#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