#METABOLOMICS WORKBENCH lgafeira_20221004_223939 DATATRACK_ID:3492 STUDY_ID:ST002428 ANALYSIS_ID:AN003951 PROJECT_ID:PR001562 VERSION 1 CREATED_ON January 5, 2023, 4:30 pm #PROJECT PR:PROJECT_TITLE Mass Spectrometry-based Proteomic and Metabolomic profiling of serum samples for PR:PROJECT_TITLE discovery and validation of Tuberculosis diagnostic biomarker signature PR:PROJECT_TYPE Proteomic and metabolomic study PR:PROJECT_SUMMARY Tuberculosis (TB) is a transmissible disease listed as one of the 10 leading PR:PROJECT_SUMMARY causes of death worldwide (10 million infected in 2019). A swift and precise PR:PROJECT_SUMMARY diagnosis is essential to forestall its transmission, for which is crucial the PR:PROJECT_SUMMARY discovery of effective diagnostic biomarkers. In this study, we aimed to PR:PROJECT_SUMMARY discover molecular biomarkers for the early diagnosis of tuberculosis. Two PR:PROJECT_SUMMARY independent cohorts comprising 29 and 34 subjects were assayed by proteomics, PR:PROJECT_SUMMARY and 49 were included for metabolomic analysis. All subjects were arranged into 3 PR:PROJECT_SUMMARY experimental groups – healthy controls (Controls), Latent TB infection (LTBI) PR:PROJECT_SUMMARY and TB patients. LC-MS/MS blood serum protein and metabolite levels were PR:PROJECT_SUMMARY submitted to univariate, multivariate and ROC analysis. From the 149 proteins PR:PROJECT_SUMMARY quantified in the discovery set, 25 were found to be differentially abundant PR:PROJECT_SUMMARY between Controls and TB patients. The AUC, specificity and sensitivity, PR:PROJECT_SUMMARY determined by ROC statistical analysis of the model composed by four of these PR:PROJECT_SUMMARY proteins considering both proteomic sets, were 0.96; 93% and 91%, respectively. PR:PROJECT_SUMMARY The five metabolites (9-methyluric acid, indole-3-lactic acid, PR:PROJECT_SUMMARY trans-3-indoleacrylic acid, hexanoylglycine and N-acetyl-L-leucine) that better PR:PROJECT_SUMMARY discriminate the control and TB patient groups (VIP > 1.75) from a total of 92 PR:PROJECT_SUMMARY metabolites quantified in both ionization modes, were submitted to ROC analysis. PR:PROJECT_SUMMARY An AUC=1 was determined with all samples being correctly assigned to the PR:PROJECT_SUMMARY respective experimental group. An integrated ROC analysis enrolling 1 protein PR:PROJECT_SUMMARY and 4 metabolites was also performed for the common control and TB patients in PR:PROJECT_SUMMARY the proteomic and metabolomic groups. This combined signature has correctly PR:PROJECT_SUMMARY assigned the 12 controls and 12 patients used only for prediction (AUC=1, PR:PROJECT_SUMMARY specificity=100% and sensitivity=100%). This multi-omics approach has revealed a PR:PROJECT_SUMMARY biomarker signature for tuberculosis diagnosis that could be potentially used PR:PROJECT_SUMMARY for developing a point-of-care diagnosis clinical test. PR:INSTITUTE ITQB NOVA PR:LABORATORY Proteomics of Non-Model Organisms PR:LAST_NAME Gonçalves PR:FIRST_NAME Luís PR:ADDRESS Avenida Republica PR:EMAIL lgafeira@itqb.unl.pt PR:PHONE 214469464 #STUDY ST:STUDY_TITLE Mass Spectrometry-based Proteomic and Metabolomic profiling of serum samples for ST:STUDY_TITLE discovery and validation of Tuberculosis diagnostic biomarker signature ST:STUDY_SUMMARY Tuberculosis (TB) is a transmissible disease listed as one of the 10 leading ST:STUDY_SUMMARY causes of death worldwide (10 million infected in 2019). A swift and precise ST:STUDY_SUMMARY diagnosis is essential to forestall its transmission, for which is crucial the ST:STUDY_SUMMARY discovery of effective diagnostic biomarkers. In this study, we aimed to ST:STUDY_SUMMARY discover molecular biomarkers for the early diagnosis of tuberculosis. Two ST:STUDY_SUMMARY independent cohorts comprising 29 and 34 subjects were assayed by proteomics, ST:STUDY_SUMMARY and 49 were included for metabolomic analysis. All subjects were arranged into 3 ST:STUDY_SUMMARY experimental groups – healthy controls (Controls), Latent TB infection (LTBI) ST:STUDY_SUMMARY and TB patients. LC-MS/MS blood serum protein and metabolite levels were ST:STUDY_SUMMARY submitted to univariate, multivariate and ROC analysis. From the 149 proteins ST:STUDY_SUMMARY quantified in the discovery set, 25 were found to be differentially abundant ST:STUDY_SUMMARY between Controls and TB patients. The AUC, specificity and sensitivity, ST:STUDY_SUMMARY determined by ROC statistical analysis of the model composed by four of these ST:STUDY_SUMMARY proteins considering both proteomic sets, were 0.96; 93% and 91%, respectively. ST:STUDY_SUMMARY The five metabolites (9-methyluric acid, indole-3-lactic acid, ST:STUDY_SUMMARY trans-3-indoleacrylic acid, hexanoylglycine and N-acetyl-L-leucine) that better ST:STUDY_SUMMARY discriminate the control and TB patient groups (VIP > 1.75) from a total of 92 ST:STUDY_SUMMARY metabolites quantified in both ionization modes, were submitted to ROC analysis. ST:STUDY_SUMMARY An AUC=1 was determined with all samples being correctly assigned to the ST:STUDY_SUMMARY respective experimental group. An integrated ROC analysis enrolling 1 protein ST:STUDY_SUMMARY and 4 metabolites was also performed for the common control and TB patients in ST:STUDY_SUMMARY the proteomic and metabolomic groups. This combined signature has correctly ST:STUDY_SUMMARY assigned the 12 controls and 12 patients used only for prediction (AUC=1, ST:STUDY_SUMMARY specificity=100% and sensitivity=100%). This multi-omics approach has revealed a ST:STUDY_SUMMARY biomarker signature for tuberculosis diagnosis that could be potentially used ST:STUDY_SUMMARY for developing a point-of-care diagnosis clinical test. ST:INSTITUTE ITQB NOVA ST:LABORATORY Proteomics of Non-Model Organisms ST:LAST_NAME Gonçalves ST:FIRST_NAME Luís ST:ADDRESS Avenida Republica ST:EMAIL lgafeira@itqb.unl.pt ST:PHONE 214469464 ST:NUM_GROUPS 3 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 18-65 SU:GENDER Male and female SU:HUMAN_EXCLUSION_CRITERIA HIV patients, respiratory infections beside TB, diabetes, chronic renal failure SU:HUMAN_EXCLUSION_CRITERIA history and transplanted. individuals #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 - C4 Label:Controls RAW_FILE_NAME=C4.mzML SUBJECT_SAMPLE_FACTORS - C5 Label:Controls RAW_FILE_NAME=C5.mzML SUBJECT_SAMPLE_FACTORS - C7 Label:Controls RAW_FILE_NAME=C7.mzML SUBJECT_SAMPLE_FACTORS - C8 Label:Controls RAW_FILE_NAME=C8.mzML SUBJECT_SAMPLE_FACTORS - C9 Label:Controls RAW_FILE_NAME=C9.mzML SUBJECT_SAMPLE_FACTORS - C16 Label:Controls RAW_FILE_NAME=C16.mzML SUBJECT_SAMPLE_FACTORS - C21 Label:Controls RAW_FILE_NAME=C21.mzML SUBJECT_SAMPLE_FACTORS - C25 Label:Controls RAW_FILE_NAME=C25.mzML SUBJECT_SAMPLE_FACTORS - C31 Label:Controls RAW_FILE_NAME=C31.mzML SUBJECT_SAMPLE_FACTORS - C37 Label:Controls RAW_FILE_NAME=C37.mzML SUBJECT_SAMPLE_FACTORS - C38 Label:Controls RAW_FILE_NAME=C38.mzML SUBJECT_SAMPLE_FACTORS - C40 Label:Controls RAW_FILE_NAME=C40.mzML SUBJECT_SAMPLE_FACTORS - C45 Label:Controls RAW_FILE_NAME=C45.mzML SUBJECT_SAMPLE_FACTORS - C46 Label:Controls RAW_FILE_NAME=C46.mzML SUBJECT_SAMPLE_FACTORS - C47 Label:Controls RAW_FILE_NAME=C47.mzML SUBJECT_SAMPLE_FACTORS - C49 Label:Controls RAW_FILE_NAME=C49.mzML SUBJECT_SAMPLE_FACTORS - C51 Label:Controls RAW_FILE_NAME=C51.mzML SUBJECT_SAMPLE_FACTORS - C53 Label:Controls RAW_FILE_NAME=C53.mzML SUBJECT_SAMPLE_FACTORS - C28 Label:LTBI RAW_FILE_NAME=C28.mzML SUBJECT_SAMPLE_FACTORS - C30 Label:LTBI RAW_FILE_NAME=C30.mzML SUBJECT_SAMPLE_FACTORS - CE54 Label:LTBI RAW_FILE_NAME=CE54.mzML SUBJECT_SAMPLE_FACTORS - CE55 Label:LTBI RAW_FILE_NAME=CE55.mzML SUBJECT_SAMPLE_FACTORS - CE57 Label:LTBI RAW_FILE_NAME=CE57.mzML SUBJECT_SAMPLE_FACTORS - DE55 Label:LTBI RAW_FILE_NAME=DE55.mzML SUBJECT_SAMPLE_FACTORS - D10 Label:TB RAW_FILE_NAME=D10.mzML SUBJECT_SAMPLE_FACTORS - D11 Label:TB RAW_FILE_NAME=D11.mzML SUBJECT_SAMPLE_FACTORS - D12 Label:TB RAW_FILE_NAME=D12.mzML SUBJECT_SAMPLE_FACTORS - D13 Label:TB RAW_FILE_NAME=D13.mzML SUBJECT_SAMPLE_FACTORS - D15 Label:TB RAW_FILE_NAME=D15.mzML SUBJECT_SAMPLE_FACTORS - D16 Label:TB RAW_FILE_NAME=D16.mzML SUBJECT_SAMPLE_FACTORS - D19 Label:TB RAW_FILE_NAME=D19.mzML SUBJECT_SAMPLE_FACTORS - D20 Label:TB RAW_FILE_NAME=D20.mzML SUBJECT_SAMPLE_FACTORS - D21 Label:TB RAW_FILE_NAME=D21.mzML SUBJECT_SAMPLE_FACTORS - D22 Label:TB RAW_FILE_NAME=D22.mzML SUBJECT_SAMPLE_FACTORS - D23 Label:TB RAW_FILE_NAME=D23.mzML SUBJECT_SAMPLE_FACTORS - D25 Label:TB RAW_FILE_NAME=D25.mzML SUBJECT_SAMPLE_FACTORS - D26 Label:TB RAW_FILE_NAME=D26.mzML SUBJECT_SAMPLE_FACTORS - D27 Label:TB RAW_FILE_NAME=D27.mzML SUBJECT_SAMPLE_FACTORS - D28 Label:TB RAW_FILE_NAME=D28.mzML SUBJECT_SAMPLE_FACTORS - D56 Label:TB RAW_FILE_NAME=D56.mzML SUBJECT_SAMPLE_FACTORS - D58 Label:TB RAW_FILE_NAME=D58.mzML SUBJECT_SAMPLE_FACTORS - D59 Label:TB RAW_FILE_NAME=D59.mzML SUBJECT_SAMPLE_FACTORS - DE5 Label:TB RAW_FILE_NAME=DE5.mzML SUBJECT_SAMPLE_FACTORS - DE10 Label:TB RAW_FILE_NAME=DE10.mzML SUBJECT_SAMPLE_FACTORS - DE11 Label:TB RAW_FILE_NAME=DE11.mzML SUBJECT_SAMPLE_FACTORS - DE12 Label:TB RAW_FILE_NAME=DE12.mzML SUBJECT_SAMPLE_FACTORS - DE51 Label:TB RAW_FILE_NAME=DE51.mzML SUBJECT_SAMPLE_FACTORS - DE52 Label:TB RAW_FILE_NAME=DE52.mzML SUBJECT_SAMPLE_FACTORS - DE54 Label:TB RAW_FILE_NAME=DE54.mzML SUBJECT_SAMPLE_FACTORS - DE53 Label:TB RAW_FILE_NAME=DE53.mzML #COLLECTION CO:COLLECTION_SUMMARY Peripheral blood samples were collected at the Vendas Novas and Almada-Seixal CO:COLLECTION_SUMMARY Pneumonologic Diagnostic Centers (CDP-). Briefly, around 7 mL of blood was CO:COLLECTION_SUMMARY collected in order to obtain 3 mL of serum. Whole blood samples were harvested CO:COLLECTION_SUMMARY using Clot Activator Tubes (Monovette Serum Gel Z – 7.5 mL, S-monovette, CO:COLLECTION_SUMMARY Sarstedt®). IGRA test (QuantiFERON®-TB Gold IT, ©QIAGEN) was used to confirm CO:COLLECTION_SUMMARY infection status in Control and Latent groups. These samples were transported at CO:COLLECTION_SUMMARY 4°C to the National Institute of Health Doctor Ricardo Jorge (INSA). Samples CO:COLLECTION_SUMMARY displaying hemolysis or with unidentified IGRA results were excluded from CO:COLLECTION_SUMMARY further analysis. CO:SAMPLE_TYPE Blood (serum) #TREATMENT TR:TREATMENT_SUMMARY Blood was allowed to clot for three hours at 4°C after collection. The blood TR:TREATMENT_SUMMARY was then centrifuged at 1000 xg at 4°C for 30 min. Serum collected after TR:TREATMENT_SUMMARY centrifugation was passed through 0.2 μm filters (Sterile Acrodisc®, syringe TR:TREATMENT_SUMMARY filters with Supor membrane, 32 mm) to remove bacteria. Finally, an TR:TREATMENT_SUMMARY anti-protease cocktail (Protease Inhibitor Cocktail, ©SIGMA) was added to the TR:TREATMENT_SUMMARY filtered serum. The samples were transported from INSA to ITQB in a liquid TR:TREATMENT_SUMMARY nitrogen container and stored at −80°C. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Serum samples (100 µL) were extracted with 300 µL of methanol overnight at SP:SAMPLEPREP_SUMMARY 4°C. The morning after, the samples were centrifuged for 5 min at 16.000 ×g SP:SAMPLEPREP_SUMMARY and 4°C. The supernatant was transferred to a new tube, evaporated in the SP:SAMPLEPREP_SUMMARY speedvac, and the pellet was stored at −20°C until further analysis. Previous SP:SAMPLEPREP_SUMMARY to LC-MS/MS analysis the pellets were resuspended in 99.16 µL of H2O 0.1%FA. SP:SAMPLEPREP_SUMMARY The Internal Standard (IS) – 3-Nitro-L-tyrosine – was added to a final SP:SAMPLEPREP_SUMMARY concentration of 42 µM. In addition, four pools of samples were used for SP:SAMPLEPREP_SUMMARY metabolite identification. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Dionex UltiMate 3000 UHPLC CH:COLUMN_NAME Waters XBridge C18 (50 x 2.1mm, 3um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Focus MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Full-MS scan spectra were acquired in the m/z range 75 – 1125, at a resolution MS:MS_COMMENTS of 70,000 (full width at half maximum (FWHM) at m/z 200) and 1×106 automatic MS:MS_COMMENTS gain control (AGC). MS/MS scan spectra were acquired at 17,500 resolution (FWHM MS:MS_COMMENTS at m/z 200), with 1×105 AGC, maximum injection time of 100 ms and dynamic MS:MS_COMMENTS exclusion of 6 s. Raw data files were independently processed by Compound MS:MS_COMMENTS Discoverer™ 3.1 (ThermoFisher Scientific) software for metabolomics data MS:MS_COMMENTS analysis. The preferred database used for metabolite identification was mzCloud MS:MS_COMMENTS – since the "Search mzCloud '' node searches this database for matching MS:MS_COMMENTS fragmentation spectra (MS2) – followed by ChemSpider. For both databases the MS:MS_COMMENTS mass tolerance that the software used to search for matching mass peaks was set MS:MS_COMMENTS at 3 ppm. In the case of the mzCloud search the parameter "FT Fragment Mass MS:MS_COMMENTS Tolerance"was set to 5 ppm. The Human Metabolome Database (HMDB) was selected as MS:MS_COMMENTS the primary source for the ChemSpider search. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS au MS_METABOLITE_DATA_START Samples C4 C5 C7 C8 C9 C16 C21 C25 C31 C37 C38 C40 C45 C46 C47 C49 C51 C53 C28 C30 CE54 CE55 CE57 DE55 D10 D11 D12 D13 D15 D16 D19 D20 D21 D22 D23 D25 D26 D27 D28 D56 D58 D59 DE5 DE10 DE11 DE12 DE51 DE52 DE54 DE53 Factors Label:Controls Label:Controls Label:Controls Label:Controls Label:Controls Label:Controls Label:Controls Label:Controls Label:Controls Label:Controls Label:Controls Label:Controls Label:Controls Label:Controls Label:Controls Label:Controls Label:Controls Label:Controls Label:LTBI Label:LTBI Label:LTBI Label:LTBI Label:LTBI Label:LTBI Label:TB Label:TB Label:TB Label:TB Label:TB Label:TB Label:TB Label:TB Label:TB Label:TB Label:TB Label:TB Label:TB Label:TB Label:TB Label:TB Label:TB Label:TB Label:TB Label:TB Label:TB Label:TB Label:TB Label:TB Label:TB Label:TB 1-Methylhistidine 0.08105362056 0.007876834817 0.006511612943 0.01776595078 0.005132356652 0.004600107381 0.03567500058 0.01398978763 0.01155666229 0.009460582802 0.02243024001 0.0111492083 0.01660449995 0.02198977797 0.005459288342 0.006332867661 0.005364361707 0.003352103963 0.005011552597 0.02099468791 0.01062458448 0.01018654131 0.01124071283 0.01075997887 0.01124410724 0.009257611887 0.03309557681 0.01400488122 0.007298445048 0.007750042538 0.0147254241 0.00696933199 0.01192465551 0.007054141183 0.00407493646 0.01840585021 0.01951551909 0.01086043277 0.01992816434 0.01553284634 0.007775861113 0.008420896973 0.007199537018 0.009465295839 0.00988765314 0.0146865931 0.01281388902 0.01258782563 0.01544753037 0.01090461745 2-Hydroxycinnamic acid 0.08605961528 0.0968126747 0.1784199975 0.1400520982 0.1037995711 0.137841637 0.1491158444 0.1333941655 0.111476903 0.09869294127 0.1928290873 0.135899559 0.1215281198 0.1007648791 0.07919159437 0.07381445674 0.07339164413 0.1584966039 0.09808343634 0.06831601327 0.1652935641 0.1054030803 0.06299572418 0.112838078 0.1595803387 0.1087513394 0.1447364858 0.06045378846 0.07299131756 0.1110309359 0.1434989078 0.06992531554 0.07993832731 0.1012614782 0.08789881165 0.132259581 0.08874270438 0.08790598592 0.1191270473 0.06491969307 0.06740520152 0.08232226401 0.101549667 0.1316718166 0.09588080801 0.05964599198 0.1010199358 0.06964409375 0.1024641043 0.07438466612 2-Oxindole 0.001478623999 0.002819685507 0.00150194064 0.00288287397 0.00163080545 0.002508756837 0.003151926712 0.005491125563 0.002014233302 0.001885894621 0.001699600533 0.001522278378 0.002878451214 0.002170452972 0.003954622887 0.00190352641 0.001965358054 0.001468242903 0.0006383032089 0.001981692909 0.003321994352 0.005598073511 0.001617286182 0.001803290699 0.001751674402 0.002625921704 0.000518071243 0.003320043265 0.0005171219206 0.001494210613 0.0001986697532 0.0007727792443 0.0007605922865 0.002202970815 0.003893817332 0.003385542221 0.001416684719 0.001269498447 0.001957426579 0.001143159072 0.001430374744 0.001201811496 0.004601932808 0.0003849527473 0.002106975446 0.002231903824 0.002412595678 0.00500505054 0.007962678473 0.01074275682 3-Phenylpropionitrile 0.02833222727 0.01284851722 0.03050316875 0.01733184711 0.0180639094 0.0291635396 0.04471262404 0.02033626073 0.01987254246 0.01326778043 0.02094606567 0.01525878481 0.02604708568 0.02124699776 0.01124414277 0.008142649838 0.006611071412 0.007955569046 0.01568318061 0.01782053671 0.04170880141 0.01842899 0.0174091016 0.02111628412 0.01741577034 0.02591182515 0.02196930649 0.01605906847 0.0151358114 0.02017909769 0.03010467385 0.02133789641 0.01215525468 0.01246423397 0.01949498316 0.03305029514 0.02190354332 0.01923326352 0.0204444393 0.01394831413 0.02231591262 0.01546454484 0.01317834602 0.01895596972 0.02586467146 0.01992001364 0.01800803911 0.03036033576 0.02366282339 0.02738644414 4-Acetamidobutanoic acid 0.09611489886 0.02792252579 0.06417903108 0.05946815862 0.02536999682 0.06916211296 0.1284105442 0.08234417338 0.08692603559 0.07600805871 0.02814929806 0.05977070563 0.02930813475 0.09750047621 0.03871310472 0.00465257793 0.002650317619 0.001107515471 0.01657532363 0.04100221799 0.09945874533 0.008634974753 0.03664117139 0.01887368692 0.0602762409 0.04915910852 0.02332270338 0.07363903736 0.02529654767 0.1317537224 0.1224818057 0.0730302253 0.04641311044 0.06917316269 0.1341829842 0.08998968091 0.0676171 0.05227161719 0.09289428583 0.04654660993 0.113894204 0.04734320522 0.07462402038 0.06947751953 0.1117600406 0.08128251278 0.05280560798 0.08856499622 0.05167274512 0.130420341 4-Guanidinobutyric acid 0.2433975983 0.07388972577 0.2137945479 0.09777768137 0.1313627042 0.2337227178 0.4319742182 0.2364552578 0.2251756427 0.1067003719 0.1330838117 0.1605287359 0.08691257978 0.1918614565 0.05341829211 0.03050155861 0.02087079946 0.004710293857 0.1657093098 0.1203839522 0.2637341202 0.2170637546 0.207236208 0.389492768 0.1280178268 0.3856385702 0.5524444075 0.2973279902 0.2421513236 0.1008475202 0.2989675644 0.3100937279 0.2618907466 0.1756877689 0.2854076107 0.4532072897 0.3753303849 0.2447586299 0.1827264682 0.3759468594 0.3176003491 0.1428431485 0.4214971475 0.2016276155 0.2623288659 0.2435868457 0.2030873137 0.412135185 0.5232000264 0.4450063648 4-Hydroxybenzaldehyde 0.01976542675 0.01910918267 0.0353733257 0.03143115992 0.02363282628 0.03075457147 0.03196673836 0.0275704419 0.02466925748 0.01952787499 0.04707179537 0.02959850519 0.02919916581 0.02101161539 0.01628979931 0.01446275337 0.01577676837 0.03328055143 0.0219379478 0.01518064713 0.0307943011 0.0242547278 0.01581682607 0.02503542746 0.03247215096 0.02517758937 0.03394265428 0.01399829515 0.01632010013 0.02120154298 0.03012570422 0.0185316043 0.01636866754 0.0203795918 0.02031177118 0.0267320277 0.0149473465 0.02151704516 0.02543609107 0.01593035083 0.01445915266 0.01683869238 0.02241625437 0.02816345618 0.01963771609 0.01241728617 0.0217609438 0.01827414441 0.02274594066 0.01584273224 4-Pyridoxic acid 0.0005840057738 0.0003449878396 0.0003435018053 0.0003200018371 0.0004549163649 0.0004521754974 0.001235985296 0.0007333678437 0.0004911822644 0.001537531418 0.0002912656735 0.0002641312254 0.0002624535126 0.0003070267219 0.0002984595776 0.0001936527291 0.0001979415597 0.0001517399426 0.0003478281945 0.0004225757615 0.0004304712775 0.0005369913271 0.000370532559 0.0005872262762 0.0002622263877 0.0005101112908 0.0005911359583 0.01511322415 0.0004645446577 0.0004427306467 0.0007335476513 0.0007464992992 0.0006391825188 0.0003861435191 0.02241473232 0.0008310574253 0.01683192289 0.0003113493514 0.0003514603701 0.0008038215586 0.01842689087 0.0004868159431 0.01759993825 0.0005389314737 0.0006436516167 0.04840861479 0.0006800554871 0.0005449440481 0.0005827232253 0.0007147048626 5-Aminovaleric acid 1.269702127 1.617114581 2.358347408 2.648416203 1.316033399 1.234028955 1.775963624 1.659556211 1.360768838 1.478092305 2.436416166 1.651408325 1.701378693 1.589024456 1.35014536 1.83956616 1.489637545 1.915721758 1.187603494 1.774072389 2.371514179 2.256489262 1.440093444 1.302068861 1.731975656 1.527519988 2.300522345 1.131571549 0.8996114599 1.715822893 1.771171955 1.11517133 1.057574048 1.210595394 1.083378802 1.808666887 1.358473984 1.048059505 1.503888859 0.9484930919 1.586733796 1.101243671 1.264433077 1.427615846 1.043137571 1.210188147 1.412345941 1.455211016 1.076032908 1.110577365 8-Hydroxyquinoline 0.01742378243 0.01608789877 0.02896105778 0.02338552993 0.01744986028 0.02525701901 0.03019114268 0.02164821458 0.02090646745 0.01815818937 0.0241406191 0.01990358414 0.02391545557 0.0218242517 0.01533548701 0.01842905096 0.01617465336 0.01951889126 0.01550359048 0.01646838645 0.03034454705 0.01985059781 0.01939350153 0.01713184816 0.02384614842 0.01909743113 0.01828118235 0.0115458699 0.01240019045 0.01201622096 0.01927760552 0.0157149836 0.00825479408 0.01300851261 0.01526467105 0.01979981013 0.01427140909 0.01799971633 0.01946829826 0.01381933845 0.01400815287 0.01128945959 0.0116492929 0.01410254419 0.02170562488 0.01724941232 0.01415076822 0.01537182222 0.01664172999 0.01748244941 9-Methyluric acid 0.01718363957 0.007801120969 0.01181684439 0.01539631923 0.006612663838 0.01175900652 0.01774898881 0.009754152825 0.009603830019 0.009440031045 0.01054656402 0.01089482494 0.005796262953 0.01680235278 0.007428457191 0.0006109438584 0.000206350434 0.0002183812083 0.004426857762 0.008320727436 0.02390570412 0.009309092682 0.007134561306 0.009831786121 0.0143050936 0.05776923028 0.01920560148 0.031652313 0.04443294929 0.02313663437 0.05077426558 0.04929219822 0.04744676043 0.01214967479 0.05284322598 0.0750223648 0.02484885085 0.02396184595 0.03970417623 0.02904165346 0.036366637 0.0376332992 0.05695445452 0.0244999402 0.04497252947 0.04563860207 0.0357508543 0.0750160657 0.02381213342 0.06909361309 Acetylcholine 0.1247527987 0.1507677438 0.1213519046 0.1416053813 0.0987331934 0.1013303873 0.135069786 0.09694264828 0.08903178288 0.1355443452 0.1074804217 0.1600561049 0.1208392575 0.1635154708 0.1413309016 0.08510204567 0.1115264059 0.1315426297 0.09523965633 0.1539237639 0.07873955921 0.1208637237 0.09870328329 0.1223858626 0.1060121907 0.1241353576 0.1242720503 0.09234385967 0.08911890068 0.09263698026 0.07783523056 0.07891707854 0.08497968294 0.08979061669 0.1105544069 0.1345681864 0.1212128569 0.1038811977 0.1034380804 0.04685919979 0.1193450566 0.1398364436 0.05803639953 0.09251616329 0.08041865093 0.1076343664 0.0997740826 0.1290554018 0.0872427511 0.08293223786 Acetyl-L-carnitine 0.1073028548 0.2865546419 0.6737155583 0.8240793586 0.1332276808 0.4574995807 0.7813769869 0.3777930878 0.2662029366 0.4852823996 0.8453737168 0.4597725227 0.8677495266 0.2696899741 0.48690522 0.2845475221 0.288061538 0.3024938668 0.06559791939 0.2473441397 0.4914146142 0.5522011415 0.3315352288 0.0798705546 0.3350815977 0.4471014547 0.5376840756 0.2939528563 0.2051135356 0.4680618003 0.5467592252 0.5360590577 0.565030268 0.4888140112 0.4231413454 0.5887228722 0.4006451657 0.6080616388 0.9160138455 0.3669971484 0.7657672555 1.267717945 0.526888255 0.3300273262 0.2117080649 0.1024816072 0.1168062442 0.9202916358 0.6760523436 0.8216345407 Bilirubin 0.06545899395 0.02346284817 0.06173802159 0.0582070203 0.01494673921 0.07230589581 0.02436020275 0.01532804461 0.04110484822 0.08079923712 0.02251057272 0.04199009505 0.02874489478 0.07401661092 0.0621991203 0.04193933876 0.03279199912 0.08970771536 0.02080214079 0.04184615348 0.02872502309 0.01046268176 0.05155485094 0.02430669234 0.01649207619 0.03949437573 0.01384667495 0.02087864598 0.01037949276 0.009587523172 0.009158603752 0.03289322314 0.01322962392 0.01363309301 0.01632738348 0.03115128053 0.01333709991 0.01663206325 0.02983010991 0.003222581843 0.02500955239 0.01779241191 0.009593070082 0.03897007602 0.06165873073 0.01968155064 0.01798796501 0.0134448186 0.01071280386 0.04085859323 Choline 0.5551172208 0.4681116134 0.5080365271 0.442214922 0.615116569 0.4234677734 0.6592104303 0.5186290221 0.4222247601 0.5303526402 0.5486982453 0.5257990921 0.5867275069 0.5253236936 0.4326374329 0.4182228594 0.3884604216 0.3876601264 0.6550458107 0.7506432189 0.5662372944 0.6817678754 0.5938205258 0.9037204073 0.4228234129 0.6597220208 0.4891679142 0.284392918 0.5082072345 0.6187085957 0.5011177602 0.4038761865 0.2691464699 0.3549032974 0.4925091069 0.4608641834 0.4954579432 0.451969824 0.05118742481 0.2732296694 0.4713136036 0.7072021821 0.5888294364 0.5194823242 0.4292477067 0.446255332 0.4282813905 0.7278960613 0.8590753118 0.9616195151 Cortisol 0.00252007657 0.008584247589 0.005173192319 0.003605708541 0.005525690631 0.007155943874 0.009262275457 0.004269502262 0.003038603239 0.003197005428 0.01607649064 0.003868950203 0.00800097592 0.002564763256 0.003093835364 0.009960781575 0.003927154552 0.003215399028 0.001992858221 0.005066509111 0.009193819816 0.00418713911 0.004691240362 0.003474790259 0.00212403015 0.002059610754 0.00711261305 0.007035094002 0.002844840255 0.003856741715 0.004259309874 0.00222129399 0.009889537585 0.005670315019 0.008974697104 0.01761295359 0.006328841478 0.005152185982 0.008584522377 0.0108064395 0.007815672989 0.004926265237 0.004546699061 0.0009446967367 0.00600212805 0.003638281782 0.005323284157 0.005088243095 0.005964363488 0.006128060999 Creatine 0.1585718931 0.1901808644 0.2057236953 0.0716382526 0.3033506599 0.1423476286 0.2118113348 0.5045130339 0.2060300837 0.1001292812 0.55370795 0.08157265759 0.3564449115 0.1938220713 0.1035848728 0.3875050833 0.1539635421 0.2439465974 0.2592028515 0.5174782574 0.5996383648 0.333363746 0.4112092339 0.3085666031 0.1291279267 0.265208283 0.3721642634 0.2541919021 0.1287262475 0.1706649442 0.3830615605 0.09647778883 0.08669669671 0.2656474114 0.06043255427 0.2834922237 0.1012591699 0.208465874 0.05011921413 0.3506318445 0.09047863092 0.1872964291 0.3918212225 0.1539593473 0.09269810265 0.1009488778 0.2364042132 0.2183863408 0.1254872999 0.3633926636 Creatinine 0.3001576736 0.3218518814 0.3175019459 2.41216241 0.2414562447 0.3368374964 1.587503593 1.329206456 0.2037220999 0.3182844379 1.409710722 0.4183939216 1.153865108 0.4307812427 1.146789228 0.9324035154 0.2165726878 0.2630297266 1.249806127 1.453552986 0.3587105568 0.3140331584 1.470634161 0.3056883633 0.284544055 1.103408483 0.210697297 0.6982169864 0.994062488 0.267557467 0.2661829863 0.2348281748 0.3321880741 0.2537590145 0.3248772683 1.317689857 0.2122456179 0.9067301803 0.2622892047 0.1983872351 0.8186162239 1.096113949 0.1525213119 1.253440125 1.191393988 1.116913674 1.02913937 0.8822908197 0.4923100783 1.180848563 D-(+)-Pipecolinic acid 0.05125333498 0.08648764318 0.03984062276 0.06057789684 0.0335073272 0.07461705677 0.0762954349 0.0435414958 0.04819052951 0.0269637184 0.1060187539 0.1104656121 0.101168587 0.09934231122 0.1549856182 0.1157305814 0.2327947391 0.1767445908 0.07217299572 0.07599336117 0.09007328349 0.07257789798 0.02921286974 0.09230130032 0.02142308859 0.241096225 0.2243179492 0.2122916947 0.04441053779 0.1081657792 0.02384816869 0.1148292977 0.05194992983 0.01697060727 0.1795748916 0.06507781713 0.09499054027 0.01836917385 0.09367117278 0.01591268371 0.09640735772 0.1270469175 0.2344131736 0.055272395 0.06203727155 0.06921509295 0.01292567684 0.07604611952 0.07814517926 0.02548461374 D-(+)-Proline 1.177363794 1.646685208 1.432766307 1.850740081 0.8232519863 0.6936407962 0.9250071491 1.032113839 1.090762209 1.408390647 0.9442658799 0.936089991 0.7643436026 1.289903191 0.783581714 0.6506096755 1.042838241 0.9606644151 1.029665198 0.9607556124 1.192367744 1.988588743 1.232373227 1.26265906 1.314472637 0.7591103417 1.151813968 0.5034150651 0.6702627231 2.644032964 1.302069587 0.7140479716 0.6155426899 0.8448620284 1.034068239 0.8792215238 0.7704422638 0.6171481544 0.9250661206 0.6886178959 0.574021589 0.5454356229 1.258193296 1.009137923 0.8129471337 0.7395462535 0.7047501182 0.5450446547 0.9373553805 0.6048650112 D-(+)-Pyroglutamic Acid 0.07521420436 0.02368545693 0.1161952599 0.1419737905 0.1289725012 0.1293286919 0.1297703052 0.114810232 0.1143127062 0.1150194341 0.1513909376 0.1884688222 0.1311419308 0.1380747344 0.1619941565 0.2208738877 0.2071109984 0.1931648178 0.1063930302 0.06725470376 0.07507558954 0.08948002281 0.08735309185 0.1089126932 0.1875333354 0.05215479594 0.08288737679 0.1260164542 0.05856532156 0.0794048822 0.08722836658 0.1023726551 0.08326419835 0.1615325156 0.1173720236 0.09208317425 0.0802016125 0.1294625473 0.133106035 0.08786700601 0.1185638546 0.1316485141 0.03852402875 0.08779103523 0.09899114363 0.1069958673 0.1018337423 0.07890871393 0.07239873927 0.07130944179 Decanoylcarnitine 0.02714603593 0.08651310051 0.02043742807 0.07821019624 0.06069850335 0.008105680659 0.03477531394 0.01353118723 0.01583029412 0.02416754938 0.006133363241 0.007729469657 0.04139322267 0.01050263843 0.05460856758 0.03049108178 0.01575596495 0.07267328741 0.01024566201 0.08122727354 0.01224992935 0.01316352091 0.02184327855 0.009785991863 0.00344008895 0.01248122587 0.03769955847 0.01687184224 0.02532428035 0.02628729371 0.007699043345 0.07344547308 0.03966297031 0.02692714919 0.02232098899 0.03474882861 0.01647531858 0.05557748301 0.06505252323 0.01584118771 0.05822040274 0.06204345817 0.00889642335 0.01351046439 0.04487636106 0.03920635541 0.04293499428 0.2032284459 0.04237783593 0.02717739268 D-Erythro-sphingosine 1-phosphate 0.01107383569 0.01293700748 0.008891306748 0.01609647739 0.01754526088 0.004810971645 0.007819690912 0.008052056059 0.0106954028 0.00616106081 0.009291246789 0.006231934485 0.02231366965 0.01498358338 0.01645458394 0.02241504532 0.01707632667 0.02407932392 0.0133921607 0.01150549431 0.02096300086 0.011929384 0.01556664396 0.02093125914 0.01014695856 0.01036180875 0.01151727338 0.003781880572 0.01191960797 0.01934524755 0.01907337064 0.01672700345 0.0241045011 0.01383935129 0.01225640853 0.0177344044 0.008773464704 0.01575281548 0.01218431083 0.004884098857 0.01649295242 0.02033063822 0.01015493079 0.01491597251 0.0117173214 0.00789402882 0.01312028609 0.009210184568 0.011344081 0.01084193471 DL-Arginine 0.06121164278 0.08311531721 0.1217686139 0.06389482123 0.1158909142 0.1043326492 0.1425412561 0.06390107638 0.118828409 0.09269605889 0.2526196233 0.0707156969 0.1269546078 0.1172261156 0.1283304934 0.07904407416 0.03196334136 0.1074185256 0.08526065412 0.1365378192 0.06805819525 0.07019539851 0.07557051465 0.1521557838 0.1468669447 0.1083658025 0.2126396613 0.1243588768 0.130425335 0.2245989467 0.07766788235 0.1072010074 0.1710825227 0.1003036245 0.1387144108 0.1377466031 0.08979290914 0.07709844839 0.07680965088 0.08820782358 0.1036298198 0.05504433998 0.2224638612 0.05722568838 0.04045640579 0.0459623309 0.1406385471 0.07537390441 0.1199415103 0.0412396053 DL-Carnitine 1.30318928 1.490522097 2.263580966 2.425532949 1.996706446 1.651100041 3.173055293 2.079988922 1.057844004 2.651531925 3.189391952 2.70649346 1.726988503 2.098100859 2.704048849 2.588903185 3.057573883 2.112862625 1.66457033 0.3596778301 2.618670615 1.923179246 2.44883536 2.039129326 2.726712452 1.708210561 1.826201451 1.550098582 1.871509355 2.67933751 2.258913448 1.584238762 2.186504195 2.135781415 1.337643595 3.172565539 2.598989694 2.459207019 2.748554289 1.062300513 1.35868917 3.006173663 1.753717363 2.250387086 1.566511132 2.143068696 2.466187615 1.771387249 0.9862719662 1.377595269 DL-Glutamine 0.205560947 0.1408599048 0.1128846602 0.1620224043 0.1208168801 0.04397847283 0.1370698325 0.09042440903 0.1991002487 0.1272624975 0.1673188744 0.1475919653 0.1304133946 0.1484813273 0.1597621493 0.1155050257 0.1163634034 0.07828399139 0.1333933997 0.145878692 0.1249053138 0.1435353569 0.1228255232 0.1812608091 0.1693394031 0.1427783277 0.2043915784 0.1603291567 0.1368986608 0.1800201278 0.1444823143 0.1111166218 0.1094715946 0.1455702648 0.02139287937 0.1082628738 0.01899089694 0.1469620109 0.1194510136 0.1057714129 0.1124432462 0.1358827772 0.1466643669 0.1677711417 0.1724843407 0.159337183 0.2169269456 0.1393520833 0.08336096592 0.0943991615 DL-Lysine 0.1319697238 0.1237785518 0.150414998 0.06527821343 0.09422211894 0.04549368212 0.07162237673 0.1085485525 0.0706939865 0.05322310337 0.07895870895 0.06597049227 0.1394585823 0.1170273582 0.1124148524 0.09269672266 0.08967705437 0.0496939854 0.05716518547 0.1685986991 0.1213726302 0.1283789335 0.07827884709 0.1691274776 0.0759024791 0.1430635426 0.07006725667 0.05261201167 0.04920985068 0.1253864579 0.09844810525 0.1424692648 0.04303945925 0.1068896689 0.05913260844 0.08680515962 0.1047548514 0.09738274658 0.09189625668 0.03539279525 0.04533273225 0.1277212285 0.1150371407 0.05433688778 0.04833080503 0.04983741001 0.1253119773 0.1390740413 0.04371808391 0.09947131029 DL-Stachydrine 2.321217923 0.1890164634 1.254643511 1.179669786 0.1414188301 0.1785986056 0.9158411482 0.3371134071 2.722352903 0.2300242331 0.3108422285 0.3645387702 0.4102332653 0.3170259988 0.2485549885 0.2037914573 0.4639300112 0.3040566575 1.014806364 0.2036129408 2.267610632 0.4294779586 0.4433955651 0.3999424626 1.455793861 0.5956295508 3.580445723 1.687844883 0.5256879072 0.7001707603 3.316326947 0.3038183573 2.245761381 0.1633060274 0.4550211139 1.538549145 0.7443351423 0.6137225566 2.57535407 1.853149021 1.972574703 0.2280360445 1.911534562 0.4639631118 1.47618728 1.549326639 1.686664189 1.33337285 2.634122006 1.922906653 DL-Tryptophan 0.952028017 1.020614809 1.618933624 1.252476184 0.9182991792 1.287097815 1.531587489 1.162966894 1.103025265 1.073060419 1.406872794 1.059433663 1.380839625 1.258787267 0.863487941 1.02802046 0.9802032415 1.116512044 0.9472432355 1.065670515 1.67065882 1.15760484 1.079049196 0.9289143237 1.29763664 0.8903045155 1.102510552 0.5004920422 0.6676264688 0.7127295136 0.9958179895 0.6937714054 0.3890475937 0.6739074008 0.6654083953 1.093679223 0.6826669394 0.9918917579 1.030119354 0.6593142798 0.7061338754 0.5984037041 0.6107913158 0.7475823912 1.060730179 0.789978472 0.65692417 0.7640339621 0.802914049 0.7071707807 DL-α-Aminocaprylic acid 0.06971643605 0.005743503951 0.04018753515 0.02216253995 0.01492104481 0.03698618236 0.08090036563 0.0309330318 0.02055544208 0.01301993198 0.01637036857 0.01613999671 0.02394082631 0.03633760738 0.01164420018 0.0006458789565 0.0002755166856 0.0001674013573 0.01228377544 0.02931676789 0.1009848257 0.02115196266 0.01108507886 0.06522125121 0.01902519284 0.1544726667 0.1257340964 0.1058537953 0.05705598404 0.05901612298 0.1868004186 0.1048195333 0.1158779309 0.01898867726 0.1336964058 0.3183300145 0.1152283983 0.06306678181 0.05722652396 0.02365556095 0.149393064 0.06283721121 0.08893818723 0.08330136118 0.08014412417 0.07776772208 0.1223641828 0.2789679587 0.08920508426 0.1933194779 D-Sphingosine 0.00329113306 0.003564501163 0.004035423265 0.004554644004 0.002436815158 0.001369770639 0.002106625085 0.00138234178 0.004300029034 0.002668952797 0.003226577304 0.002049254198 0.00360387824 0.003781298289 0.003343883494 0.004832008351 0.004486774499 0.004684087579 0.0030446623 0.002911681324 0.00457258297 0.01159109748 0.009903043348 0.006480325734 0.002400554764 0.001966953383 0.002181907975 0.001395436021 0.003087749812 0.01017529 0.005322739537 0.005374335293 0.003552030426 0.004457601691 0.004898346277 0.005444586828 0.006171898407 0.004591891893 0.004246302508 0.008266610555 0.005950008794 0.007354605375 0.00812124964 0.006299479231 0.002704559036 0.002440653573 0.002634708592 0.004813654035 0.002101731635 0.001272978207 Hexadecanamide 0.2381405875 0.1407738241 0.1203372639 0.3058672648 0.3272622295 0.08668873556 0.1812830131 0.1058772159 0.1635034496 0.1220763138 0.2099657862 0.08557531277 0.4292308273 0.2596283221 0.2125021225 0.4043299901 0.2375991909 0.4669144267 0.2013861889 0.2061638825 0.625579021 0.213772046 0.5269638134 0.5270348632 0.1036032786 0.1507054319 0.04162731486 0.09983019672 0.2597642108 0.4375485166 0.7658972186 0.4332876782 0.6073195568 0.3533066506 0.4130194248 0.4667840267 0.2329424257 0.6227021969 0.3465206503 0.2081229254 0.4765924502 0.2770327964 0.2489953747 0.4547500809 0.5425391148 0.1713593568 0.2798742366 0.2630529522 0.3664678416 0.1340468114 Hexanoylcarnitine 0.002754739783 0.009334932562 0.005004401131 0.008700625418 0.008793542755 0.001920691711 0.005599967296 0.003775523228 0.002237346558 0.004547641913 0.002509501416 0.002116244755 0.004920955147 0.003087750891 0.006676537781 0.003865154234 0.003022505527 0.006525626535 0.002551869228 0.008983509318 0.002972764865 0.004756527227 0.004698556979 0.002140569807 0.001781676952 0.002139715854 0.006352981177 0.002311758983 0.002460787269 0.006675557857 0.003552460224 0.01350482714 0.005939227307 0.00493086043 0.002616108957 0.004874149853 0.00296812834 0.009435171088 0.006855789917 0.003395734851 0.007640253762 0.01041960931 0.003198582676 0.002936450013 0.003038671443 0.005561738774 0.005871128651 0.01918052478 0.00605611342 0.005929368472 Hippuric acid 0.004530473965 0.006198144184 0.01533392292 0.003193765253 0.01752064881 0.01393136162 0.003740909159 0.00875899231 0.01029215098 0.00519964005 0.004607848887 0.02620781164 0.01506365176 0.01714324111 0.005445762459 0.003356777801 0.008991642839 0.009626427679 0.005865321126 0.004643199246 0.02100326881 0.02048935751 0.006559043855 0.04065658659 0.005830765513 0.001176850654 0.02319852106 0.01432478016 0.007697199908 0.005745202625 0.001595159688 0.005038321718 0.0007519428934 0.002047917124 0.000984472695 0.08823363964 0.009974679288 0.01273806226 0.006721377666 0.008903187943 0.02393438681 0.0002020385644 0.004788135884 0.001383644677 0.001000889791 0.01058066369 0.004376987005 0.006235579982 0.03727056621 0.03063858777 Hypoglycin A 0.001258022312 0.0006721052324 0.0001105315692 0.0002753223088 0.0007231734121 0.0004671964159 0.0002190199495 0.0009119694702 0.0007303815649 0.0003246621822 0.0004014685657 0.0005513248418 0.0006782874333 0.0002777482786 0.0002929524369 0.0009241431589 0.0007631607009 0.0001211092464 0.0001168128416 0.0005171535533 0.003628450887 0.002613031572 0.003995253244 0.005863458124 0.002243769093 0.0005634822755 0.000984634465 0.001047221872 0.001189696383 0.002251120328 0.006485511705 0.005089635394 0.001960798517 0.002239744565 0.00220308244 0.004981187205 0.004247562698 0.003902064766 0.005657382741 0.009758572457 0.007487793289 0.002391567048 0.002119203363 0.003966889057 0.002239837197 0.002424950022 0.0007114878674 0.001633807799 0.007869638394 0.003891142492 Hypoxanthine 0.09133977084 0.2096842721 0.1518674443 0.100985238 0.138658988 0.149051777 0.2672761648 0.210315267 0.07295666045 0.2952894286 0.3565206409 0.1708928547 0.2572345996 0.1720257933 0.1249173605 0.2135723366 0.2220245748 0.2023366368 0.1166442921 0.1084151352 0.2174332297 0.1565724401 0.164462646 0.147086111 0.1425036324 0.2152670328 0.1004356662 0.1525735329 0.140081833 0.1287773509 0.146568129 0.1710998692 0.1556113635 0.1944938102 0.2362577823 0.3466000901 0.3976548329 0.3713760825 0.3561661053 0.3003608209 0.4106917659 0.2217576534 0.0810664012 0.1997131098 0.1762975186 0.1760258028 0.1829634871 0.1932759986 0.4034526168 0.3641670329 Indole-3-acetic acid 0.001953898685 0.003522273159 0.003236874558 0.004034759111 0.006139988444 0.003902258371 0.003959398183 0.002993083866 0.007360782323 0.002116960265 0.001572191955 0.003253481297 0.005710902555 0.003370039637 0.002618134839 0.001719249163 0.002080814987 0.002162296209 0.002019764689 0.0016215666 0.007067637272 0.009522747106 0.002619069056 0.002853626889 0.001445934991 0.006145721503 0.001768397182 0.004936816967 0.006737123779 0.00989576673 0.00190369012 0.02709461506 0.002252202181 0.001173272315 0.002229093113 0.003603505393 0.001579664637 0.002135748992 0.001734966823 0.001301740953 0.007329199402 0.000875991101 0.00491135027 0.002643490852 0.001931976722 0.001766294232 0.001133844987 0.002847389103 0.001710258595 0.007770755215 Inosine 0.01621856694 0.02960729924 0.02830043352 0.009835406457 0.005656053756 0.01650860826 0.01637547008 0.009694071469 0.009433803401 0.02952559072 0.01480727876 0.003666941158 0.01064447964 0.008370229259 0.002673215243 0.004281499996 0.0099813307 0.004121944128 0.005800594247 0.006133311161 0.008936576056 0.005582886384 0.009944481388 0.0005480233921 0.02426425273 0.02995332174 0.0106434603 0.01076696245 0.006949536775 0.002642954985 0.002862516665 0.009154484599 0.01557238637 0.01963071152 0.02523687602 0.02865759775 0.01800452191 0.05948641871 0.03917031863 0.06494193548 0.03128168336 0.001190520929 0.006108424749 0.01918390445 0.02384024168 0.05170342595 0.01381905752 0.02556521787 0.05421461379 0.03157899793 L(-)-Carnitine 0.3580842453 0.7958650507 0.4873300621 0.6243749843 0.8040412046 0.02643425873 0.6141493034 0.6426263127 0.3710586691 0.2693994276 0.02783704999 0.02069167097 0.394702599 0.6842798494 0.02911578412 0.01526311842 0.02313850345 0.01020967293 0.556888744 0.8419404459 0.5974631362 0.8092056532 0.6626513575 0.6473061087 0.619017836 0.5261895504 0.4607542138 0.3121296013 0.5327777204 0.7161156301 0.4096660086 0.01600395792 0.3220043127 0.02113982226 0.509182687 0.02428236503 0.03365343076 0.6759507085 0.3682763439 0.2369316355 0.4582109718 0.01985720886 0.01981206682 0.02203642312 0.01140596513 0.4856024436 0.4640878211 0.4596405658 0.3376347915 0.565952828 L-(-)-Methionine 0.2823402414 0.2687646413 0.4362285229 0.3459890694 0.2149168544 0.3415070667 0.3168028723 0.313220542 0.4668098613 0.208405658 0.4058030961 0.3151493583 0.3571006654 0.3254692295 0.274336841 0.206721998 0.2171309133 0.3458150239 0.2554853507 0.2843316709 0.3466770042 0.1847736904 0.2544112117 0.2439067756 0.394410898 0.2562415783 0.3024267589 0.1796287482 0.1228658309 0.2183280301 0.2105088199 0.1908968613 0.1654763412 0.2232902228 0.2264393242 0.2639470168 0.1472333469 0.2307594499 0.2770513538 0.1201329292 0.3662591746 0.2149249395 0.254627756 0.2320096968 0.2723629722 0.159352885 0.2050671585 0.2193365385 0.1555798493 0.1848472998 L(+)-Ornithine 0.01482558648 0.01226276224 0.01231212356 0.01932189163 0.01481896964 0.007274746832 0.009396935028 0.006496395392 0.01536900409 0.009142550885 0.009482458245 0.01403239182 0.006959740273 0.01736270105 0.008749422611 0.01009317752 0.01056725433 0.01904478541 0.01104288035 0.005560490636 0.01397075902 0.0212956561 0.01414591826 0.02295189251 0.0162975949 0.01575321155 0.02744507086 0.006423779554 0.01291631636 0.03446749849 0.01825655772 0.02508844218 0.01128487186 0.01631496011 0.008771453743 0.01051176166 0.00959728308 0.01083795947 0.02079087744 0.008680430249 0.008994404349 0.03757347281 0.01190471382 0.01736580664 0.004635474028 0.0112417073 0.01340405708 0.032384216 0.02796704837 0.01426437769 Leucylproline 0.0482785334 0.1366956124 0.09646630554 0.1160769406 0.05871038346 0.07864625558 0.07689314928 0.07044766715 0.07366070126 0.0723363814 0.07683905326 0.0885099434 0.04563748044 0.08520461353 0.07135745265 0.04138315542 0.04284015626 0.06808693508 0.05508549744 0.09109562101 0.06421573481 0.0904793077 0.06045492319 0.05421330558 0.08394234787 0.0647371995 0.06005220827 0.05116874575 0.05690153458 0.06354339353 0.05717429376 0.0450489472 0.06494239465 0.04837246925 0.0833947886 0.07430223439 0.0400291612 0.07187108376 0.06176317254 0.0419216894 0.070257154 0.044193702 0.03995586901 0.06508440766 0.07983563517 0.09922086752 0.0591938143 0.07991918403 0.1087303605 0.1358696488 L-Histidine 0.01382370354 0.01263948035 0.01228923076 0.01678530243 0.009652532808 0.01249334813 0.02243515996 0.0333668629 0.006191372821 0.02342028204 0.05311721467 0.02784319471 0.01907047352 0.0180749579 0.02585684571 0.01626736834 0.02459251026 0.009978824923 0.01141969705 0.0153409648 0.01197442686 0.01792275534 0.0127725783 0.02045084802 0.02159457935 0.08826133209 0.01142668336 0.02262014515 0.03097112791 0.07620280661 0.03549651226 0.1937590516 0.008882089433 0.02602250348 0.08663231628 0.01162902969 0.01115387976 0.02442742307 0.03363462957 0.0136315204 0.05130131404 0.03450087029 0.08700690541 0.01490876914 0.01608821069 0.01785807739 0.02169884335 0.15691935 0.01020179854 0.02221048629 L-Isoleucine 0.9813203735 1.406436378 2.774473758 2.34256841 1.162279931 1.345864807 1.556984533 1.050751198 1.279661458 1.052056099 2.054889554 1.472463192 1.635981471 1.290478691 1.148634332 0.9492379231 0.7645200332 1.043098421 1.107438277 1.593723914 2.147045955 1.672020155 1.038941481 1.136536259 1.684816092 1.319233098 2.514662666 0.8017384108 0.7293397555 2.086290821 1.802044826 0.9998190421 0.7969535936 0.8885046129 1.14163164 1.868317989 0.8826254894 1.274244802 1.634617084 0.7680456822 1.080019675 0.8143977064 1.526810991 1.266231342 0.9204526433 0.8641916641 1.113535033 1.297451077 1.267275255 1.024817082 L-Kynurenine 0.02219649789 0.02614005215 0.05106844503 0.03528801235 0.03810585543 0.02897214348 0.03266570667 0.02745155229 0.02742208099 0.02378941864 0.03822273735 0.03361635512 0.0256793292 0.03492610553 0.01948437579 0.02133282048 0.02043668736 0.02056642664 0.02336611763 0.02440569407 0.03480845163 0.04869444501 0.02447808105 0.02138991964 0.03148146383 0.05419839954 0.02709444104 0.02213833054 0.02796942033 0.0247938157 0.02550886392 0.02728286011 0.02587128602 0.02286461801 0.0291640956 0.03902916915 0.02881608114 0.02401006533 0.02747546133 0.03572225683 0.02357407066 0.02168789672 0.04001191971 0.02205491408 0.03179858053 0.05717234892 0.01545517714 0.01641685964 0.04480405383 0.06400967718 L-Norleucine 2.303964027 3.051977028 5.70021685 4.437600565 2.342899617 3.082825626 3.624541585 2.595006259 2.660649659 2.792733106 4.512489166 3.239304146 4.55301467 2.887011603 2.511512381 2.47147711 1.974766452 2.806428197 2.36296315 3.524660578 4.054698394 3.573019698 2.625616808 2.706944349 3.503686386 3.256695396 5.374289158 1.905753399 1.914665231 3.39296941 3.90604066 2.046207406 2.281806344 1.969924329 2.547813852 4.093244494 1.943179564 2.749304495 3.262734483 1.979704385 2.460325514 2.335345191 3.040587751 3.02653363 2.229836759 2.353417081 2.63091482 3.205359999 2.439663745 2.220048595 L-Phenylalanine 1.62260681 1.551163337 2.675329521 1.769357045 1.707747107 2.739114982 2.447053931 2.021348404 2.432747727 1.734258864 3.009671432 2.402150213 2.387470869 2.084004048 1.365717122 1.647773592 1.66876416 1.736136069 1.809585385 1.707020243 2.249981697 2.423823582 1.570277825 1.959561775 1.99923047 1.769628074 2.286464295 1.089048318 1.310156561 1.501374848 2.053170209 1.124961485 1.859978882 1.456241177 1.389805237 2.278462553 1.375961757 1.847763473 1.709774678 1.368581662 1.283642381 1.603508726 1.996098676 1.814977387 1.768630047 1.259873442 1.385980753 1.23437708 1.820960042 1.422415253 L-Threonine 0.0776136825 0.04309740105 0.04112603596 0.04855111166 0.04296153013 0.04737531293 0.1125886906 0.06003406362 0.08369688531 0.03090042388 0.05550570996 0.04322785305 0.07197573056 0.06075131464 0.03712023902 0.04564300659 0.02674783562 0.02814767722 0.05495725992 0.05786529396 0.07479280584 0.0518603646 0.05912805991 0.1050334403 0.05819705631 0.06032914961 0.1056549968 0.07012202923 0.0568497814 0.08074523728 0.0993032739 0.1364895985 0.08727725984 0.07727108271 0.06458200184 0.07437159676 0.08128743792 0.04557356718 0.09316190717 0.05313863122 0.0628221685 0.07692354792 0.06500017914 0.09093738312 0.08605880373 0.07037937637 0.08279962655 0.06189491086 0.06331752992 0.06017236454 L-Tyrosine 0.7557529397 0.724466798 1.497893291 0.9337436488 0.7391712881 0.9297871098 1.081100233 0.8610925136 0.8672427377 0.6682572686 1.411094624 0.9072724316 0.9031314414 0.7466982497 0.5486289319 0.4860105859 0.4967445461 1.034478579 0.80395449 0.5377604043 1.254400473 0.8054485714 0.4916215868 0.8556755434 0.9851422671 0.8122478177 1.134972265 0.4111771527 0.5430859007 0.7669654188 1.056129232 0.5118108985 0.6065608009 0.7185016162 0.6924131215 0.892559797 0.6275145505 0.6835152434 0.8721696509 0.4362629431 0.4738175095 0.5545924688 0.751392609 0.9455237658 0.6910159725 0.4330748151 0.7169004464 0.5085965325 0.7310204402 0.5025155014 L-Tyrosine methyl ester 0.004750830729 0.0008982862395 0.01382007928 0.001786672661 0.001685832542 0.002958938858 0.005065906565 0.002531942684 0.002569009671 0.001525606163 0.002257934309 0.001660380201 0.002012722242 0.002171812239 0.001016484311 0.00006838840629 0.00006763181 0.00005125243474 0.001654707086 0.001741257086 0.006942892239 0.002145745239 0.0009086871494 0.01399440675 0.001991733713 0.007694064405 0.00535956568 0.003834584736 0.003385709282 0.004278997463 0.009239236626 0.004240917799 0.004562840302 0.002169170304 0.006370412188 0.00843411872 0.005807358384 0.002964460512 0.003768138334 0.002096721533 0.004692345645 0.003814688746 0.005932422834 0.00605774513 0.005324325039 0.003381851692 0.005416332496 0.008093946982 0.006009910763 0.007046276381 N8-Acetylspermidine 0.003357715882 0.005087663468 0.01330324128 0.004673782966 0.004155464361 0.004463914738 0.003721160038 0.002417874165 0.004308769218 0.003126523404 0.007656063016 0.004337320261 0.003279583876 0.004484899942 0.004244789263 0.001819498519 0.00325223402 0.004265740865 0.004559670987 0.00280893949 0.003851017409 0.008779317786 0.006034417151 0.006181561431 0.01322725899 0.0148428427 0.007501128086 0.0210604939 0.00668979542 0.007072768539 0.008234969604 0.008297184885 0.01873290232 0.01569390574 0.00751912912 0.01631123541 0.003170030541 0.006935316781 0.02561107164 0.009923815699 0.01399702276 0.006137184576 0.01872095557 0.007536963887 0.02096064632 0.01370781722 0.006943105582 0.0265109864 0.02805184057 0.00813314821 N-Acetyldopamine 0.01515269021 0.004048627748 0.01382007928 0.007003237456 0.007352336279 0.01078536218 0.01657032651 0.009582945379 0.009836996241 0.004798301434 0.007760979859 0.008415087168 0.007062862529 0.007951208817 0.003878707491 0.0004417401407 0.00008002441124 0.00005262328263 0.006765262413 0.005121497232 0.02104135364 0.005555759696 0.00338908574 0.01399440675 0.007837138344 0.0201813626 0.0134869224 0.01102230065 0.009824023243 0.01099182851 0.02420174313 0.01243822397 0.01356958927 0.007819660244 0.01647938132 0.02233162434 0.01599657542 0.008814050586 0.01110733105 0.004589846072 0.01203521505 0.008952767844 0.01385346726 0.01999829525 0.01694256284 0.01052069207 0.01517229494 0.01780192826 0.0149833958 0.01345870728 N-Acetyl-L-leucine 0.01770971311 0.01388148883 0.002045552219 0.003443195384 0.008752631131 0.003360608076 0.006170726731 0.009512660665 0.006469558507 0.004991638245 0.009103436104 0.00623785246 0.008911709057 0.009543559136 0.005053718421 0.01121888579 0.007274004894 0.003611282665 0.002531372658 0.007909838177 0.0665973378 0.04374165719 0.04638689946 0.09316411745 0.03166120823 0.01413459556 0.01825217942 0.02223704349 0.01878829193 0.03035478737 0.08588570092 0.06746292964 0.02736911388 0.03182422349 0.02255464609 0.06484178361 0.0578875427 0.0553331878 0.07579483719 0.1353870075 0.09714981977 0.03791225442 0.02625055708 0.05211300905 0.02983591503 0.03076997894 0.01264108019 0.02493379308 0.1069208424 0.05813491911 N-Acetylornithine 0.01754004538 0.009840046158 0.03047601276 0.003290662671 0.003747655053 0.003277587258 0.01947281726 0.005058322437 0.004713018812 0.001652946542 0.0003356592457 0.01453831392 0.004005995427 0.005945796858 0.002532910071 0.007968005496 0.01042804612 0.006235270744 0.00434785695 0.005929941298 0.01588103924 0.0009742203228 0.01074938604 0.02096986009 0.00317729958 0.03233680081 0.01383885842 0.03864735442 0.0192666451 0.008994332922 0.02831236684 0.04241670754 0.03845369561 0.00428724343 0.03110639598 0.0281228859 0.02185418842 0.01055853218 0.01035475732 0.004282535859 0.02145626323 0.03221855331 0.02020293192 0.02521106626 0.03119730311 0.02857146156 0.05415739417 0.05188590233 0.01484078861 0.03151592786 N-Acetylserotonin 0.009690350737 0.002077039201 0.005782702717 0.003975764773 0.003535256476 0.006628829859 0.01201282139 0.005429804267 0.005606787758 0.003718974336 0.003441288382 0.003443359636 0.005378348432 0.006139534172 0.002668103861 0.0002233380179 0.00008217330292 0.00006904789177 0.00296845894 0.004574993955 0.0157414574 0.004106764028 0.003451132235 0.007056878834 0.003963862008 0.01227052796 0.007207886799 0.006614873596 0.006304012545 0.005563255552 0.01231492088 0.008661259178 0.004355917876 0.003238788713 0.008307642517 0.01523199219 0.009037852412 0.006959598862 0.007312968431 0.003682454113 0.009524860737 0.00573420292 0.006181650334 0.004907202887 0.01199126599 0.008887735869 0.007453042596 0.01455600526 0.008837613453 0.01451668353 Nicotinic acid 0.0003229456692 0.0002319602755 0.0002494800136 0.0002574595487 0.000192852 0.0002757697326 0.0002651806633 0.0004549263447 0.0003040134774 0.0002943046167 0.0002286219947 0.0002011871016 0.0004014266881 0.0002347941525 0.0004914631529 0.0003976638226 0.0001900449711 0.0001887277996 0.0002206408103 0.0002568903153 0.0002865957472 0.0002698422775 0.0002217651065 0.0003169015856 0.01285332401 0.03745731187 0.003838872864 0.07666473767 0.06478368584 0.0003240947838 0.01525512589 0.08571679517 0.006358969019 0.002884238572 0.08678474154 0.003192812205 0.08880029062 0.001154866686 0.009125778404 0.006621011712 0.06343195177 0.006697141524 0.04994956116 0.1425765168 0.1173323207 0.2905032198 0.00688774132 0.04890337648 0.03295104605 0.06832513153 Nicotinuric acid 0.06767439331 0.07102785906 0.06904184561 0.07103860325 0.07593416042 0.0774004865 0.09164546458 0.07795883933 0.07259817236 0.07392603127 0.07665381884 0.07738997803 0.07385284752 0.08162779924 0.07247706627 0.07606098789 0.07455734572 0.08186049315 0.07070423337 0.06945055411 0.07213176477 0.06895116776 0.07169658515 0.06822139448 0.07811909921 0.06925784861 0.07463746885 0.07719853767 0.0677101199 0.07005805649 0.04705158813 0.07380485116 0.07419463523 0.07631114099 0.07153525289 0.07846718087 0.07301361832 0.07445625715 0.0770169212 0.08170796037 0.07570652382 0.07761796252 0.0639450145 0.07199750632 0.07036026506 0.07190976175 0.07226224215 0.07074648609 0.07067091452 0.0746169442 N-Phenylacetylglutamine 0.006514895331 0.01395669842 0.02812197312 0.009502216116 0.04813851919 0.02438447307 0.02100642449 0.05010052229 0.05306756291 0.01446093402 0.01211042602 0.04997020894 0.03601669251 0.05582895613 0.0222932434 0.02746808414 0.02907378999 0.01552671966 0.02667434617 0.01661253152 0.02972578066 0.0762026799 0.006984385794 0.05004242217 0.01379837195 0.005181853075 0.03059910562 0.04645155412 0.03488735451 0.0143151766 0.003166740832 0.0218365013 0.01145571004 0.01805824267 0.02093157594 0.009443232822 0.03742023581 0.01257401326 0.003608020187 0.009488038716 0.02888772736 0.01095228444 0.02340125946 0.009853625779 0.01193938636 0.01069145625 0.02785506893 0.04057077052 0.09530438799 0.3180328182 Oleamide 2.36552155 2.925960705 2.756306438 2.667310761 2.431193211 0.8450399863 1.658376858 1.310798617 1.90821862 1.272168124 2.536058544 0.9317087601 4.107011171 2.434257617 1.944084428 3.680977268 3.017350135 3.673745554 1.774570285 2.081303112 3.538031054 2.623226762 3.692273842 5.469197085 0.9556136607 1.139974754 1.682664791 0.9557166847 2.39955485 3.756850407 8.271147392 4.985602729 4.381625933 3.234786471 4.325798342 3.156147268 1.60947682 3.083780069 4.121109182 1.228379623 3.421311837 2.502490343 2.691015901 3.10855917 6.768281762 1.280976 2.572362745 2.746047614 2.190785628 1.128160831 Palmitoylcarnitine 0.01343233922 0.03853896474 0.0214808358 0.03659234187 0.05323090794 0.005421109148 0.01287622689 0.004293666234 0.01553697628 0.01119716556 0.009192718363 0.005330601315 0.02266457426 0.009785088802 0.0262367846 0.01902966286 0.01943463776 0.0286928721 0.01946360355 0.02316605201 0.02004685651 0.0159524914 0.0200813348 0.01438267977 0.006094314709 0.01363307752 0.02701055482 0.006310767968 0.01126858839 0.03241559169 0.02367517007 0.02245146189 0.02072931263 0.03979285474 0.0233772301 0.02375275942 0.01057604364 0.03051411097 0.03010099526 0.008290140563 0.03489884621 0.03518435241 0.0251967005 0.01990490518 0.02739005426 0.01811070207 0.01833716265 0.02485092415 0.01712208524 0.01163353287 Piperine 0.001759726262 0.001827985854 0.007328835501 0.003152502638 0.001524326928 0.001831350553 0.001000569745 0.00324768818 0.007493919861 0.0001929638125 0.004713606619 0.0001368510925 0.001576092387 0.005584963926 0.0231084511 0.0077492758 0.005048440919 0.005267072657 0.0001532205853 0.005036297054 0.003277593696 0.000180827146 0.0001700852124 0.003523370198 0.0001259026021 0.0001834017448 0.0001748376182 0.0001375664859 0.000176130567 0.002200579651 0.0004575313353 0.0006686145251 0.00170311528 0.001246109628 0.001129959498 0.0001344188182 0.002190211887 0.002356143516 0.004233533957 0.002441182903 0.0001502199196 0.000193528928 0.04070658016 0.005257917107 0.0001824502736 0.002345225976 0.005000733535 0.0001421542093 0.0001965193391 0.0001306177605 Pyridoxine 0.003175752477 0.004292983284 0.004514312532 0.00477870834 0.002897342784 0.003893667742 0.003626004274 0.005213873608 0.004380292473 0.005308335831 0.003010003136 0.004026142615 0.002269754674 0.004990968337 0.002913596316 0.003197992587 0.004819450016 0.001945717327 0.002099473209 0.001972582158 0.003329632787 0.004923755277 0.003761755997 0.00152536157 0.004654756517 0.001419420798 0.00120698769 0.001893308908 0.001656308263 0.004456169733 0.003556401326 0.001937652643 0.001490498973 0.004026888056 0.004106026912 0.002693824454 0.002480211751 0.00313006346 0.003647856968 0.002480486503 0.002830477404 0.001480304128 0.002100185934 0.002691154755 0.003219545057 0.003060890129 0.002118076948 0.001483892726 0.001501066534 0.001834828006 trans-3-Indoleacrylic acid 0.4436457393 0.4729380408 0.7524628069 0.5873409906 0.4455254052 0.6893900478 0.8121371567 0.5935916466 0.5412861673 0.528546575 0.6928011045 0.5545501208 0.6850234505 0.6379240112 0.4419963654 0.5153510567 0.488376508 0.553251211 0.4429533419 0.4743028352 0.7971451326 0.5393628265 0.5283551916 0.4627198158 0.6462597329 0.4015047545 0.507634295 0.2731214492 0.3258583315 0.3330621713 0.4712971081 0.3470437442 0.1877542232 0.3130425617 0.334967727 0.5544322317 0.3535427954 0.5057386978 0.5190209759 0.358075344 0.3665352931 0.2868709925 0.2762160656 0.3665555021 0.4857695045 0.3654407291 0.3200449599 0.3551461026 0.3946911582 0.3540833356 Trigonelline 0.1858992358 0.4619438114 0.01568549211 0.07146217538 0.1193263071 0.01192922638 0.005399295076 0.1038118134 0.2098043093 0.09439476043 0.04723205983 0.008257946875 0.07389691976 0.01938613042 0.008957058028 0.01786833674 0.09948723307 0.09804431299 0.05122310284 0.0374093729 0.02159522681 0.03610738705 0.07124687734 0.1303519599 0.01908694845 0.04318414729 0.01160666318 0.06288894948 0.1222404376 0.009703003155 0.02944666902 0.0333384507 0.002351925922 0.001809462679 0.06219128632 0.02674364993 0.09394354808 0.03374945992 0.01759903238 0.002146428388 0.007214237134 0.01329844859 0.01784590452 0.009514423116 0.01025315143 0.1049099185 0.0165820039 0.0596674276 0.009116764032 0.1035760287 Uric acid 0.009464133134 0.07887595653 0.01947892388 0.07750882864 0.01399148206 0.01875583273 0.01604347579 0.01556493474 0.01831360619 0.1641858298 0.04761220367 0.0501768748 0.02076306561 0.04399290219 0.1355083318 0.2477077824 0.3615591273 0.2986537146 0.0112480735 0.04626943128 0.02063672375 0.02268563877 0.01758083884 0.003921827173 0.2820300394 0.03002399907 0.01679083939 0.04544566268 0.03137008166 0.08958021247 0.02613493799 0.03799135065 0.04964386266 0.1560468817 0.03614998024 0.0538711522 0.01772512831 0.05885315476 0.1529126102 0.05141552796 0.05007401811 0.2261632549 0.02945725575 0.03484625043 0.07560823458 0.03143327822 0.04187529652 0.02649255646 0.007366409693 0.0295945602 Urocanic acid 0.003978519617 0.002677719899 0.004895440699 0.0009795803531 0.01003662774 0.004307957276 0.008135072474 0.005315961466 0.008492679368 0.003340176519 0.004158618362 0.00476357124 0.003945557435 0.003145266424 0.002659662067 0.004135833303 0.003644767658 0.002914123554 0.006738842855 0.02884551432 0.005210916445 0.005067009974 0.003993551808 0.006731504547 0.008140779518 0.004780363294 0.004390737319 0.007419950025 0.006310137825 0.004697987417 0.003333659873 0.004204174723 0.004768913314 0.008982510151 0.006070956811 0.006692095521 0.01072940114 0.01377502366 0.01867499105 0.0274479947 0.001292189953 0.009090063119 0.002955488758 0.002401577346 0.01310096242 0.009866238692 0.02741959297 0.003585264584 0.00576922391 0.004217053596 Valine 0.08384863497 0.1148354814 0.1053064958 0.1104260591 0.10500649 0.1248834523 0.08741382341 0.07101106298 0.0366559125 0.1515865891 0.1187302062 0.09889700751 0.08581416344 0.1802376634 0.07604511252 0.1007783045 0.1537473486 0.1613570738 0.06458724293 0.1100363221 0.05250230442 0.1467689942 0.1459399814 0.06244497161 0.1660673114 0.08416425429 0.1662834177 0.06629761204 0.09348186039 0.07210104879 0.1231238635 0.06178377276 0.03640789327 0.06087544672 0.1100648923 0.0918982155 0.1021961505 0.1185230917 0.1153977327 0.06056979876 0.2063571968 0.1095895713 0.09399232347 0.1680298481 0.05999650485 0.1595538153 0.1573528407 0.05785602823 0.1045085404 0.06588923539 α-Aspartylphenylalanine 0.0026663656 0.003929412044 0.001032562848 0.005778390061 0.002552509241 0.003748115845 0.01931475151 0.01204730216 0.009132762941 0.01179902403 0.01620893757 0.04646463847 0.0248571887 0.01387711288 0.004010739868 0.02259276021 0.03119143652 0.02400481705 0.01178365007 0.006282301481 0.01693158129 0.04321839195 0.02873226306 0.02084662041 0.005376012685 0.002648488987 0.002756743756 0.00548874911 0.01762854245 0.04551116808 0.02137695999 0.01117100729 0.03309355198 0.006079450245 0.02007000413 0.01473630508 0.01455989775 0.02384369426 0.009205076453 0.01580195046 0.03187385237 0.04433190841 0.00487870194 0.01652949061 0.006749231635 0.01079811617 0.01551794737 0.007929918591 0.02084063716 0.009822883023 β-Alanine 0.07669140195 0.07247202514 0.08871872791 0.1077548711 0.08902698319 0.10355941 0.07960410989 0.07320370044 0.0859355028 0.06383502032 0.08013787721 0.1344604254 0.05925615507 0.05535719968 0.05426395574 0.05307677977 0.05313292794 0.0624503714 0.07726094957 0.05430268399 0.07685649879 0.08303378461 0.07928674623 0.1018689818 0.09110637668 0.05397161395 0.07402351831 0.0637099719 0.04498005084 0.1292790994 0.0752356105 0.09035683256 0.06900523229 0.04887155752 0.105110752 0.05148544016 0.0556338351 0.05171582248 0.09434895247 0.04857686464 0.04569905879 0.07339578741 0.07491747339 0.06395389285 0.05005483642 0.05637704744 0.05814900541 0.0431892308 0.07136513048 0.05539590096 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Molecular Weight RT [min] PubChem KEGG 1-Methylhistidine 169.08497 0.883 92105 C01152 2-Hydroxycinnamic acid 164.04726 1.949 637540 C01772 2-Oxindole 133.05281 6.695 321710 C12312 3-Phenylpropionitrile 131.07346 5.927 12581 NA 4-Acetamidobutanoic acid 145.07383 1.673 18189 C02946 4-Guanidinobutyric acid 145.08503 1.189 500 C01035 4-Hydroxybenzaldehyde 122.03668 1.95 126 C00633 4-Pyridoxic acid 183.05329 3.068 6723 C00847 5-Aminovaleric acid 117.07882 1.173 138 C00431 8-Hydroxyquinoline 145.05271 5.886 124490106 C19434 9-Methyluric acid 182.04401 1.877 108714 NA Acetylcholine 145.11019 0.954 6060 C01996 Acetyl-L-carnitine 203.11572 1.241 7045767 C02571 Bilirubin 584.26258 16.827 5280352 C00486 Choline 103.09956 0.887 305 C00114 Cortisol 362.20895 8.457 657311 C00735 Creatine 131.06935 0.959 586 C00300 Creatinine 113.05881 0.96 588 C00791 D-(+)-Pipecolinic acid 129.07887 1.19 736316 NA D-(+)-Proline 115.0632 0.969 4025 C00763 D-(+)-Pyroglutamic Acid 129.04251 1.591 7405 C01879 Decanoylcarnitine 315.2409 9.713 10245190 C03299 D-Erythro-sphingosine 1-phosphate 379.24839 11.603 5283560 C06124 DL-Arginine 174.11151 0.882 6322 C00062 DL-Carnitine 161.10501 0.906 10917 C00318 DL-Glutamine 146.06903 0.977 5961 C00064 DL-Lysine 146.10545 0.794 5962 C00047 DL-Stachydrine 143.09453 0.989 12358 C10172 DL-Tryptophan 204.08985 5.885 9060 C00525 DL-α-Aminocaprylic acid 159.12584 4.202 69522 NA D-Sphingosine 299.2824 11.53 3613 C00319 Hexadecanamide 255.25612 15.329 69421 NA Hexanoylcarnitine 259.17839 7.282 6426853 NA Hippuric acid 179.05812 6.479 464 C01586 Hypoglycin A 141.079 5.503 9081 C08287 Hypoxanthine 136.03845 1.288 790 C00262 Indole-3-acetic acid 175.06326 8.089 802 C00954 Inosine 268.08062 3.303 6021 C00294 L(-)-Carnitine 161.10504 1.019 3612 C00318 L-(-)-Methionine 149.051 1.327 6137 C00073 L(+)-Ornithine 132.0898 0.794 3377 C00077 Leucylproline 228.14729 1.394 80817 NA L-Histidine 155.06939 0.868 6274 C00135 L-Isoleucine 131.09452 2.087 6306 C00407 L-Kynurenine 208.08477 4.561 161166 C00328 L-Norleucine 131.09451 2.313 21236 C01933 L-Phenylalanine 165.07888 4.801 6140 C00079 L-Threonine 119.05811 0.896 6288 C00188 L-Tyrosine 181.0738 1.949 6057 C00082 L-Tyrosine methyl ester 195.08962 5.477 70652 C03404 N8-Acetylspermidine 187.16837 0.876 123689 C01029 N-Acetyldopamine 195.08949 5.679 100526 NA N-Acetyl-L-leucine 173.10515 6.22 70912 C02710 N-Acetylornithine 174.10032 0.965 439232 C00437 N-Acetylserotonin 218.10555 6.774 903 C00978 Nicotinic acid 123.03192 1.026 938 C00253 Nicotinuric acid 180.05332 5.332 68499 C05380 N-Phenylacetylglutamine 264.11097 6.513 306137 C04148 Oleamide 281.27187 15.451 5283387 C19670 Palmitoylcarnitine 399.33446 12.6 11953816 C02990 Piperine 285.13645 11.094 638024 C03882 Pyridoxine 169.07381 5.428 1054 C00314 trans-3-Indoleacrylic acid 187.06321 5.885 5375048 C21283 Trigonelline 137.04759 0.956 5570 C01004 Uric acid 168.0282 1.209 1175 C00366 Urocanic acid 138.04282 1.552 736715 C00785 Valine 117.07878 1.283 6287 C00183 α-Aspartylphenylalanine 280.10585 5.961 93078 NA β-Alanine 89.04759 0.891 239 C00099 METABOLITES_END #END