#METABOLOMICS WORKBENCH cmartias_20210927_003525_mwtab.txt DATATRACK_ID:2866 STUDY_ID:ST001972 ANALYSIS_ID:AN003217 PROJECT_ID:000000
VERSION             	1
CREATED_ON             	October 25, 2021, 12:03 pm
#PROJECT
PR:PROJECT_TITLE                 	Analytical methodology for a metabolome atlas of goat’s plas-ma, milk and
PR:PROJECT_TITLE                 	feces using 1H-NMR and UHPLC-HRMS
PR:PROJECT_SUMMARY               	Metabolomics has been increasingly used in animal and food sciences. Animal
PR:PROJECT_SUMMARY               	health is one of the most important factors that can also alter animal integrity
PR:PROJECT_SUMMARY               	and welfare. Some studies have already investigated the link between health and
PR:PROJECT_SUMMARY               	metabolic profile of dairy animals. These studies in metabolomics often consider
PR:PROJECT_SUMMARY               	a single type of sample using a single analytical platform (Nuclear Magnetic
PR:PROJECT_SUMMARY               	Resonance or Mass Spectrometry). Only few studies with multi-platform approaches
PR:PROJECT_SUMMARY               	are also used with a single or a multi type of sample, but they mainly consider
PR:PROJECT_SUMMARY               	dairy cows metabolome although dairy goats present similar diseases, that it
PR:PROJECT_SUMMARY               	could be interesting to detect early to preserve animal health and milk
PR:PROJECT_SUMMARY               	production. This study aims to create a metabolic atlas of goat plasma, milk,
PR:PROJECT_SUMMARY               	and feces, based on healthy animals. Our study describes a Standard Operating
PR:PROJECT_SUMMARY               	Procedure for three goat matrices: blood plasma, milk, and feces using multiple
PR:PROJECT_SUMMARY               	platforms (NMR (1H), UHPLC (RP)-MS and UHPLC (HILIC)-MS) that follows a unique
PR:PROJECT_SUMMARY               	sample preparation procedure for each sample type to be analyzed on
PR:PROJECT_SUMMARY               	multi-platforms basis. Our method was evaluated for its robustness and allowed a
PR:PROJECT_SUMMARY               	better characterization of goat metabolic profile in healthy conditions.
PR:INSTITUTE                     	INSERM
PR:DEPARTMENT                    	INSERM
PR:LAST_NAME                     	Martias
PR:FIRST_NAME                    	Cecile
PR:ADDRESS                       	10 Boulevard tonnelé, Indre et Loire, 37000, France
PR:EMAIL                         	cecile.martias@univ-tours.fr
PR:PHONE                         	0247366351
#STUDY
ST:STUDY_TITLE                   	Analytical methodology for a metabolome atlas of goat’s plasma, milk and feces
ST:STUDY_TITLE                   	using 1H-NMR and UHPLC-HRMS:NMR/feces
ST:STUDY_SUMMARY                 	Metabolomics has been increasingly used in animal and food sciences. Animal
ST:STUDY_SUMMARY                 	health is one of the most important factors that can also alter animal integrity
ST:STUDY_SUMMARY                 	and welfare. Some studies have already investigated the link between health and
ST:STUDY_SUMMARY                 	metabolic profile of dairy animals. These studies in metabolomics often consider
ST:STUDY_SUMMARY                 	a single type of sample using a single analytical platform (Nuclear Magnetic
ST:STUDY_SUMMARY                 	Resonance or Mass Spectrometry). Only few studies with multi-platform approaches
ST:STUDY_SUMMARY                 	are also used with a single or a multi type of sample, but they mainly consider
ST:STUDY_SUMMARY                 	dairy cows metabolome although dairy goats present similar diseases, that it
ST:STUDY_SUMMARY                 	could be interesting to detect early to preserve animal health and milk
ST:STUDY_SUMMARY                 	production. This study aims to create a metabolic atlas of goat plasma, milk,
ST:STUDY_SUMMARY                 	and feces, based on healthy animals. Our study describes a Standard Operating
ST:STUDY_SUMMARY                 	Procedure for three goat matrices: blood plasma, milk, and feces using multiple
ST:STUDY_SUMMARY                 	platforms (NMR (1H), UHPLC (RP)-MS and UHPLC (HILIC)-MS) that follows a unique
ST:STUDY_SUMMARY                 	sample preparation procedure for each sample type to be analyzed on
ST:STUDY_SUMMARY                 	multi-platforms basis. Our method was evaluated for its robustness and allowed a
ST:STUDY_SUMMARY                 	better characterization of goat metabolic profile in healthy conditions.
ST:INSTITUTE                     	INSERM
ST:DEPARTMENT                    	INSERM
ST:LAST_NAME                     	Martias
ST:FIRST_NAME                    	Cecile
ST:ADDRESS                       	10 Boulevard tonnelé, Indre et Loire, 37000, France
ST:EMAIL                         	cecile.martias@univ-tours.fr
ST:PHONE                         	0247366351
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Goat
SU:TAXONOMY_ID                   	9925
#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           	-	Phenomet_C18_POS_F-P1-N1	Protcole:P1	RAW_FILE_NAME=Phenomet_C18_POS_F-P1-N1
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P1-N10	Protcole:P1	RAW_FILE_NAME=Phenomet_C18_POS_F-P1-N10
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P1-N2	Protcole:P1	RAW_FILE_NAME=Phenomet_C18_POS_F-P1-N2
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P1-N3	Protcole:P1	RAW_FILE_NAME=Phenomet_C18_POS_F-P1-N3
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P1-N4	Protcole:P1	RAW_FILE_NAME=Phenomet_C18_POS_F-P1-N4
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P1-N5	Protcole:P1	RAW_FILE_NAME=Phenomet_C18_POS_F-P1-N5
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P1-N6	Protcole:P1	RAW_FILE_NAME=Phenomet_C18_POS_F-P1-N6
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P1-N7	Protcole:P1	RAW_FILE_NAME=Phenomet_C18_POS_F-P1-N7
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P1-N8	Protcole:P1	RAW_FILE_NAME=Phenomet_C18_POS_F-P1-N8
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P1-N9	Protcole:P1	RAW_FILE_NAME=Phenomet_C18_POS_F-P1-N9
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P2-N1	Protcole:P2	RAW_FILE_NAME=Phenomet_C18_POS_F-P2-N1
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P2-N10	Protcole:P2	RAW_FILE_NAME=Phenomet_C18_POS_F-P2-N10
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P2-N2	Protcole:P2	RAW_FILE_NAME=Phenomet_C18_POS_F-P2-N2
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P2-N3	Protcole:P2	RAW_FILE_NAME=Phenomet_C18_POS_F-P2-N3
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P2-N4	Protcole:P2	RAW_FILE_NAME=Phenomet_C18_POS_F-P2-N4
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P2-N5	Protcole:P2	RAW_FILE_NAME=Phenomet_C18_POS_F-P2-N5
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P2-N6	Protcole:P2	RAW_FILE_NAME=Phenomet_C18_POS_F-P2-N6
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P2-N7	Protcole:P2	RAW_FILE_NAME=Phenomet_C18_POS_F-P2-N7
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P2-N8	Protcole:P2	RAW_FILE_NAME=Phenomet_C18_POS_F-P2-N8
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P2-N9	Protcole:P2	RAW_FILE_NAME=Phenomet_C18_POS_F-P2-N9
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P4-N1	Protcole:P4	RAW_FILE_NAME=Phenomet_C18_POS_F-P4-N1
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P4-N10	Protcole:P4	RAW_FILE_NAME=Phenomet_C18_POS_F-P4-N10
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P4-N2	Protcole:P4	RAW_FILE_NAME=Phenomet_C18_POS_F-P4-N2
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P4-N3	Protcole:P4	RAW_FILE_NAME=Phenomet_C18_POS_F-P4-N3
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P4-N4	Protcole:P4	RAW_FILE_NAME=Phenomet_C18_POS_F-P4-N4
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P4-N5	Protcole:P4	RAW_FILE_NAME=Phenomet_C18_POS_F-P4-N5
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P4-N6	Protcole:P4	RAW_FILE_NAME=Phenomet_C18_POS_F-P4-N6
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P4-N7	Protcole:P4	RAW_FILE_NAME=Phenomet_C18_POS_F-P4-N7
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P4-N8	Protcole:P4	RAW_FILE_NAME=Phenomet_C18_POS_F-P4-N8
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P4-N9	Protcole:P4	RAW_FILE_NAME=Phenomet_C18_POS_F-P4-N9
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P5-N1	Protcole:P5	RAW_FILE_NAME=Phenomet_C18_POS_F-P5-N1
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P5-N10	Protcole:P5	RAW_FILE_NAME=Phenomet_C18_POS_F-P5-N10
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P5-N2	Protcole:P5	RAW_FILE_NAME=Phenomet_C18_POS_F-P5-N2
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P5-N3	Protcole:P5	RAW_FILE_NAME=Phenomet_C18_POS_F-P5-N3
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P5-N4	Protcole:P5	RAW_FILE_NAME=Phenomet_C18_POS_F-P5-N4
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P5-N5	Protcole:P5	RAW_FILE_NAME=Phenomet_C18_POS_F-P5-N5
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P5-N6	Protcole:P5	RAW_FILE_NAME=Phenomet_C18_POS_F-P5-N6
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P5-N7	Protcole:P5	RAW_FILE_NAME=Phenomet_C18_POS_F-P5-N7
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P5-N8	Protcole:P5	RAW_FILE_NAME=Phenomet_C18_POS_F-P5-N8
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P5-N9	Protcole:P5	RAW_FILE_NAME=Phenomet_C18_POS_F-P5-N9
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P6-N1	Protcole:P6	RAW_FILE_NAME=Phenomet_C18_POS_F-P6-N1
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P6-N10	Protcole:P6	RAW_FILE_NAME=Phenomet_C18_POS_F-P6-N10
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P6-N2	Protcole:P6	RAW_FILE_NAME=Phenomet_C18_POS_F-P6-N2
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P6-N3	Protcole:P6	RAW_FILE_NAME=Phenomet_C18_POS_F-P6-N3
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P6-N4	Protcole:P6	RAW_FILE_NAME=Phenomet_C18_POS_F-P6-N4
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P6-N5	Protcole:P6	RAW_FILE_NAME=Phenomet_C18_POS_F-P6-N5
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P6-N6	Protcole:P6	RAW_FILE_NAME=Phenomet_C18_POS_F-P6-N6
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P6-N7	Protcole:P6	RAW_FILE_NAME=Phenomet_C18_POS_F-P6-N7
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P6-N8	Protcole:P6	RAW_FILE_NAME=Phenomet_C18_POS_F-P6-N8
SUBJECT_SAMPLE_FACTORS           	-	Phenomet_C18_POS_F-P6-N9	Protcole:P6	RAW_FILE_NAME=Phenomet_C18_POS_F-P6-N9
#COLLECTION
CO:COLLECTION_SUMMARY            	Development method for the best sample preparation for goat feces
CO:SAMPLE_TYPE                   	Feces
#TREATMENT
TR:TREATMENT_SUMMARY             	5 sample preparation were tested : P1 : H2O:MEOH:CHCL3 1:1:1 , P2: ACN:H2O 1:1,
TR:TREATMENT_SUMMARY             	P4: MeOH:H2O 1:1, MeOH:H2O:ACN 1:1:1
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	-
#ANALYSIS
AN:ANALYSIS_TYPE                 	NMR
#NMR
NM:INSTRUMENT_NAME               	Avance III HD 600 MHz
NM:INSTRUMENT_TYPE               	FT-NMR
NM:NMR_EXPERIMENT_TYPE           	1D-1H
NM:SPECTROMETER_FREQUENCY        	600MHz
#NMR_METABOLITE_DATA
NMR_METABOLITE_DATA:UNITS	SI
NMR_METABOLITE_DATA_START
Samples	Phenomet_C18_POS_F-P1-N1	Phenomet_C18_POS_F-P1-N10	Phenomet_C18_POS_F-P1-N2	Phenomet_C18_POS_F-P1-N3	Phenomet_C18_POS_F-P1-N4	Phenomet_C18_POS_F-P1-N5	Phenomet_C18_POS_F-P1-N6	Phenomet_C18_POS_F-P1-N7	Phenomet_C18_POS_F-P1-N8	Phenomet_C18_POS_F-P1-N9	Phenomet_C18_POS_F-P2-N1	Phenomet_C18_POS_F-P2-N10	Phenomet_C18_POS_F-P2-N2	Phenomet_C18_POS_F-P2-N3	Phenomet_C18_POS_F-P2-N4	Phenomet_C18_POS_F-P2-N5	Phenomet_C18_POS_F-P2-N6	Phenomet_C18_POS_F-P2-N7	Phenomet_C18_POS_F-P2-N8	Phenomet_C18_POS_F-P2-N9	Phenomet_C18_POS_F-P4-N1	Phenomet_C18_POS_F-P4-N10	Phenomet_C18_POS_F-P4-N2	Phenomet_C18_POS_F-P4-N3	Phenomet_C18_POS_F-P4-N4	Phenomet_C18_POS_F-P4-N5	Phenomet_C18_POS_F-P4-N6	Phenomet_C18_POS_F-P4-N7	Phenomet_C18_POS_F-P4-N8	Phenomet_C18_POS_F-P4-N9	Phenomet_C18_POS_F-P5-N1	Phenomet_C18_POS_F-P5-N10	Phenomet_C18_POS_F-P5-N2	Phenomet_C18_POS_F-P5-N3	Phenomet_C18_POS_F-P5-N4	Phenomet_C18_POS_F-P5-N5	Phenomet_C18_POS_F-P5-N6	Phenomet_C18_POS_F-P5-N7	Phenomet_C18_POS_F-P5-N8	Phenomet_C18_POS_F-P5-N9	Phenomet_C18_POS_F-P6-N1	Phenomet_C18_POS_F-P6-N10	Phenomet_C18_POS_F-P6-N2	Phenomet_C18_POS_F-P6-N3	Phenomet_C18_POS_F-P6-N4	Phenomet_C18_POS_F-P6-N5	Phenomet_C18_POS_F-P6-N6	Phenomet_C18_POS_F-P6-N7	Phenomet_C18_POS_F-P6-N8	Phenomet_C18_POS_F-P6-N9
Factors	Protcole:P1	Protcole:P1	Protcole:P1	Protcole:P1	Protcole:P1	Protcole:P1	Protcole:P1	Protcole:P1	Protcole:P1	Protcole:P1	Protcole:P2	Protcole:P2	Protcole:P2	Protcole:P2	Protcole:P2	Protcole:P2	Protcole:P2	Protcole:P2	Protcole:P2	Protcole:P2	Protcole:P4	Protcole:P4	Protcole:P4	Protcole:P4	Protcole:P4	Protcole:P4	Protcole:P4	Protcole:P4	Protcole:P4	Protcole:P4	Protcole:P5	Protcole:P5	Protcole:P5	Protcole:P5	Protcole:P5	Protcole:P5	Protcole:P5	Protcole:P5	Protcole:P5	Protcole:P5	Protcole:P6	Protcole:P6	Protcole:P6	Protcole:P6	Protcole:P6	Protcole:P6	Protcole:P6	Protcole:P6	Protcole:P6	Protcole:P6
Beta-Alanine	024404832	039131215	02930534	030671196	028280705	020976477	028797856	026784302	025504431	024349071	015944694	017555592	015136704	016931198	015826478	010823735	016688525	019281713	015660876	015920974	031157609	035656421	028622499	030679447	029524628	025015267	033184219	031299193	027046155	037705469	018873417	018491751	018362834	022737013	01762743	019069923	022852702	021120278	019989884	020190079	028370649	019887947	032257646	032135593	026070571	025263206	023566137	027321525	025388229	02384499
Betaine	036619476	038218745	033312228	039969873	032877881	020598943	025555892	024304467	023288542	022109623	01977786	01674272	017250847	018969861	025666452	016438968	021614907	020067825	023206272	02121693	030011837	038537582	025483399	028723362	032780482	028982387	029968804	030735894	028482725	038186576	019986801	018799507	022164742	019657236	01959574	019320332	020867339	019563426	020866933	026386349	024848963	018302027	024863401	024184653	022919639	022436072	023334757	024144157	023850175	020409753
Butyric acid	025060098	036516953	032511186	036889029	030427527	029444147	034866399	03063679	032229764	029928397	05157208	052557831	047432516	049381321	052849029	039077432	053163382	053208698	049964066	052758434	036095933	041853408	036418209	054519084	035889239	033513675	043056623	036407745	043146185	049305514	026343771	025120617	023506765	027300412	026331575	026702191	02460759	028192957	028748748	027231475	033860423	028197833	0342525	031672242	030739378	031829649	030514449	033823327	029586878	029176783
Choline	00927232	009834523	007734465	010125105	007859703	004909845	006285523	005895293	005549913	005135681	0070875	006142442	005766648	00675271	008474764	005795846	008916619	00772703	009421011	006277456	007773799	010396915	007579862	007859556	008025966	008345685	008257596	008648524	007810338	010419012	003781316	003416349	004485052	003634245	003209427	003377226	004129303	003617429	003698948	005367395	005256123	003842066	005576655	006032661	005515453	004680143	00486207	004772759	004824691	004546837
Glycine	01528825	024909055	020089182	023149642	020459683	016248363	018425886	019618547	017443991	016717561	017204956	014955089	014994176	017653567	019319333	013286153	019122788	019846187	019735507	018230713	021626769	026250007	020148654	021645254	023092425	021223048	02278281	023192153	021337003	027621552	010564818	010572115	011102316	012495415	009996995	01083243	012227494	01117905	011593042	013039599	017270548	013306469	019112185	019276759	017035785	01518649	01595085	016699934	015710323	014833062
L-Acetylcarnitine	014015116	007594916	005948868	008358255	006326411	00286688	003658475	003358735	003263908	003005915	004067721	003054026	003003368	003275685	004618463	003005998	003816111	003634726	004564237	003075837	003685536	007040678	003330983	003351379	004590096	004279545	003667955	003967477	00390629	004932453	002425294	001649425	003270618	001806356	001445679	001692628	002283135	001599255	002073927	003924503	002687986	002123961	003080408	002859115	003047996	00229309	002755543	002608334	002588284	002285912
L-Aspartic acid	067037574	03766772	03264457	035416519	033522105	012316991	015210004	014512538	012905044	01318959	019745064	016261287	014806861	019704845	022890428	014120882	023464425	025269804	026809571	020513296	015987862	037606889	017103234	01327663	020706161	021300507	016744519	016943154	014064922	018989095	009723051	005732574	014681906	004505504	003980423	005439303	004961242	003087612	004133634	017423647	014804231	009882713	014592598	012481656	009306678	011978923	007625586	011136501	010696101	010710678
L-Lactic acid	069669335	071445217	056229741	056744336	056002333	048553834	054792225	056313066	047369683	049535299	051560912	048584147	045566993	058228742	056634038	038792867	065632721	058511582	055762492	061843736	062606687	069533816	057909209	061868187	058294304	0586323	064358701	064670687	058171	074904649	02669356	029172563	026720486	026762837	026518895	02982986	025207532	027441712	028800012	032751777	052686473	036707674	04700567	044035549	035454852	043347789	035411387	044815263	040752763	04038281
L-Lysine	01430426	010867392	008753913	010448515	009217254	004333325	004789541	005194734	004535525	004380676	004514932	003743543	003634887	004776464	004851832	003384119	005446682	00587857	006075525	005479343	005781487	011380776	005671746	005643889	007271229	006889545	006158658	006506954	005658051	007411066	002849062	001804813	004048842	002178996	001612947	001898474	002321366	0017044	001884396	004808875	004079743	002968398	00435519	00423784	003280304	003415661	003303176	00358868	003221753	003110851
L-Phenylalanine	013194912	015429149	012499009	009768769	011801072	012944351	014773658	014967086	013211191	013896912	017396532	016113708	015772503	021429746	018147329	011685625	022240709	024023059	019972613	024198304	017946367	017161238	01717131	017989237	017886145	017158407	018891477	019121587	016789033	020707574	011173379	010585473	008869196	011548619	00980048	010212063	010586005	01101576	009960911	010007624	017130967	01184208	016096086	015998296	010815085	013994018	011617772	015249783	013321373	013612485
L-Threonine	045309739	044056065	037614753	042938718	037967987	029889348	033568511	033908415	030264113	030479515	029086391	024998012	023531982	028617506	031572658	022221215	030197158	029618416	03298923	02808891	037330181	044449463	033549441	03692888	039989446	037805309	038352792	040929591	038271887	04843562	019372729	018955924	021372832	020543506	018106875	019058758	022044773	019802033	021653861	023920247	029827423	022885726	031297747	030592544	029535467	026108791	02722617	028480516	026143969	025186733
L-Tyrosine	019677337	022499548	019287849	019799029	019169751	019013028	021046668	021531868	019701209	019355727	022719176	019720866	019062439	023181478	02393791	016344814	024113122	025477072	02524488	024618228	023444552	023680087	021750304	023772202	023806489	022962253	024684258	025459602	023148172	029683549	012741057	013324751	011984027	014917663	012939962	013278141	014629104	014505585	01445051	01334745	021527691	016050529	021921284	021523768	018744108	017984156	017637833	020088725	018421307	017735003
L-Valine	064543076	070532962	060974009	068700177	060790699	049532481	055363042	056459469	050517457	050541002	050031225	042455757	040786353	048716546	053525207	037549001	051395853	051117322	055908308	049932725	062458098	073347718	056943908	062496836	066854696	0627412	064070271	067891402	063121832	080712152	033809394	033104558	036080017	036469676	031887633	033472273	038048734	034939249	037481888	040839277	051138473	038617385	054018512	051918305	049893828	044627635	046326832	048649501	044347725	0431103
Ortho-Hydroxyphenylacetic acid	016178683	018534405	015493006	017224377	015513616	015962035	018604745	017899602	016828489	01597552	020170904	018003992	017564763	020070303	021513288	015206327	021670917	020596394	021410475	021008161	01851642	017390686	016700343	021153941	01805683	01760549	019246472	020025303	019996512	02340436	011000309	010775723	009467033	012081279	010926536	011560503	011618128	012025109	012323654	01128504	017208258	012948791	017478142	016264961	01512852	014783058	015112477	016150357	014453138	01443539
Phosphorylcholine	012427422	009430029	007704296	009912184	007812976	004284511	005004337	005164346	004433459	004267692	005629551	005069983	004589483	005519678	006059146	004502677	006215917	006170947	00681677	005861261	005620714	00919423	00514513	005412627	006118391	00609719	006031942	006162916	00580623	007729755	003161546	002716871	004078427	003041086	00254367	002724509	00292895	002753943	003098876	004870609	004261679	003438044	004439829	004377147	004056249	003728016	00383923	003987845	003714158	003487035
Propionic acid	012097504	023304852	021487256	021218917	019375744	018726223	022030472	019698517	020309361	018629929	017994122	019935373	016495887	018574164	01816508	012979473	020094186	020634945	016119403	0198253	023694766	027541431	022831195	028434299	023398115	022033893	027086522	024023793	024103385	030139938	015713811	015835761	014657493	01582615	015907036	016364769	014538845	016619562	01680236	016579176	034473491	030053802	036129704	036883873	031970812	030923516	029667912	035410426	031387091	030532777
Succinic acid	002092925	018467887	014889994	017508141	013873461	0137827	016565283	016005509	01519991	014677607	013177679	012606159	010832595	012574845	013904968	009649417	014955256	013622629	014498739	012512557	01945676	018938058	016942542	019809655	017247385	016120562	019814948	017512796	018513927	022248286	010222028	009318056	008959829	010437445	009406078	010040137	009909058	010118392	010536763	011420932	016612865	011777542	017014635	016637913	013209081	014625492	014390932	01483941	013699875	014469903
Valeric acid	015232669	020523712	018014215	020215574	01828853	016150174	018737984	016838468	015922664	015631923	031214522	029165415	027805402	032100158	033391413	023194762	031746904	032851262	032990322	034222367	01882792	020232675	018064539	024990523	019341034	017239841	020868749	019325128	022133785	027095665	01229016	012610326	012387856	01376634	012130884	013048247	013184899	013701061	013741993	012925059	019193628	015082787	018913533	018193689	017372676	01679571	015864464	017771721	016298355	015787574
Acetamide	012830927	016997184	014829952	014285336	013312967	010510396	014795477	012110231	013216283	01187158	015612809	014138852	011759201	016032774	01633925	010998814	016121298	015887163	016239739	016156015	015773835	018574174	014097373	016142856	016024633	013033743	017528984	016334189	014071938	019779613	008744918	008524411	008115531	008694937	008060725	008671907	009475734	009344327	008969021	010349173	017860464	01257478	017101541	016736828	014787821	015856966	013375717	01657294	014088056	014535924
Acetic acid	376854523	627915806	548374659	645167289	517739116	537376803	612310151	543477725	562693308	50725873	531191414	610644456	538753428	482319679	510029886	416697287	537001072	549544086	413910564	499211877	61890007	731215056	629695227	935146302	578372391	592198124	722923267	607369389	778030435	820706158	453474112	457935743	40014913	488584798	483958611	479017484	419519132	496630797	520629509	419683963	563436267	499698994	573262067	561126701	514532581	512004887	520127239	570841632	494465181	512193755
Dimethyl sulfone	010123254	007649133	006429951	008022481	006457832	002966094	00337444	003406819	003147302	003078242	003928442	00322231	003315776	003603354	004592018	002936538	004121266	004032856	004843054	003291134	004781282	0087706	004565029	004384665	005321151	005592212	004755923	004954986	004920762	00643971	003653595	002656287	004243115	003103961	00237341	002586899	003368045	002544556	002892427	005013991	003980238	00297963	004303793	004298443	003932403	003366332	003509266	003457205	003564952	003252165
Dimethylamine	007959892	004457512	00399751	00415847	00394094	001373249	001612828	001498802	001523985	001477416	004911323	004362502	004016344	004740595	005362398	004126905	005382563	005374748	005665834	005121234	001888153	00471074	001994484	001613006	00250859	002620238	00218069	001991365	001628182	002199119	001305261	000777241	002139116	0005443	000517842	000821529	00073938	000644562	000589069	0023439	003961052	002853803	003513307	003302882	002939605	003133635	002575632	003243145	00287053	002918557
Formic acid	000091498	006296232	003161928	004173619	003615719	003281759	004128283	004218206	003780703	003952832	002712005	002951134	00277965	002830353	002803178	002154316	003657827	002916793	003588166	003092989	004396021	004443419	003894436	003730923	003719893	004163403	004462568	004139243	004559736	005518153	003178873	002452447	002269157	003239356	002638764	002859992	002811169	00289277	003017383	003110411	00366396	002964567	003710339	003211117	003225482	003498262	003426745	003320737	003013241	003679398
Glycerol	02579247	025882643	023396609	026674968	022994612	018562933	021618449	020927502	019156073	019059456	019127338	016659864	016284977	019134619	020386247	014933017	019671586	019288735	020918125	018726278	02506022	028810998	023289487	02654088	02702576	025860837	026638995	027532352	026250598	033818135	009246966	009321097	010106974	009870033	009021711	009694172	010157352	009652201	010895764	012130293	019682675	014953748	019659372	018528844	018879449	017081669	017296836	018225998	016683816	016739111
Isobutyric acid	002810939	004049134	00455603	003708391	003119653	003010374	003848933	00336394	003889546	003644162	003395792	003195127	002162933	003214409	003169766	00171942	003682445	003723289	003111876	003259681	004570017	005723751	003704725	005874565	005137939	004371995	005714109	00481578	004823584	005974481	003529274	00288245	002780059	002938416	002898039	003133161	002654156	002810198	002736726	004227511	004817667	003521152	004709403	003998118	003072608	004385113	002978384	004426237	00355103	0039568
L-Isoleucine	005718603	015375543	012876978	012556631	012767196	008736212	011092549	009900128	009492051	009439573	01080467	011805216	010457892	014409358	013545602	007927334	014053692	015380127	014410075	015852961	013221774	016020311	012774547	014255566	014776585	010917205	014840605	014000103	012961653	019483123	010527062	010652224	011035376	012697701	008819763	010737715	013158362	011273598	010769205	01132034	014424568	010330414	016213182	016157101	013474228	012952458	011455551	013936242	012647196	012142194
Isovaleric acid	022482192	031629491	026495891	028480297	026830041	023864118	028067897	025392813	023863746	022305598	049831245	045880576	043209503	051497941	05425446	036751939	05197001	052814806	054657744	054937693	027899056	030499671	026808198	03974369	028616154	026099047	032305114	029452794	033271025	041150889	018828592	018365298	017572057	020664929	017239831	019669738	019414193	019634946	019650897	019673916	02805914	021839377	028310786	026942277	025620382	02484233	024621813	026725135	024212643	022896647
Acetylcholine	016693063	008249212	006731357	009179875	006866523	003137368	003739037	003657978	003453908	003310151	00359271	002974843	002943373	003331355	00382852	002723585	003557851	003466606	004271676	00320981	00374865	007767916	00347218	003710553	004625852	00447551	003885115	004148591	004303218	005249876	002542269	001643132	003362728	001822204	001702998	001760049	00226215	001641133	002169199	004027165	002717595	002139192	0029884	002775673	003116661	00260388	002906006	002678728	002452865	00232484
NMR_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	HMDB	PubChem	KEGG
Beta-Alanine	HMDB0000056	239	C00099
Betaine	HMDB0000043	247	C00719
Butyric acid	HMDB0000039	264	C00246
Choline	HMDB0000097	305	C00114
Glycine	HMDB0000123	750	C00037
L-Acetylcarnitine	HMDB0000201	1	C02571
L-Aspartic acid	HMDB0000191	5960	C00049
L-Lactic acid	HMDB0000190	61503	C00256
L-Lysine	HMDB0000182	5962	C00047
L-Phenylalanine	HMDB0000159	6140	C00079
L-Threonine	HMDB0000167	6288	C00188
L-Tyrosine	HMDB0000158	6057	C00082
L-Valine	HMDB0000883	6287	C00183
Ortho-Hydroxyphenylacetic acid	HMDB0000669	11970	C05852
Phosphorylcholine	HMDB0001565	1014	C00588
Propionic acid	HMDB0000237	1032	C00163
Succinic acid	HMDB0000254	1110	C00042
Valeric acid	HMDB0000892	7991	C00803
Acetamide	HMDB0031645	178	C06244
Acetic acid	HMDB0000042	176	C00033
Dimethyl sulfone	HMDB0004983	6213	C11142
Dimethylamine	HMDB0000087	674	C00543
Formic acid	HMDB0000142	284	C00058
Glycerol	HMDB0000131	753	C00116
Isobutyric acid	HMDB0001873	6590	C02632
L-Isoleucine	HMDB0000172	6306	C00407
Isovaleric acid	HMDB0000718	10430	C08262
Acetylcholine	HMDB0000895	6060	C01996
METABOLITES_END
#END