#METABOLOMICS WORKBENCH mchughce_20191213_083857 DATATRACK_ID:1868 STUDY_ID:ST001295 ANALYSIS_ID:AN002156 PROJECT_ID:PR000877
VERSION             	1
CREATED_ON             	December 22, 2019, 5:29 pm
#PROJECT
PR:PROJECT_TITLE                 	Estimating Platelet Mitochondrial Function in Patients with Sepsis
PR:PROJECT_TYPE                  	Quantitative NMR Metabolomics
PR:PROJECT_SUMMARY               	Sepsis patients and ill controls admitted to the ED had matched whole blood (WB)
PR:PROJECT_SUMMARY               	and isolated platelet samples collected. The control group was chosen to
PR:PROJECT_SUMMARY               	represent an acutely ill 127 cohort of the same racial, sex, and age as the
PR:PROJECT_SUMMARY               	sepsis cohort. NMR was run on extracted WB and platelets to determine how the
PR:PROJECT_SUMMARY               	metabolome reflects mitochondrial function
PR:INSTITUTE                     	University of Michigan, University of Mississippi, University of Minnesota
PR:DEPARTMENT                    	Clinical Pharmacy (UMich); Emergency Medicine (UMiss)
PR:LABORATORY                    	Stringer NMR Metabolomics Laboratory
PR:LAST_NAME                     	McHugh
PR:FIRST_NAME                    	Cora
PR:ADDRESS                       	428 Church St, Ann Arbor, MI, 48103, USA
PR:EMAIL                         	mchughce@med.umich.edu
PR:PHONE                         	7343530164
PR:FUNDING_SOURCE                	GM111400, K23GM113041
PR:CONTRIBUTORS                  	Kathleen Stringer, Mike Puskarich, Marc McCann
#STUDY
ST:STUDY_TITLE                   	Estimating Platelet Mitochondrial Function in Patients with Sepsis - WB NMRs
ST:STUDY_TITLE                   	(part-II)
ST:STUDY_TYPE                    	single timepoint
ST:STUDY_SUMMARY                 	Relationships between platelet mitochondrial oxygen consumption rates (mOCR) and
ST:STUDY_SUMMARY                 	metabolites in platelets as measured by quantitative 1H-NMR metabolomics in WB.
ST:STUDY_SUMMARY                 	Comparison of mitochondrial function and metabolomics in patients with sepsis
ST:STUDY_SUMMARY                 	and non-sepsis ED patients
ST:INSTITUTE                     	University of Michigan, University of Mississippi, University of Minnesota
ST:DEPARTMENT                    	Clinical Pharmacy (UMich); Emergency Medicine (UMiss)
ST:LABORATORY                    	Stringer NMR Metabolomics Laboratory
ST:LAST_NAME                     	McHugh
ST:FIRST_NAME                    	Cora
ST:ADDRESS                       	428 Church St, Ann Arbor, MI, 48103, USA
ST:EMAIL                         	mchughce@med.umich.edu
ST:PHONE                         	7343530164
ST:NUM_GROUPS                    	2
ST:TOTAL_SUBJECTS                	26
ST:NUM_MALES                     	14
ST:NUM_FEMALES                   	12
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:AGE_OR_AGE_RANGE              	32-67
SU:GENDER                        	Male and female
SU:HUMAN_RACE                    	Caucasian (C) and African American (AA)
SU:HUMAN_ETHNICITY               	non-hispanic
SU:HUMAN_INCLUSION_CRITERIA      	Sepsis: 1) Suspected or confirmed infection; 2) Any two of four criteria of
SU:HUMAN_INCLUSION_CRITERIA      	systemic inflammatory response in ED(18); 3) Age ≥ 18; 4) Lactate ≥ 2.0
SU:HUMAN_INCLUSION_CRITERIA      	mmol/L; 5) Enrollment within 2 hours of initiation of quantitative resuscitation
SU:HUMAN_INCLUSION_CRITERIA      	protocol. Controls: admitted to the emergency department and had no medical
SU:HUMAN_INCLUSION_CRITERIA      	conditions that required chronic administration of medication expected to affect
SU:HUMAN_INCLUSION_CRITERIA      	platelet function (aspirin, PGY12 inhibitors, etc)
SU:HUMAN_EXCLUSION_CRITERIA      	Exclusion criteria were:1) any primary diagnosis other than sepsis; 2)
SU:HUMAN_EXCLUSION_CRITERIA      	established Do Not Resuscitate status; 3) transferred from another hospital with
SU:HUMAN_EXCLUSION_CRITERIA      	sepsis therapy already initiated; 4) cardiopulmonary resuscitation (chest
SU:HUMAN_EXCLUSION_CRITERIA      	compression or defibrillation) prior to enrollment; 5) patient or legal
SU:HUMAN_EXCLUSION_CRITERIA      	representative unable to understand and sign informed consent.
#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           	C13H15	233_42	Condition:Control	Age=61; Gender=M; Race=Caucasian; RAW_FILE_NAME=233.42
SUBJECT_SAMPLE_FACTORS           	HAPS03	233_43	Condition:Sepsis	Age=59; Gender=M; Race=Caucasian; RAW_FILE_NAME=233.43
SUBJECT_SAMPLE_FACTORS           	HAPS19	233_44	Condition:Sepsis	Age=38; Gender=M; Race=Caucasian; RAW_FILE_NAME=233.44
SUBJECT_SAMPLE_FACTORS           	HAPS16	233_46	Condition:Sepsis	Age=43; Gender=M; Race=Caucasian; RAW_FILE_NAME=233.46
SUBJECT_SAMPLE_FACTORS           	C08H11	233_47	Condition:Control	Age=55; Gender=M; Race=African-American; RAW_FILE_NAME=233.47
SUBJECT_SAMPLE_FACTORS           	HAPS24	233_48	Condition:Sepsis	Age=69; Gender=F; Race=African-American; RAW_FILE_NAME=233.48
SUBJECT_SAMPLE_FACTORS           	HAPS28	233_49	Condition:Sepsis	Age=54; Gender=M; Race=Caucasian; RAW_FILE_NAME=233.49
SUBJECT_SAMPLE_FACTORS           	HAPS26	233_50	Condition:Sepsis	Age=49; Gender=F; Race=Caucasian; RAW_FILE_NAME=233.50
SUBJECT_SAMPLE_FACTORS           	C01H08	233_51	Condition:Control	Age=29; Gender=F; Race=Caucasian; RAW_FILE_NAME=233.51
SUBJECT_SAMPLE_FACTORS           	C03H02	233_52	Condition:Control	Age=56; Gender=M; Race=African-American; RAW_FILE_NAME=233.52
SUBJECT_SAMPLE_FACTORS           	C10H09	233_54	Condition:Control	Age=56; Gender=M; Race=African-American; RAW_FILE_NAME=233.54
SUBJECT_SAMPLE_FACTORS           	HAPS14	233_55	Condition:Sepsis	Age=39; Gender=F; Race=African-American; RAW_FILE_NAME=233.55
SUBJECT_SAMPLE_FACTORS           	HAPS25	233_56	Condition:Sepsis	Age=70; Gender=M; Race=African-American; RAW_FILE_NAME=233.56
SUBJECT_SAMPLE_FACTORS           	HAPS10	233_57	Condition:Sepsis	Age=55; Gender=M; Race=African-American; RAW_FILE_NAME=233.57
SUBJECT_SAMPLE_FACTORS           	HAPS27	233_58	Condition:Sepsis	Age=24; Gender=F; Race=African-American; RAW_FILE_NAME=233.58
SUBJECT_SAMPLE_FACTORS           	HAPS22	233_59	Condition:Sepsis	Age=52; Gender=M; Race=Caucasian; RAW_FILE_NAME=233.59
SUBJECT_SAMPLE_FACTORS           	HAPS15	233_60	Condition:Sepsis	Age=68; Gender=M; Race=Caucasian; RAW_FILE_NAME=233.60
SUBJECT_SAMPLE_FACTORS           	C11H21	233_61	Condition:Control	Age=33; Gender=F; Race=African-American; RAW_FILE_NAME=233.61
SUBJECT_SAMPLE_FACTORS           	C12H05	233_62	Condition:Control	Age=64; Gender=F; Race=African-American; RAW_FILE_NAME=233.62
SUBJECT_SAMPLE_FACTORS           	HAPS02	233_63	Condition:Sepsis	Age=55; Gender=M; Race=African-American; RAW_FILE_NAME=233.63
SUBJECT_SAMPLE_FACTORS           	HAPS05	233_64	Condition:Sepsis	Age=73; Gender=F; Race=African-American; RAW_FILE_NAME=233.64
SUBJECT_SAMPLE_FACTORS           	HAPS04	233_66	Condition:Sepsis	Age=78; Gender=M; Race=African-American; RAW_FILE_NAME=233.66
SUBJECT_SAMPLE_FACTORS           	C09H13	233_67	Condition:Control	Age=30; Gender=F; Race=African-American; RAW_FILE_NAME=233.67
SUBJECT_SAMPLE_FACTORS           	HAPS29	233_68	Condition:Sepsis	Age=62; Gender=F; Race=Caucasian; RAW_FILE_NAME=233.68
SUBJECT_SAMPLE_FACTORS           	C14H27	233_69	Condition:Control	Age=24; Gender=F; Race=African-American; RAW_FILE_NAME=233.69
SUBJECT_SAMPLE_FACTORS           	C15H30	233_70	Condition:Control	Age=36; Gender=M; Race=African-American; RAW_FILE_NAME=233.70
SUBJECT_SAMPLE_FACTORS           	C16H19	233_71	Condition:Control	Age=37; Gender=M; Race=Caucasian; RAW_FILE_NAME=233.71
SUBJECT_SAMPLE_FACTORS           	HAPS21	233_72	Condition:Sepsis	Age=28; Gender=F; Race=African-American; RAW_FILE_NAME=233.72
SUBJECT_SAMPLE_FACTORS           	HAPS18	233_74	Condition:Sepsis	Age=67; Gender=F; Race=Caucasian; RAW_FILE_NAME=233.74
SUBJECT_SAMPLE_FACTORS           	HAPS30	233_75	Condition:Sepsis	Age=32; Gender=M; Race=African-American; RAW_FILE_NAME=233.75
SUBJECT_SAMPLE_FACTORS           	C02H03	233_76	Condition:Control	Age=53; Gender=M; Race=Caucasian; RAW_FILE_NAME=233.76
SUBJECT_SAMPLE_FACTORS           	HAPS09	233_77	Condition:Sepsis	Age=66; Gender=M; Race=African-American; RAW_FILE_NAME=233.77
SUBJECT_SAMPLE_FACTORS           	C07H06	233_78	Condition:Control	Age=53; Gender=M; Race=African-American; RAW_FILE_NAME=233.78
SUBJECT_SAMPLE_FACTORS           	HAPS12	233_79	Condition:Sepsis	Age=67; Gender=M; Race=African-American; RAW_FILE_NAME=233.79
SUBJECT_SAMPLE_FACTORS           	C06H14	233_80	Condition:Control	Age=35; Gender=F; Race=African-American; RAW_FILE_NAME=233.80
#COLLECTION
CO:COLLECTION_SUMMARY            	WB samples (12 mL each) were collected by direct venipuncture or from an
CO:COLLECTION_SUMMARY            	indwelling line into K2 EDTA-containing tubes. Samples were flash frozen and
CO:COLLECTION_SUMMARY            	stored at -80C.
CO:SAMPLE_TYPE                   	Blood (whole)
CO:COLLECTION_METHOD             	direct venipuncture or indwelling line
CO:COLLECTION_FREQUENCY          	once
CO:VOLUMEORAMOUNT_COLLECTED      	12mL
CO:STORAGE_CONDITIONS            	-80℃
CO:COLLECTION_VIALS              	K2 EDTA-containing Vacutainer tubes (BD 134367863; Becton-Dickinson, Franklin
CO:COLLECTION_VIALS              	Lakes, NJ USA)
CO:ADDITIVES                     	K2 EDTA
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment. Sepsis and non-sepsis controls had platelets isolated.
TR:TREATMENT_SUMMARY             	Mitochondrial function was measured via mitochondrial oxygen consumption (mOCR)
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Methanol:cholorform precipitation
SP:SAMPLEPREP_PROTOCOL_ID        	WB methanol Chlorform precipitation
SP:SAMPLEPREP_PROTOCOL_FILENAME  	233.5.1_-_HAPS_WB_MeOHCHCl3_Precipitation
SP:PROCESSING_METHOD             	precipitation
SP:PROCESSING_STORAGE_CONDITIONS 	On ice
SP:EXTRACTION_METHOD             	Methanol chloroform precipitation
SP:EXTRACT_ENRICHMENT            	Lyophilization
SP:EXTRACT_STORAGE               	-80℃
SP:SAMPLE_RESUSPENSION           	500uL 50mM sodium phosphate buffer in D2O
SP:SAMPLE_SPIKING                	4.99 mM DSS internal standard
#ANALYSIS
AN:ACQUISITION_DATE              	04/05/2018, 04/09/2018, 04/10/2018
#NMR
NM:INSTRUMENT_NAME               	Bruker 18.8 Tesla (800 MHz) NMR spectrometer ascend
NM:INSTRUMENT_TYPE               	FT-NMR
NM:NMR_EXPERIMENT_TYPE           	1D-1H
NM:NMR_COMMENTS                  	Arrayed for water saturation frequency and 90deg. pulse width for each sample
NM:STANDARD_CONCENTRATION        	10% (~0.5mM)
NM:SPECTROMETER_FREQUENCY        	800 MHz
NM:NMR_PROBE                     	Triple resonance inverse detection TCI cryoprobe
NM:NMR_SOLVENT                   	D20
NM:NMR_TUBE_SIZE                 	5mm
NM:SHIMMING_METHOD               	Auto shim (gradient shimming)
NM:PULSE_SEQUENCE                	noesygppr1d
NM:WATER_SUPPRESSION             	saturation at 80 Hz induced field strength
NM:PULSE_WIDTH                   	5.5ms
NM:OFFSET_FREQUENCY              	around -178Hz
NM:PRESATURATION_POWER_LEVEL     	80db
NM:CHEMICAL_SHIFT_REF_CPD        	DSS-d6
NM:TEMPERATURE                   	25
NM:NUMBER_OF_SCANS               	32
#NMR_METABOLITE_DATA
NMR_METABOLITE_DATA:UNITS	μM
NMR_METABOLITE_DATA_START
Samples	233_42	233_43	233_44	233_46	233_47	233_48	233_49	233_50	233_51	233_52	233_54	233_55	233_56	233_57	233_58	233_59	233_60	233_61	233_62	233_63	233_64	233_66	233_67	233_68	233_69	233_70	233_71	233_72	233_74	233_75	233_76	233_77	233_78	233_79	233_80
Factors	Condition:Control	Condition:Sepsis	Condition:Sepsis	Condition:Sepsis	Condition:Control	Condition:Sepsis	Condition:Sepsis	Condition:Sepsis	Condition:Control	Condition:Control	Condition:Control	Condition:Sepsis	Condition:Sepsis	Condition:Sepsis	Condition:Sepsis	Condition:Sepsis	Condition:Sepsis	Condition:Control	Condition:Control	Condition:Sepsis	Condition:Sepsis	Condition:Sepsis	Condition:Control	Condition:Sepsis	Condition:Control	Condition:Control	Condition:Control	Condition:Sepsis	Condition:Sepsis	Condition:Sepsis	Condition:Control	Condition:Sepsis	Condition:Control	Condition:Sepsis	Condition:Control
2-Hydroxybutyrate	61.80523256	80.53571429	122.869898	80.24107143	24.9375	29.91253644	98.24534161	47.98469388	36.08156028	27.78645833	17.92	31.90670554	196.8	92.1975	184.395	129.96	57.475	36.1625	36.5170068	97.74285714	65.47521866	39.28571429	52.8	60.5625	17.39375	33.06	64.8375	48.165	85.06377551	49.24489796	48.98639456	55.4325	42.75	163.1895044	31.98979592
2-Oxoisocaproate	21.54069767	18.49702381	16.72193878	11.53571429	10.9725	8.309037901	11.15217391	14.45153061	16.96808511	12.31770833	10.304	10.303207	35.68	12.9675	30.6375	16.302	5.9125	12.7875	9.727891156	8.642857143	9.638483965	9.271428571	11.6875	13.395	8.3375	10.76666667	14.6775	13.2525	11.19642857	9.306122449	7.496598639	10.4025	18.32142857	3.822157434	10.32397959
3-Hydroxybutyrate	95.27616279	75.13392857	406.4158163	402.0535714	57.285	46.36443149	113.6459627	37.18112245	25.35460993	32.79947917		20.60641399	126.08	1084.8525	218.88	150.708	80.1625	98.5875	53.1292517	659.6857143	54.17492711	18.85714286	271.15	41.895	18.1125	21.02666667	167.58	370.6425	29.80867347	215.494898	166.3469388	87.78	25.30102041	9.139941691	
ADP	137.3633721	54.3452381	52.78316327	138.5982143	80.37	75.6122449	143.2080745	62.85714286	92.64184397	80.92447917	106.176	47.02915452	51.52	69.9675	20.0925	99.522	48.125	66.55	82.01360544	43.21428571	73.6180758	104.8142857	80.575	91.0575	106.375	110.4533333	127.11	114	117.7806122	76	105.5986395	60.5625	39.84183673	56.66763848	56.27295918
AMP	50.37209302	36.17559524	8.724489796	32.91071429	34.77	29.74635569	100.5465839	34.375	38.22695035	36.953125	31.06133333	18.11370262	22.88	47.595	30.21	45.258	32.725	23.2375	31.72789116	9.9	43.87172012	31.9	35.475	16.815	22.425	13.80666667	15.8175	77.805	57.29081633	48.56632653	67.72789116	36.0525	54.09183673	52.84548105	71.10459184
ATP	248.2151163	190.6994048	253.8826531	277.875	225.2925	226.6705539	285.1770186	207.7933673	229.5567376	253.3723958	252.672	179.6413994	174.24	119.13	34.3425	243.96	141.4875	186.45	224.7891156	200.5142857	146.2390671	217.4857143	109.3125	163.7325	222.8125	171.5066667	252.0825	251.94	266.9693878	219.4693878	356.2176871	145.7775	230.0357143	221.0204082	174.9260204
Acetate	58.49127907	37.32142857	35.33418367	90.58928571	55.86	54.67346939	59.30124224	42.93367347	42.90780142	29.36197917	49.728	45.20116618	40.64	81.6525	39.1875	34.656	93.775	48.125	34.72108844	35.35714286	25.75801749	73.7	37.675	63.1275	48.5875	49.90666667	52.44	46.8825	42.16836735	26.17346939	758.4489796	41.4675	39.55102041	43.04081633	37.36989796
Alanine	408.9418605	273.6904762	159.2219388	134.1875	157.89	115.9941691	347.4875776	189.9744898	324.7340426	221.4322917	227.4346667	130.7842566	187.2	147.4875	255.36	135.546	201.025	128.2875	177.4965986	114.8714286	140.4227405	167.6714286	230.5875	157.1775	240.925	214.8266667	145.7775	154.755	188.0127551	66.79081633	132.6122449	122.835	226.1096939	80.26530612	167.3647959
Betaine	54.51453488	27.99107143	46.38520408	92.11607143	89.205	27.08746356	48.68012422	20.20408163	30.81560284	60.87239583	49.28	67.46938776	32	16.245		42.066	21.0375	14.9875	81.41496599	42.42857143	47.36151603	31.58571429	31.4875	29.355	62.24375	24.57333333	36.195	30.78	29.80867347	65.23979592	70.44217687	34.485	47.1122449	54.17492711	55.10969388
Carnitine	29.49418605	30.11904762	24.28316327	13.40178571	19.8075	11.63265306	60.00931677	33.95408163	29.06028369	17.6171875	35.24266667	19.11078717	50.72	20.9475	54.15	31.008	16.3625	9.7625	20.65306122		21.43731778	28.44285714	27.225	52.8675	19.11875	19.76	38.0475	30.6375	37.2244898	24.62244898	31.66666667	24.51	31.84438776	59.65889213	22.68367347
Choline	22.36918605	6.875	22.82908163	6.616071429	13.2525	8.309037901	9.204968944	7.576530612	31.9858156	12.60416667	32.40533333	9.638483965	6.24	42.3225	20.6625	33.402	24.8875	12.7875	20.80272109	41.64285714	6.813411079	17.12857143	30.8	3.705	7.7625	26.22	10.4025	18.525	14.68622449	13.18367347	30.76190476	9.975	29.51785714	14.29154519	10.17857143
Creatine	245.8953488	185.4613095	78.52040816	221.7232143	125.8275	199.5830904	138.0745342	94.42602041	104.929078	159.5572917	132.3093333	285.4985423	99.52	518.985	62.5575	137.598	113.3	95.0125	212.0680272	175.5285714	190.4431487	80.45714286	230.3125	367.935	170.63125	143.1333333	268.185	128.6775	132.6122449	184.377551	129.6394558	147.4875	162.130102	199.7492711	136.3928571
Creatinine	76.71802326	36.66666667	25.44642857		71.1075	32.23906706	69.56832298	30.72704082	23.40425532	58.0078125	51.81866667	30.57725948	52.32	81.51	51.585	30.666	73.7	22.1375	27.83673469	162.8	92.39650146	46.35714286	26.95	79.6575	36.65625	39.14	45.6	975.6975	165.0382653	24.91326531	22.36054422	71.1075	44.3494898	54.50728863	26.75510204
Glucose	3566.80814	5636.517857	3847.645408	4442.776786	3365.1375	3635.702624	7012.23913	3699.030612	3502.056738	2744.557292	3165.418667	4406.282799	4774.4	4222.9875	15760.3575	3214.914	7667.9625	3045.075	3242.380952	3929.514286	4752.603499	6234.8	2883.375	5035.5225	3261.1125	3722.48	3617.9325	7530.6975	5301.581633	2802.112245	3079.034014	3125.4525	4282.415816	3645.008746	2885.625
Glutamate	148.2994186	123.2589286	87.97193878	158.4464286	141.93	158.8688047	577.7888199	132.869898	113.9007092	125.0390625	165.76	216.8658892	162.88	204.63	103.17	127.338	160.05	108.625	122.8707483	270.6	130.9504373	81.4	271.0125	108.1575	222.66875	111.5933333	155.61	637.1175	184.2321429	108.377551	120.0748299	66.5475	138.1377551	71.62390671	121.125
Glutamine	530.3982558	351.6071429	360.6122449	482.125	343.8525	270.7084548	828.447205	610.6122449	335.8510638	359.0755208	422.1653333	292.9766764	396.48	326.7525	315.9225	620.16	237.325	281.4625	382.0816327	154.9428571	219.1924198	306.7428571	431.3375	335.73	406.8125	364.8	447.735	510.8625	359.4489796	208.0306122	404.4285714	384.75	291.252551	224.1778426	325.7142857
Glutathione	314.6598837	296.6071429	275.4030612	387.8035714	435.6225	358.6180758	778.8819876	338.5586735	342.287234	409.6354167	461.2906667	321.393586	193.6	169.4325		332.652	350.35	352.6875	321.9183673	512.6	269.7113703	214.1857143	425.2875	176.8425	659.525	180.6266667	459.705	575.985	354.7959184	331.8214286	408.952381	268.6125	190.0484694	168.1749271	348.3979592
Glycine	265.1162791	140.2827381	148.752551	203.0625	264.6225	133.1107872	309.7826087	178.0484694	134.3794326	198.515625	222.9546667	143.9125364	174.4	197.3625	181.26	189.126	185.7625	208.175	196.0544218	120.2142857	129.9533528	103.2428571	262.9	168.8625	215.48125	165.4266667	271.1775	441.465	134.502551	175.75	195.0408163	132.9525	166.7831633	108.6822157	152.8239796
Isoleucine	86.65988372	51.07142857	53.21938776	43.9375	36.195	19.44314869	49.38819876	46.16071429	45.63829787	35.52083333	63.46666667	31.57434402	52	42.465	88.635	62.814		34.7875	38.91156463	44	26.42274052	34.57142857	45.2375	19.095	33.925	38.25333333	62.8425	69.1125	48.42091837	32.76530612	40.84353741	37.905	53.80102041	19.7755102	26.31887755
Lactate	1334.031977	2100.803571	716.4260204	580.0089286	488.6325	1493.300292	2765.73913	837.4872449	1170.212766	777.8776042	597.184	1439.125364	1167.68	871.9575	2783.4525	633.726	3894.55	518.65	571.8503401	1128.6	1276.434402	962.3428571	787.325	1246.59	972.6125	742.9	617.4525	566.4375	798.872449	582.8928571	939.7891156	545.6325	1164.283163	614.5364431	969.5816327
Leucine	113.1715116	92.64880952	96.11479592	65.48214286	54.72	34.56559767	101.431677	80.11479592	80.15957447	68.3203125	107.52	54.50728863	245.28	71.535	149.7675	98.496	20.625	61.05	67.19727891	65.68571429	54.17492711	70.55714286	75.35	61.4175	56.20625	55.22666667	104.595	91.485	90.58928571	47.40306122	59.71428571	77.0925	95.09693878	42.87463557	55.4005102
Lysine	146.6424419	110	87.97193878	154.0357143	86.7825	61.32069971	169.9378882	112.6658163	97.5177305	57.578125	117.376	42.70845481	96.48	69.3975	115.14	126.654	50.05	57.75	107.9047619	51.38571429	84.25364431	86.58571429	70.8125	68.5425	95.01875	90.18666667	115.8525	161.4525	100.4770408	51.95918367	70.18367347	78.8025	97.56887755	104.6938776	103.5306122
O-Acetylcarnitine	23.69476744	13.25892857	12.21428571	12.89285714	15.96	6.813411079	23.18944099	28.90306122	9.946808511	7.877604167	16.128	13.79300292	32.96	18.24	54.2925	13.794	9.075	8.1125	9.428571429	38.97142857	16.28571429	5.185714286	20.075	22.515	10.925	11.52666667	20.805	17.5275	19.7755102	17.64285714	26.36734694	13.11	15.12244898	17.28279883	14.68622449
Ornithine	43.08139535	42.55952381	38.67857143	46.48214286	47.025	22.10204082	59.1242236	60.89285714	33.15602837	54.42708333	58.688	29.91253644	59.2	44.745	33.63	55.746	33.1375	40.2875	74.82993197	27.81428571	25.25947522			25.7925	42.2625	27.48666667	63.9825	95.19	12.21428571	17.54591837	38	41.1825	34.46173469	33.73469388	45.36734694
Phenylalanine	68.10174419	84.62797619	41.00510204	56.32142857	40.8975	42.87463557	96.47515528	38.86479592	41.34751773	31.796875	44.50133333	43.20699708	92.32	50.445	54.0075	39.33	24.8875	30.9375	30.82993197	99.94285714	58.9941691	51.22857143	26.95	78.945	32.4875	26.34666667	45.7425	138.795	45.22193878	24.91326531	24.94557823	27.93	23.99234694	30.57725948	35.04336735
Proline	274.8924419	154.1964286	116.9081633	150.9821429	145.92	63.81341108	208.8819876	72.39795918	167.1453901	72.04427083	169.1946667	129.2886297	176	80.2275	132.3825	73.416	64.7625		101.6190476	60.65714286	93.72594752	49.18571429	81.8125	162.45	154.3875	120.84	141.075	76.095	110.8010204	83.07653061	117.2312925	83.3625			92.33418367
Taurine	254.6773256	149.1220238	183.3596939	221.7232143	138.3675	141.7521866	542.3850932	484.3367347	254.7163121	180.8984375	276.416	156.5422741	358.72	202.065		248.292	216.0125	188.65	156.244898	155.2571429	244.7842566	230.6857143	202.2625	183.54	201.25	128.6933333	323.6175	304.2375	259.6989796	193.7806122	180.6938776	172.5675	224.9464286	137.0991254	137.119898
Threonine	68.93023256	68.25892857	63.25255102	74.64285714	61.275	67.46938776	89.39440994	89.23469388	91.47163121	88.37239583	114.24		53.76	39.9		109.896		84.15	71.68707483			35.51428571	102.7125	124.6875	84.66875	105.26	65.9775	69.54	34.46173469		39.93877551	46.455	72.12244898		106.002551
Tyrosine	65.94767442	38.95833333	38.67857143	54.625	45.6	32.73760933	90.10248447	34.93622449	55.78014184	36.80989583	68.69333333		88	57.855	40.755	64.638		26.2625	34.27210884	33		41.48571429	49.225	75.9525	58.79375	45.09333333	43.4625	54.435	35.33418367	27.33673469	28.69387755	27.93	34.31632653		54.09183673
Valine	207.4534884	142.7380952	136.6836735	116.375	89.205	43.70553936	149.4037267	91.19897959	158.9539007	102.5520833	178.6026667	78.60349854	351.04	114.4275	238.9725	139.308	49.5	83.1875	135.4421769	92.24285714	87.90962099	116.6	102.1625	116.565	98.18125	101.3333333	150.765	123.8325	138.1377551	62.23469388	90.99319728	104.1675	150.497449	61.48688047	109.2015306
myo-Inositol	42.0872093	54.67261905	25.30102041	25.78571429	39.045	47.02915452	37.52795031	40.26785714		17.90364583		36.39358601	40	82.935		27.588			29.63265306	159.3428571	128.1253644	44.15714286	25.7125	52.0125	30.61875	32.68	20.805		115.5994898	20.84183673	27.53061224	26.9325	18.6122449	27.08746356	
NMR_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG Compound ID
2-Hydroxybutyrate	C05984
2-Oxoisocaproate	C00233
3-Hydroxybutyrate	C01089
ADP	C00008
AMP	C00020
ATP	C00002
Acetate	C00033
Alanine	C00041
Betaine	C00719
Carnitine	C00318
Choline	C00114
Creatine	C00300
Creatinine	C00791
Glucose	C00031
Glutamate	C00025
Glutamine	C00064
Glutathione	C00051
Glycine	C00037
Isoleucine	C00407
Lactate	C00186
Leucine	C00123
Lysine	C00047
O-Acetylcarnitine	C02571
Ornithine	C00077
Phenylalanine	C00079
Proline	C00148
Taurine	C00245
Threonine	C00188
Tyrosine	C00082
Valine	C00183
myo-Inositol	C00137
METABOLITES_END
#END