#METABOLOMICS WORKBENCH Karin_20181018_053536 DATATRACK_ID:1546 STUDY_ID:ST001078 ANALYSIS_ID:AN001760 PROJECT_ID:PR000721
VERSION             	1
CREATED_ON             	October 24, 2018, 5:21 pm
#PROJECT
PR:PROJECT_TITLE                 	Multi-platform metabolomics data from Ndufs4-/- skeletal muscles
PR:PROJECT_TYPE                  	Multi-platform metabolomics study
PR:PROJECT_SUMMARY               	Multi-platform metabolomics analysis of white quadriceps and soleus skeletal
PR:PROJECT_SUMMARY               	muscles from the Ndufs4 knockout (Ndufs4-/-) mouse model of human Leigh
PR:PROJECT_SUMMARY               	syndrome.
PR:INSTITUTE                     	North-West University
PR:LAST_NAME                     	Louw
PR:FIRST_NAME                    	Roan
PR:ADDRESS                       	Hofman Street
PR:EMAIL                         	Roan.Louw@nwu.ac.za
PR:PHONE                         	+27 18 299 4074
#STUDY
ST:STUDY_TITLE                   	Multi-platform metabolomics data from Ndufs4-/- skeletal muscles (part-V)
ST:STUDY_TYPE                    	NMR analysis of Ndufs4-/- white quadriceps muscles
ST:STUDY_SUMMARY                 	NMR analysis of Ndufs4-/- and WT mouse white quadriceps muscles
ST:INSTITUTE                     	North-West University
ST:LAST_NAME                     	Louw
ST:FIRST_NAME                    	Roan
ST:ADDRESS                       	Hofman Street
ST:EMAIL                         	Roan.Louw@nwu.ac.za
ST:PHONE                         	+27 18 299 4074
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	Ndufs4, https://www.jax.org/strai n/02705 8
SU:AGE_OR_AGE_RANGE              	45-50 days
SU:GENDER                        	Male
SU:ANIMAL_ANIMAL_SUPPLIER        	Jackson Laboratory (ME, USA)
SU:ANIMAL_LIGHT_CYCLE            	12:12 h
SU:ANIMAL_FEED                   	Rodent Breeder, Cat. #RM1845, LabChef, Nutritionhub
SU:ANIMAL_WATER                  	ad libitum
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	MQ_1	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_3	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_6	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_7	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_9	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_11	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_13	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_15	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_16	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_18	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_20	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_22	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_25	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_28	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_30	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_31	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_32	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_33	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_36	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_39	Genotype:WT	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_2	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_4	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_5	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_8	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_10	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_14	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_17	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_19	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_21	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_23	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_24	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_26	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_29	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_34	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_35	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_37	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_38	Genotype:Ndufs4-/-	Muscle type=White quadriceps
SUBJECT_SAMPLE_FACTORS           	-	MQ_40	Genotype:Ndufs4-/-	Muscle type=White quadriceps
#COLLECTION
CO:COLLECTION_SUMMARY            	Mice were euthanized between postnatal day (P) 45-50 via cervical dislocation at
CO:COLLECTION_SUMMARY            	the same time of day (8:00-9:00 AM) after overnight (12-h) fasting. From both
CO:COLLECTION_SUMMARY            	hind limbs, white muscle portions of quadriceps femoris, as well as soleus
CO:COLLECTION_SUMMARY            	muscles were collected. Tissues were snap-frozen in liquid nitrogen (within 15
CO:COLLECTION_SUMMARY            	min post-mortem) and stored at -80°C until used.
CO:SAMPLE_TYPE                   	Muscle
#TREATMENT
TR:TREATMENT_SUMMARY             	The animals did not receive any treatment
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Muscle tissues were finely minced and homogenized in the presence of internal
SP:SAMPLEPREP_SUMMARY            	standards using a vibration mill. Metabolite extraction was achieved using a
SP:SAMPLEPREP_SUMMARY            	modified monophasic Bligh–Dyer extraction method with a solvent ratio of 3:1:1
SP:SAMPLEPREP_SUMMARY            	(methanol:water:chloroform).
SP:SAMPLEPREP_PROTOCOL_FILENAME  	NMR_quadriceps_sample_prep_protocol. pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	-
CH:INSTRUMENT_NAME               	-
CH:COLUMN_NAME                   	-
#ANALYSIS
AN:PROCESSING_PARAMETERS_FILE    	Data_processing_method.pdf
AN:ANALYSIS_TYPE                 	NMR
#NMR
NM:INSTRUMENT_NAME               	Bruker Avance III HD
NM:INSTRUMENT_TYPE               	FT-NMR
NM:NMR_EXPERIMENT_TYPE           	1D-1H
NM:SPECTROMETER_FREQUENCY        	500 MHz
#NMR_METABOLITE_DATA
NMR_METABOLITE_DATA:UNITS        	Normalized peak area
NMR_METABOLITE_DATA_START
Samples	MQ_2	MQ_4	MQ_5	MQ_8	MQ_10	MQ_14	MQ_17	MQ_19	MQ_21	MQ_23	MQ_24	MQ_26	MQ_29	MQ_34	MQ_35	MQ_37	MQ_38	MQ_40	MQ_1	MQ_3	MQ_6	MQ_7	MQ_9	MQ_11	MQ_13	MQ_15	MQ_16	MQ_18	MQ_20	MQ_22	MQ_25	MQ_28	MQ_30	MQ_31	MQ_32	MQ_33	MQ_36	MQ_39
Factors	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:Ndufs4-/-	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT
Valine	6.008841702	6.207734348	5.999520859	6.467167202	6.26618568	6.019623983	6.240711774	6.948133058	5.764219068	6.532950736	5.666060455	6.492755207	5.701661059	5.672167258	6.598081243	6.779006337	6.153448142	6.682728599	6.278442788	6.226403578	6.360573771	6.392197134	6.456124942	6.341607908	6.580652558	6.178873067	6.254937406	6.170242103	6.022849821	6.620132795	6.382907721	6.480790602	6.29585837	6.385499627	6.590599312	6.095272507	6.305605858	6.410443983
Methylmalonic acid	9.724017242	9.593811556	9.59258222	9.767115952	9.574119514	9.537718688	9.605248155	9.709772277	9.570716927	9.775785427	9.564160349	9.584433024	9.644860823	9.724449792	9.633245683	9.764056116	9.570258426	9.599380062	9.703940276	9.650379825	9.613347993	9.510101119	9.708772519	9.542376403	9.515142447	9.636880819	9.611139736	9.520337209	9.642476336	9.569133431	9.559907446	9.516373951	9.594386781	9.642313309	9.557968768	9.618254042	9.462994823	9.565030071
Lactic acid	13.24660429	13.02737982	13.14203796	11.73284114	12.39411582	12.60788341	11.86763564	11.37962584	12.73003562	11.67158492	11.96173132	12.67884218	13.13938715	12.55650595	9.779844744	12.20321548	13.1209225	12.67483095	12.8454194	13.1297668	13.12547087	12.7485097	12.90733784	12.8999406	13.01113058	13.03524549	13.03716934	13.25422935	12.84975631	12.86407182	13.01469524	12.82085929	12.67555985	13.05418761	12.85013567	13.10369882	12.89817164	12.89736355
Alanine	8.76239773	8.177123798	8.675678452	8.66823578	8.589060154	8.732163569	8.273390504	8.570209857	8.885473547	8.271228607	7.935612176	8.559312859	9.310731407	8.701313055	8.349176323	8.669134859	9.021845691	8.811030323	9.095903697	8.631116879	9.057195794	8.631718073	8.859346679	8.6302076	8.925217898	8.847278004	8.776374047	8.828193558	8.807551353	8.744021356	8.834902155	9.026175326	8.480545181	8.920019961	9.075815421	8.889786037	8.620494793	9.225655136
Acetic acid	5.931227714	5.897663736	5.992976123	6.565139072	6.215141639	6.136425682	6.023134501	6.15563115	6.307689814	5.983936775	5.852328139	5.997981946	6.76333669	6.10069298	6.165023577	6.508483969	6.441744214	6.244484223	6.078524734	5.861056455	6.04182978	6.077722327	5.93765014	5.999959519	6.202146962	5.843124686	6.324320405	5.93447232	6.026539947	6.107302261	6.0054097	5.691066468	5.954907559	6.018437313	5.950291763	6.023176774	6.054734212	6.185856878
Pyruvic acid	7.093691729	6.567704397	6.236006393	-1.920894825	-1.97517843	6.634456912	-2.050958772	-1.836258433	5.854269289	-2.022889305	-2.062196968	-1.980881235	5.925776501	5.614530077	-2.062492131	-2.005485015	6.615823911	6.397450644	6.96396897	7.135077679	6.526706301	6.205922306	-1.822933403	6.795389519	6.394493342	6.829266917	6.941608776	6.62601758	6.536988021	6.696939336	6.18900813	6.623147772	5.954649895	6.714560958	6.473821208	6.743753178	6.817439469	6.938474517
Glutamine	9.393763389	9.389736035	9.548792271	9.476109036	9.374464621	9.289391422	9.356400912	9.444223524	9.359050136	9.439592811	9.243443883	9.395249972	9.29257441	9.435886834	9.484874887	9.477748803	9.65764097	9.450274626	9.327771882	9.574081367	9.508755649	9.413513572	9.523588828	9.501533445	9.543085552	9.42848825	9.514205425	9.551470307	9.504222736	9.559763336	9.489997522	9.449870464	9.52144743	9.422881464	9.368171437	9.456475027	9.569524802	9.497603262
Trimethylamine	5.81484391	5.803611867	5.901612125	5.872857661	5.617258103	6.002294406	5.956824243	5.786863614	5.077650441	5.105577278	5.533475108	5.287568501	4.727522875	4.698002315	5.992544853	5.498461085	6.060179735	6.305187904	5.593795445	5.605429597	5.847872933	5.646444016	5.092264698	5.935070943	5.743506732	5.43388402	5.467247496	5.103310144	5.439701231	5.977344425	5.576073856	6.001136338	5.556533904	5.26949269	5.416367989	5.929184016	5.395698867	6.313743867
Creatine	12.63009325	12.56000663	12.45008213	12.27043935	12.45445041	12.24660112	12.425326	12.55747668	12.5417794	12.11500164	12.26581543	12.56291009	12.59100696	12.42807069	12.6565769	12.42143914	12.54326044	12.24595905	12.23247254	12.30753825	12.57021613	12.27803046	12.58836291	12.29129291	12.52426313	12.41612504	12.41224399	12.58174658	12.33105278	12.389089	12.55979488	12.20885036	12.38027657	12.5629379	12.3146646	12.35951749	12.27527967	12.18506102
Creatine.1	12.1141684	12.04946619	11.93981863	11.70796105	11.9185388	11.73522767	11.89626996	12.024801	12.00063266	11.56087797	11.72303688	12.02898041	12.01595432	11.89873326	12.11594785	11.85167891	12.01092708	11.74092885	11.7291042	11.80960627	12.05619621	11.75957102	12.0645394	11.83754136	12.01723091	11.94238958	11.90059313	12.08389312	11.82020193	11.89717774	12.02706103	11.76353635	11.86141752	12.03623693	11.81109092	11.85556438	11.7980631	11.70855881
Taurine	12.38908677	12.2923207	12.25411651	12.07671004	12.28364355	12.06156785	12.30674833	12.46081304	12.29843061	12.07518176	12.06578349	12.40254222	12.29895879	12.17171912	12.36747571	12.12077243	12.38056901	12.18604402	12.09593955	12.11873475	12.39523666	12.10397082	12.3626319	12.11630985	12.40008539	12.1902786	12.13161346	12.22893164	12.18927929	12.20611363	12.27811655	12.02940482	12.15668754	12.38302735	12.21802774	12.23139031	12.13886537	12.0340919
Taurine.1	12.35838779	12.27584483	12.22406455	11.97763372	12.26070162	12.03587621	12.2567412	12.41246066	12.27940735	12.00605618	12.03608914	12.38028317	12.24617085	12.11762378	12.33040001	12.03105686	12.36239798	12.15844193	12.07069654	12.10148628	12.39120023	12.08903375	12.32631516	12.11485876	12.39522945	12.16881609	12.11249678	12.22179583	12.15765845	12.19524243	12.2506711	12.0354136	12.1383805	12.37644091	12.21384584	12.19532127	12.14905098	12.02755196
Carnitine	8.567714606	8.531091926	8.532693206	8.236832598	8.391060319	8.454161962	8.634365825	8.367351801	8.481850004	7.987944035	8.351282977	8.553284083	8.666430434	8.21357532	8.676784131	8.339405387	8.679084382	8.389918767	8.660029396	8.319515837	8.938985909	8.653035267	8.905277007	8.677870374	8.913891154	8.521916798	8.623410262	8.97645193	8.49263166	8.728916679	9.098793923	8.680047847	8.466621217	8.842601768	8.689644318	8.929677413	8.322286145	8.802470793
sn-glycero-3-phosphocholine	7.139606122	7.255467809	6.944139553	6.751643781	7.121149588	6.842337891	7.402906467	7.123464921	6.97842405	6.86975986	7.226681372	7.221938665	6.931461792	6.599784467	7.448454088	7.076999388	7.073077793	6.780761529	6.533573209	6.618059237	7.281353291	6.699721157	7.563147962	6.584885098	7.062836367	6.560883455	6.821244643	7.415199802	6.74774559	7.076234601	7.730106142	6.872027246	6.800512725	7.220623073	6.533550015	7.447164121	6.417954131	6.892671502
Choline	7.502369702	7.823684096	7.367283366	7.989785698	8.046351121	7.490110818	8.043443337	8.530025501	7.868589079	8.346306416	7.631048768	7.93602971	8.147222962	7.309336689	8.462766066	8.577558295	7.765530725	7.870241002	7.492863481	7.13034519	8.139380474	7.771856326	7.876785306	7.487734456	7.872987466	7.146678993	7.815238329	8.054722859	7.196988305	7.76756614	8.264792357	7.450895631	7.550375135	8.17649719	7.653912953	7.884949641	7.230012071	7.432700905
Glycine	8.310781561	8.359114698	9.205060724	7.878510069	8.293082965	8.791788051	7.966632861	8.582214672	8.301164572	8.068397276	7.975335099	9.02488321	8.35433552	8.63281661	7.51463142	8.291091562	9.085512891	8.799001362	8.036468292	9.074471789	8.317309996	7.960317659	8.132519494	8.672653262	8.263554745	9.10781597	8.896818533	8.348268613	8.986449725	8.07378255	8.200162199	8.819688623	8.238180025	8.195043993	8.57484315	8.160715046	9.116211627	8.694474958
Guanidinoacetic acid	8.47455785	8.653964914	8.304565448	8.054700452	8.547265663	8.117650768	8.657785283	8.291585698	8.389675564	7.917831611	8.482909015	8.583551855	8.721613329	7.854437167	8.655423643	8.472519966	8.380646347	8.105424044	7.890384183	8.163203861	8.400380458	8.075516566	8.764462035	8.177432648	8.287024251	8.185521606	8.376609829	8.658572665	8.203803822	8.267955335	8.775864439	8.195650095	7.985147818	8.387635612	8.039756211	8.626246507	8.250532683	8.226873052
AMP	9.602961209	9.468733515	9.580694346	9.28156846	9.571862005	9.506315925	9.707775654	9.667453001	9.577754428	9.241636318	9.392168802	9.616110055	9.398022834	9.473080375	9.828867726	9.325767364	9.63386912	9.506687173	9.45320444	9.575788314	9.654047882	9.446675018	9.708362189	9.743091321	9.714493583	9.699337661	9.605069074	9.762635895	9.472132814	9.665429047	9.627800904	9.717831553	9.541242844	9.634048248	9.64502608	9.667767191	9.639358582	9.66063358
Lactic acid.1	11.38366249	11.1716145	11.26979177	9.847944591	10.57946622	10.74297513	10.04021788	9.542458455	10.84311944	9.666519071	10.12975211	10.78203239	11.20633666	10.65128356	8.533519595	10.30752847	11.23913432	10.85616715	10.98264079	11.26766824	11.25113653	10.89076179	11.06380659	11.06336371	11.16102424	11.13399734	11.12320499	11.41271239	10.92713499	11.05880651	11.13594706	11.01918075	10.76296143	11.13484012	10.94614715	11.27017147	11.03923783	11.10534676
AMP.1	8.795585404	8.66947378	8.83871377	8.370175022	8.873010458	8.741306163	9.021398738	8.863129448	8.63443645	8.258892419	8.669358751	8.581510234	-1.969211786	8.561452253	9.159310754	8.368595128	8.936615215	9.029708743	8.635678946	8.731181885	8.854445574	8.732465644	8.880158202	8.920131481	8.951758196	8.668386172	8.631859027	-2.011914306	8.699623769	9.047350842	8.796986818	8.922886864	8.558502689	8.722935754	8.594028359	9.041679691	8.70335579	9.189744531
AMP.2	8.427131286	8.254961534	8.46444105	7.785036277	8.678032927	8.504008362	8.89236476	8.457303018	8.123235518	7.647847476	8.423915277	7.955617691	-1.969211786	7.89242125	8.888157536	7.693268559	8.649653613	8.999127423	8.209309113	8.394851756	8.663871312	8.480309603	8.477955857	8.804605077	8.5863761	8.229714892	8.100506125	-2.011914306	8.1528563	8.768975433	8.473258628	8.861792946	7.852775603	8.328692763	8.162259376	9.054171878	8.24652639	9.221991183
AMP.3	8.840979534	8.710417142	8.899856544	8.691653253	8.864524871	8.703601898	8.976497949	9.041670203	9.065155519	8.823188753	8.79166711	9.089136568	-1.969211786	8.855679906	9.057052915	8.790106663	8.884751572	8.528142034	8.757186915	8.842292986	8.933869764	8.694858217	9.031010073	8.71670714	9.013624767	8.964200831	8.922455908	-2.011914306	8.952622922	8.7994349	9.031240443	8.689054297	9.092246025	9.008156394	8.941428568	8.69435956	8.836594225	8.577651999
Histamine	6.37169972	6.453914335	6.116429223	5.833378953	6.595484044	5.689137807	6.705029782	6.475207038	6.40554844	6.120955876	6.706348241	6.689086586	6.755696458	5.850133409	6.652588531	6.389980397	6.158526325	4.975362817	5.25577736	5.454918773	6.369142667	5.817845923	6.993540096	5.244551579	5.974939613	5.618007238	6.224130798	6.587805903	6.002095618	6.056927762	6.928548758	5.290089466	6.211901888	6.303788426	5.790259055	6.413314844	5.651987634	5.059439302
Histidine	6.137072234	6.244667548	6.049667645	5.932805806	5.76339389	5.644235405	6.253555276	6.121875962	6.4380064	6.378837559	6.071680444	6.443403747	6.816838869	5.97444223	6.397879378	6.397823873	6.216575815	5.485364396	5.460969221	5.364932845	6.508363404	6.05684762	6.960750104	4.966581244	6.566412636	5.743444822	5.929652654	6.784609151	5.927405834	6.10038589	7.157792505	5.768906988	5.942780557	6.643096295	5.836659004	6.606496757	5.351356972	5.412639534
Phenylpropionic acid structure	7.637204207	7.692456169	7.586756213	7.806805596	7.680102689	7.53253028	7.672131097	7.771170831	7.866333566	7.827154248	7.73840211	7.937403097	7.96310397	7.693838314	7.717521609	7.783221862	7.557352882	7.369270382	7.657371992	7.749902814	7.655729844	7.486068766	7.685781737	7.436961772	7.597812613	7.710656113	7.661352831	7.677512247	7.755928762	7.653784246	7.715164918	7.52983617	7.954082855	7.824933884	7.772233362	7.417362127	7.738311156	7.315906073
Histamine.1	6.111728221	6.262284203	6.023305341	5.741329202	6.195984301	5.518344581	6.313622603	6.085416054	6.462626043	6.003053272	5.99134856	6.526004458	6.491903439	5.962870374	6.493952474	6.227165731	6.1053163	5.38045754	5.552586928	5.584312159	6.609643604	6.098499606	7.021987834	4.807033563	6.41858339	5.662579642	5.929632733	6.668254459	6.058036568	6.386708104	7.209004181	6.043828849	5.956811809	6.610445785	5.850798693	6.716239565	5.553910666	5.837848026
Histidine.1	6.447893093	6.514824541	6.217209974	6.025136447	6.58968213	6.016467308	6.762714057	6.350004318	6.646773307	5.954036584	6.68330845	6.866187187	6.994416985	6.230972668	6.70662013	6.549787162	6.234364443	5.173277092	5.43675116	5.686856212	6.471833621	5.607022026	7.093116007	5.29796961	6.270536795	6.138402847	6.311447925	6.858866296	6.17245091	6.094729652	7.052129351	5.925871863	6.273838339	6.465632154	6.163145463	6.493565848	5.983426093	5.617413025
AMP.4	8.865585745	8.724299353	8.910389876	8.712003613	8.85220823	8.795752566	9.004630344	9.053446651	8.973635548	8.708690039	8.763760426	8.994223677	8.944232142	8.825519398	9.072266791	8.69454103	8.927430673	8.644219764	8.744698705	8.826010771	8.914472037	8.732793316	9.017138627	8.780050278	8.981182783	8.945062725	8.912613412	8.932675447	8.860401818	8.830683025	8.975401204	8.734483369	8.952927918	8.965765129	8.908117393	8.76452384	8.795488776	8.697647613
AMP.5	8.685255127	8.567855884	8.725651787	8.51591967	8.705400551	8.611265883	8.846202516	8.835684341	8.829532227	8.535129124	8.591568745	8.858518885	8.771581993	8.650642659	8.896150087	8.522400868	8.780509146	8.51164567	8.570939727	8.640217635	8.770493556	8.539613234	8.830905343	8.59341934	8.838956903	8.769930235	8.726142555	8.769929136	8.734354109	8.68290523	8.801948913	8.591218519	8.844562346	8.805113211	8.725858605	8.618207689	8.630820977	8.539898203
Fumaric acid	4.580908957	4.039428665	3.825041149	3.687715586	4.342582892	3.816271201	3.045752849	4.31780693	4.532173295	4.242291806	3.774034502	5.092057101	5.29755764	4.264073914	3.161736182	4.494834925	3.496804593	-15.47453077	4.074350274	3.728339751	4.317451995	3.042083308	4.021016027	3.65144128	4.606872101	4.723605829	4.168967109	4.205996783	4.364200475	3.427293272	2.945471009	3.112226478	4.702764802	3.601985016	4.315962408	-12.868557	4.281328428	-0.703505783
Glucose	6.252987969	5.774056143	6.005770951	5.72003446	5.237140325	4.933902343	-2.050958772	-1.836258433	6.443481837	6.001518213	5.009220796	6.750390151	7.260268208	6.437017663	-15.82136475	5.744287541	5.819032951	-16.54273432	5.499206503	6.273833354	5.976360015	5.542491572	6.285327549	5.763491231	5.67857212	6.950278366	6.521075745	6.151779637	6.287528813	5.18926902	6.486706524	5.857878628	6.658278545	6.488671987	6.562467921	4.320052164	6.309511948	-17.16797614
beta-hydroxybutyric acid	6.94447617	7.77194782	7.135534492	6.674406536	6.896077258	6.594217808	7.009008163	6.92455211	6.597269943	6.414243955	7.732635603	7.773414197	6.50700681	6.345979699	6.417724799	6.581950476	7.070330006	6.842233098	6.661949318	6.954040859	6.629747401	6.547686277	7.513584354	7.157467929	7.456184835	7.164225052	7.452638327	7.23703704	6.992699455	6.904384774	6.861800929	6.619097708	7.362079698	6.671495382	6.398498512	6.88172315	8.013536079	6.897230002
Valine.1	6.267875563	6.341176656	6.228335428	6.620170044	6.389393351	6.139779645	6.499619534	7.028317953	6.077712295	6.747629603	5.608180592	6.725817308	5.923949653	5.86345075	6.787457298	6.972367881	6.282263938	6.92537722	6.36318652	6.2847385	6.654049411	6.539580136	6.725721883	6.441506803	6.647954283	6.381454264	6.452758396	6.590563427	6.338699523	6.832165646	6.555565741	6.456827675	6.434369561	6.496875298	6.544508113	6.587393036	6.198838698	6.641883581
Lysine	7.321682423	7.362489941	7.222151553	8.111437927	7.968582628	7.34845507	7.702444296	7.697540162	7.970434068	7.5568003	7.236484747	7.304331466	8.525984971	7.512678092	8.217481258	8.444128013	7.926866362	7.760685547	7.378067237	7.215777003	7.463369889	7.478425414	7.373182059	7.686515871	7.517368361	7.300042034	7.74406182	7.493723889	7.388423475	7.711180514	7.425028331	7.39213571	7.360939334	7.3848482	7.488727574	7.409651396	7.461808746	7.597316034
Dimethyl sulfone	7.133911523	7.192590638	7.326098205	7.232538672	7.080259233	7.100864402	7.283587883	7.454380419	7.248183254	6.960085694	7.08850358	7.148656693	7.209427874	7.237799904	7.194226364	7.345731715	7.397295881	7.202780189	6.886574573	6.992534984	7.257694721	6.869259769	7.211944329	6.583565981	7.281490159	6.73859693	7.150530561	7.135239421	7.037837016	7.051232347	7.480812618	6.601250861	6.811504931	7.023142867	6.584526546	6.867886792	6.751366544	6.821792854
Succinic acid	6.283553482	6.267192385	6.153197907	5.58107183	5.686597527	5.748620512	5.880246396	5.851008555	5.759547169	5.729857954	5.97893251	6.027302378	5.978307072	6.047664877	5.687216514	5.909183745	6.366485634	6.586179711	5.750660194	6.151738186	6.48263562	6.090637647	6.065357077	6.735180124	6.961689344	6.828517985	6.552572647	6.695485154	6.200153991	7.063748019	6.565165141	6.885873451	6.240992683	6.724172852	6.914769569	6.245434479	7.227307966	6.661267593
NMR_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	PubChem ID
Valine	6287
Methylmalonic acid	487
Lactic acid	19789253
Alanine	5950
Acetic acid	176
Pyruvic acid	1060
Glutamine	5961
Trimethylamine	1146
Creatine	586
Creatine.1	586
Taurine	1123
Taurine.1	1123
Carnitine	10917
sn-glycero-3-phosphocholine	657272
Choline	305
Glycine	5257127
Guanidinoacetic acid	3946848
AMP	6083
Lactic acid.1	19789253
AMP.1	6083
AMP.2	6083
AMP.3	6083
Histamine	774
Histidine	6274
Phenylpropionic acid structure
Histamine.1	774
Histidine.1	6274
AMP.4	6083
AMP.5	6083
Fumaric acid	21883788
Glucose	5793
beta-hydroxybutyric acid	441
Valine.1	6287
Lysine	5962
Dimethyl sulfone	6213
Succinic acid	1110
METABOLITES_END
#END