	0.2214	0.57042	1.1848	0.27689	0.44596	0.53233	0.96916	1.2706	0.45103	0.54967	0.85036	0.23185	0.46403	0.47658
AMP	0.11425	0.15821	0.10592	0.12809	0.15405	0.080397	0.097183	0.034157	0.064098	0.12546	0.13151	0.062933	0.07223	0.073171	0.14967	0.14969	0.18011	0.14487	0.11606	0.10073	0.099653	0.098843	0.055327	0.13688	0.13387	0.041276	0.046685	0.045414	0.17178	0.16949	0.064667	0.087135	0.074883	0.1212	0.14969	0.11593	0.064146	0.037991	0.12573	0.06185	0.081658
Inosine	0.18067	0.096936	0.36812	0.22058	0.10233	0.19636	0.24211	0.16513	0.24559	0.29799	0.21324	0.21289	0.15841	0.13422	0.13907	0.1856	0.14482	0.21952	0.27486	0.20015	0.2836	0.20906	0.2036	0.12437	0.14859	0.13487	0.2938	0.13857	0.11906	0.1379	0.19523	0.19315	0.2091	0.061189	0.18787	0.15242	0.23639	0.13541	0.13749	0.15756	0.099198
NMR_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG ID
Lipid (-CH3)
Valine	C00183
1-2-Propanediol	C00583
Ethanol	C00469
Alanine	C00041
Lipid (Beta-CH2)
Lipid (Alpha-CH2)
Glutamate	C00025
Succinate	C00042
Glutamine	C00064
Glutathione	C00051
Hypotaurine	C00519
Dimethylamine	C00543
Creatine	C00300
Ethanolamine	C00189
Choline	C00114
Glycerophosphocholine	C00670
Phosphocholine	C00588
Scyllo-inositol	C06153
Taurine	C00245
Myoinositol	C00137
Lactate	C00186
Lipid (-CH=CH-)
AMP	C00020
Inosine	C00294
METABOLITES_END
#END