#METABOLOMICS WORKBENCH debbyreed1_20180420_083528 DATATRACK_ID:1389 STUDY_ID:ST000967 ANALYSIS_ID:AN001581 PROJECT_ID:PR000660 VERSION 1 CREATED_ON May 17, 2018, 1:31 pm #PROJECT PR:PROJECT_TITLE Metabolomics of Mice Cohousing and Microbiota Transfer PR:PROJECT_TYPE Metabolomics PR:PROJECT_SUMMARY For this metabolomics study, we received 86 mice serum samples from Dr. Martin PR:PROJECT_SUMMARY Blaser's laboratory at NYU School of medicine: (a) NOD mice received antibiotics PR:PROJECT_SUMMARY and scarified at age of 15, 23, 42, and 70 days (PAT), (b) NOD mice received no PR:PROJECT_SUMMARY antibiotics and scarified at age of 15, 23, 42, and 70 days (control), (c) C57 PR:PROJECT_SUMMARY mice received microbial-transplant from NOD mice that received antibiotics PR:PROJECT_SUMMARY (Restoration-PAT); (d) C57 mice received microbial-transplant from NOD mice that PR:PROJECT_SUMMARY received no antibiotics (Restoration-control). In this collaboration, we are PR:PROJECT_SUMMARY interested in the metabolic profile differences between PAT and control at PR:PROJECT_SUMMARY different scarified age or restoration experiment. PR:INSTITUTE New York University PR:DEPARTMENT Langone Medical Center PR:LAST_NAME Blaser PR:FIRST_NAME Martin PR:ADDRESS 550 First Avenue, BCD 689, New York, NY 10016 PR:EMAIL Martin.Blaser@nyumc.org PR:PHONE 646-501-4386 #STUDY ST:STUDY_TITLE Metabolomics Involved in Early-Life Single Pulse Antibiotic Exposures - Serum ST:STUDY_TITLE (part II) ST:STUDY_TYPE Timecourse treatment Vs control ST:STUDY_SUMMARY The mice serum samples were extracted and analyzed using broad spectrum GCMS for ST:STUDY_SUMMARY the identification of compounds distinguishing the groups. ST:INSTITUTE University of North Carolina ST:DEPARTMENT NIH Eastern Regional Comprehensive Metabolomics Resource Core (UNC ERCMRC) ST:LABORATORY UNC ERCMRC GCMS Core ST:LAST_NAME Sumner ST:FIRST_NAME Susan ST:ADDRESS 500 Laureate Way, Kannapolis, NC 28081 ST:EMAIL susan_sumner@unc.edu ST:PHONE 704-250-5066 ST:NUM_GROUPS 10 ST:TOTAL_SUBJECTS 86 ST:NUM_MALES 30 ST:NUM_FEMALES 56 ST:STUDY_COMMENTS groups include FRDA samples, Control samples, FRDA pools, Control pools, and ST:STUDY_COMMENTS Total pools #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - BS_50 Group:Control15 SUBJECT_SAMPLE_FACTORS - BS_51 Group:Control15 SUBJECT_SAMPLE_FACTORS - BS_52 Group:Control15 SUBJECT_SAMPLE_FACTORS - BS_54 Group:Control15 SUBJECT_SAMPLE_FACTORS - BS_55 Group:Control15 SUBJECT_SAMPLE_FACTORS - BS_56 Group:Control15 SUBJECT_SAMPLE_FACTORS - BS_57 Group:Control15 SUBJECT_SAMPLE_FACTORS - BS_58 Group:Control15 SUBJECT_SAMPLE_FACTORS - BS_43 Group:Control23 SUBJECT_SAMPLE_FACTORS - BS_44 Group:Control23 SUBJECT_SAMPLE_FACTORS - BS_45 Group:Control23 SUBJECT_SAMPLE_FACTORS - BS_47 Group:Control23 SUBJECT_SAMPLE_FACTORS - BS_48 Group:Control23 SUBJECT_SAMPLE_FACTORS - BS_68 Group:Control23 SUBJECT_SAMPLE_FACTORS - BS_69 Group:Control23 SUBJECT_SAMPLE_FACTORS - BS_70 Group:Control23 SUBJECT_SAMPLE_FACTORS - BS_71 Group:Control23 SUBJECT_SAMPLE_FACTORS - BS_7 Group:Control42 SUBJECT_SAMPLE_FACTORS - BS_8 Group:Control42 SUBJECT_SAMPLE_FACTORS - BS_9 Group:Control42 SUBJECT_SAMPLE_FACTORS - BS_10 Group:Control42 SUBJECT_SAMPLE_FACTORS - BS_17 Group:Control42 SUBJECT_SAMPLE_FACTORS - BS_18 Group:Control42 SUBJECT_SAMPLE_FACTORS - BS_19 Group:Control42 SUBJECT_SAMPLE_FACTORS - BS_20 Group:Control42 SUBJECT_SAMPLE_FACTORS - BS_21 Group:Control42 SUBJECT_SAMPLE_FACTORS - BS_22 Group:Control42 SUBJECT_SAMPLE_FACTORS - BS_23 Group:Control42 SUBJECT_SAMPLE_FACTORS - BS_24 Group:Control42 SUBJECT_SAMPLE_FACTORS - BS_72 Group:Control42 SUBJECT_SAMPLE_FACTORS - BS_73 Group:Control42 SUBJECT_SAMPLE_FACTORS - BS_77 Group:Control42 SUBJECT_SAMPLE_FACTORS - BS_78 Group:Control42 SUBJECT_SAMPLE_FACTORS - BS_66 Group:Control70 SUBJECT_SAMPLE_FACTORS - BS_67 Group:Control70 SUBJECT_SAMPLE_FACTORS - BS_28 Group:PAT15 SUBJECT_SAMPLE_FACTORS - BS_29 Group:PAT15 SUBJECT_SAMPLE_FACTORS - BS_30 Group:PAT15 SUBJECT_SAMPLE_FACTORS - BS_31 Group:PAT15 SUBJECT_SAMPLE_FACTORS - BS_32 Group:PAT15 SUBJECT_SAMPLE_FACTORS - BS_33 Group:PAT15 SUBJECT_SAMPLE_FACTORS - BS_35 Group:PAT15 SUBJECT_SAMPLE_FACTORS - BS_36 Group:PAT15 SUBJECT_SAMPLE_FACTORS - BS_42 Group:PAT15 SUBJECT_SAMPLE_FACTORS - BS_25 Group:PAT23 SUBJECT_SAMPLE_FACTORS - BS_26 Group:PAT23 SUBJECT_SAMPLE_FACTORS - BS_27 Group:PAT23 SUBJECT_SAMPLE_FACTORS - BS_37 Group:PAT23 SUBJECT_SAMPLE_FACTORS - BS_39 Group:PAT23 SUBJECT_SAMPLE_FACTORS - BS_40 Group:PAT23 SUBJECT_SAMPLE_FACTORS - BS_65 Group:PAT23 SUBJECT_SAMPLE_FACTORS - BS_1 Group:PAT42 SUBJECT_SAMPLE_FACTORS - BS_2 Group:PAT42 SUBJECT_SAMPLE_FACTORS - BS_3 Group:PAT42 SUBJECT_SAMPLE_FACTORS - BS_4 Group:PAT42 SUBJECT_SAMPLE_FACTORS - BS_5 Group:PAT42 SUBJECT_SAMPLE_FACTORS - BS_6 Group:PAT42 SUBJECT_SAMPLE_FACTORS - BS_11 Group:PAT42 SUBJECT_SAMPLE_FACTORS - BS_12 Group:PAT42 SUBJECT_SAMPLE_FACTORS - BS_13 Group:PAT42 SUBJECT_SAMPLE_FACTORS - BS_14 Group:PAT42 SUBJECT_SAMPLE_FACTORS - BS_15 Group:PAT42 SUBJECT_SAMPLE_FACTORS - BS_16 Group:PAT42 SUBJECT_SAMPLE_FACTORS - BS_63 Group:PAT42 SUBJECT_SAMPLE_FACTORS - BS_64 Group:PAT42 SUBJECT_SAMPLE_FACTORS - BS_74 Group:PAT42 SUBJECT_SAMPLE_FACTORS - BS_75 Group:PAT42 SUBJECT_SAMPLE_FACTORS - BS_76 Group:PAT42 SUBJECT_SAMPLE_FACTORS - BS_60 Group:PAT70 SUBJECT_SAMPLE_FACTORS - BS_61 Group:PAT70 SUBJECT_SAMPLE_FACTORS - BS_62 Group:PAT70 SUBJECT_SAMPLE_FACTORS - BSP_10 Group:Total Pool SUBJECT_SAMPLE_FACTORS - BSP_11 Group:Total Pool SUBJECT_SAMPLE_FACTORS - BSP_12 Group:Total Pool SUBJECT_SAMPLE_FACTORS - BSP_14 Group:Total Pool SUBJECT_SAMPLE_FACTORS - BSP_15 Group:Total Pool SUBJECT_SAMPLE_FACTORS - BSP_16 Group:Total Pool SUBJECT_SAMPLE_FACTORS - BSP_17 Group:Total Pool SUBJECT_SAMPLE_FACTORS - BSP_2 Group:Total Pool SUBJECT_SAMPLE_FACTORS - BSP_3 Group:Total Pool SUBJECT_SAMPLE_FACTORS - BSP_4 Group:Total Pool SUBJECT_SAMPLE_FACTORS - BSP_5 Group:Total Pool SUBJECT_SAMPLE_FACTORS - BSP_6 Group:Total Pool SUBJECT_SAMPLE_FACTORS - BSP_8 Group:Total Pool SUBJECT_SAMPLE_FACTORS - BSP_9 Group:Total Pool #COLLECTION CO:COLLECTION_SUMMARY Serum was collected via standard operating procedures. CO:SAMPLE_TYPE Blood (serum) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY PAT15= NOD mice received antibiotics and sacrifced at age of day at 15; TR:TREATMENT_SUMMARY Control-15=NOD mice received no antibiotics and sacrifced at age of day at 15; TR:TREATMENT_SUMMARY PAT23= NOD mice received antibiotics and sacrifced at age of day at 23; TR:TREATMENT_SUMMARY Control-23=NOD mice received no antibiotics and sacrifced at age of day at 23; TR:TREATMENT_SUMMARY PAT42= NOD mice received antibiotics and sacrifced at age of day at 42; TR:TREATMENT_SUMMARY Control-42=NOD mice received no antibiotics and sacrifced at age of day at 42; TR:TREATMENT_SUMMARY PAT70= NOD mice received antibiotics and sacrifced at age of day at 70; TR:TREATMENT_SUMMARY Control-70=NOD mice received no antibiotics and sacrifced at age of day at 70; TR:TREATMENT_SUMMARY Restoration-PAT= C57 mice received poo from NOD mice given antibiotics TR:TREATMENT_SUMMARY Restoration-Control= C57 mice received poo from NOD mice given no antibiotics TR:TREATMENT treated with antibiotics at 5 to 10 days; vehicle; treated with antibiotics at 5 TR:TREATMENT to 10 days; vehicle; treated with antibiotics at 5 to 10 days; vehicle; treated TR:TREATMENT with antibiotics at 5 to 10 days; vehicle; Treated with poo from NOD mice given TR:TREATMENT antibiotics; Treated with poo from NOD mice given vehicle #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Extraction, Solvent Removal, Resuspension, Solvent Removal, Two-step SP:SAMPLEPREP_SUMMARY Derivatization and Addition of FAME Markers SP:PROCESSING_METHOD Aliquots of 30 µL serum were mixed with 1000 µL of degassed 3:3:2 SP:PROCESSING_METHOD Acetonitrile:Isopropanol:Water solution in a 2 mL snap cap tube. Samples were SP:PROCESSING_METHOD vortexed, shaken for 5 minutes then centrifuged at 4⁰C for 2 minutes at SP:PROCESSING_METHOD 14000rcf. The supernatant was recovered and split into two fractions. Fraction 1 SP:PROCESSING_METHOD (450 µL) was archived and fraction 2 (450 µL) was subjected to complete sample SP:PROCESSING_METHOD processing. Processing continued as follows. Samples were completely dried by SP:PROCESSING_METHOD vacuum centrifuge and reconstituted with 450 µL 1:1 acetonitrile:water SP:PROCESSING_METHOD solution. Samples were centrifuged for 2 minutes at 14000rcf and transferred to SP:PROCESSING_METHOD new snap cap tubes followed by complete evaporation at room temperature by SP:PROCESSING_METHOD vacuum centrifuge. SP:PROCESSING_STORAGE_CONDITIONS On ice SP:EXTRACTION_METHOD (step 1) 3:3:2 Acetonitrile:Isopropanol:H2O, (step 2) 1:1 Acetonitrile:H2O SP:EXTRACT_STORAGE -80℃ SP:SAMPLE_RESUSPENSION Samples resuspended in 200 µL of 1:1 ACN:H2O. Evaporated to dryness w/speed SP:SAMPLE_RESUSPENSION vac. SP:SAMPLE_DERIVATIZATION Formation of methoximes by adding 10µL of 40mg/mL MeOx in pyridine to each SP:SAMPLE_DERIVATIZATION sample. Placed onto Thermomixer for 90 min at 30⁰C. Then FAME retention index SP:SAMPLE_DERIVATIZATION markers and MSTFA added to each sample for derivatization step. Samples returned SP:SAMPLE_DERIVATIZATION to Thermomixer for 45 min at 70⁰C. SP:SAMPLE_SPIKING Fatty acid methyl esters (FAME) #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY GCMS analysis is based on the Oliver Fiehn method CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Leco Pegasus 4D GC CH:COLUMN_NAME Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um) CH:FLOW_GRADIENT constant flow CH:FLOW_RATE 1 mL/min CH:COLUMN_TEMPERATURE 250⁰C CH:RETENTION_INDEX FAME retention index markers C8-C30 CH:SAMPLE_INJECTION 1.0 µL CH:ANALYTICAL_TIME 20 min CH:OVEN_TEMPERATURE Initial Oven Temp100⁰C, hold 60 sec. Ramp rate 20⁰C/min to 330⁰C, hold 5 CH:OVEN_TEMPERATURE min. CH:TRANSFERLINE_TEMPERATURE 280⁰C CH:RANDOMIZATION_ORDER Yes #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Leco Pegasus 4D GCxGC TOF MS:INSTRUMENT_TYPE GC x GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:COLLISION_GAS Medium MS:HELIUM_FLOW 1 ml/min MS:ION_SOURCE_TEMPERATURE 250⁰C MS:IONIZATION_ENERGY 70eV MS:SOURCE_TEMPERATURE 250⁰C MS:DATAFORMAT netcdf MS:PROBE_TIP 1200 MS:SCAN_RANGE_MOVERZ 50-750 MS:SCANNING 20 spectra/sec MS:MS_RESULTS_FILE ST000967_AN001581_Results.txt UNITS:m/z #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS m/z MS_METABOLITE_DATA_START Samples BS_1 BS_2 BS_3 BS_4 BS_5 BS_6 BS_7 BS_8 BS_9 BS_10 BS_11 BS_12 BS_13 BS_14 BS_15 BS_16 BS_17 BS_18 BS_19 BS_20 BS_21 BS_22 BS_23 BS_24 BS_25 BS_26 BS_27 BS_28 BS_29 BS_30 BS_31 BS_32 BS_33 BS_35 BS_36 BS_37 BS_39 BS_40 BS_42 BS_43 BS_44 BS_45 BS_47 BS_48 BS_50 BS_51 BS_52 BS_54 BS_55 BS_56 BS_57 BS_58 BS_60 BS_61 BS_62 BS_63 BS_64 BS_65 BS_66 BS_67 BS_68 BS_69 BS_70 BS_71 BS_72 BS_73 BSP_10 BSP_11 BSP_12 BSP_14 BSP_15 BSP_16 BSP_17 BSP_2 BSP_3 BSP_4 BSP_5 BSP_6 BSP_8 BSP_9 BS_74 BS_75 BS_76 BS_77 BS_78 Factors Group:PAT42 Group:PAT42 Group:PAT42 Group:PAT42 Group:PAT42 Group:PAT42 Group:Control42 Group:Control42 Group:Control42 Group:Control42 Group:PAT42 Group:PAT42 Group:PAT42 Group:PAT42 Group:PAT42 Group:PAT42 Group:Control42 Group:Control42 Group:Control42 Group:Control42 Group:Control42 Group:Control42 Group:Control42 Group:Control42 Group:PAT23 Group:PAT23 Group:PAT23 Group:PAT15 Group:PAT15 Group:PAT15 Group:PAT15 Group:PAT15 Group:PAT15 Group:PAT15 Group:PAT15 Group:PAT23 Group:PAT23 Group:PAT23 Group:PAT15 Group:Control23 Group:Control23 Group:Control23 Group:Control23 Group:Control23 Group:Control15 Group:Control15 Group:Control15 Group:Control15 Group:Control15 Group:Control15 Group:Control15 Group:Control15 Group:PAT70 Group:PAT70 Group:PAT70 Group:PAT42 Group:PAT42 Group:PAT23 Group:Control70 Group:Control70 Group:Control23 Group:Control23 Group:Control23 Group:Control23 Group:Control42 Group:Control42 Group:Total Pool Group:Total Pool Group:Total Pool Group:Total Pool Group:Total Pool Group:Total Pool Group:Total Pool Group:Total Pool Group:Total Pool Group:Total Pool Group:Total Pool Group:Total Pool Group:Total Pool Group:Total Pool Group:PAT42 Group:PAT42 Group:PAT42 Group:Control42 Group:Control42 _1_5_anhydroglucitol 711.7864912 642.7698313 603.558425 673.4775271 508.7024274 721.7167511 638.4044972 993.6375652 837.4760299 1851.678991 1256.233074 494.5892713 956.2806305 1023.256288 494.0064791 799.1382491 650.5693567 944.8120463 1292.085233 689.537254 1152.691396 1064.274947 1073.040336 774.3740547 1346.010124 775.9825354 1066.53628 989.5897874 613.3244621 549.4599348 654.1566379 479.2151289 686.8199256 915.7256961 1019.051416 1415.880934 1108.117321 1263.212523 732.5374467 931.5702992 1037.72008 1334.131356 819.7068972 601.4727074 1025.428384 648.3486276 641.8040314 810.979973 627.2384634 874.6720074 1035.537619 733.7922294 857.8063026 1307.440734 1002.848282 627.189853 910.8877335 1040.094366 1262.52728 1347.610065 1514.480417 799.8343386 956.5780403 1272.146678 1130.361491 739.3612059 800.8121515 730.126605 723.7656719 1096.072472 949.6207025 1073.018431 936.1959494 628.3721663 602.1112386 636.8211178 575.7885451 753.7670235 858.4853342 875.9623787 1108.807939 1005.827284 1754.114056 2514.279843 1421.801137 _1_monopalmitin 851.094266 742.2679154 712.0869121 808.7916112 617.4893378 761.4302654 700.8957049 988.9059577 754.7430763 1034.910998 1101.789491 408.1335089 714.6939449 712.8847122 619.6301199 698.9096303 775.7623475 1001.871284 1060.566615 717.5892945 1416.442817 771.6367583 1000.633853 617.2546812 816.8577783 611.4509001 1019.011866 761.3723192 743.0661753 581.2844464 761.361849 610.0182658 766.4939879 757.771524 819.935129 899.8017878 787.2106743 906.6606009 574.7239132 736.5161061 766.022791 1002.572084 543.9490897 544.8985419 1244.451922 596.6559667 694.2390013 640.8983772 531.0422671 843.7835041 1017.514022 753.8117446 823.9455275 854.2566502 710.6722921 447.3907462 760.4788022 587.3723532 848.5357766 973.8204121 1032.456768 645.2252129 716.8734728 734.9163902 726.6609582 451.1356511 807.9972524 706.6763582 691.9669891 879.2581365 650.9930119 874.0880474 866.043889 619.6929928 590.9283319 654.2682717 687.3475757 702.0061978 843.726274 845.7567794 614.3833464 680.1060132 861.6430207 1393.498695 917.7703484 _1_monostearin 7525.392134 3180.886601 6345.065485 9042.846934 3691.95577 9083.702685 5670.366975 4569.944199 3642.591455 10961.26321 3153.682811 11127.09028 11044.07339 4952.36645 2298.573102 7710.876894 4394.780538 3566.572846 4000.180604 2335.558599 2744.968494 5908.896418 4771.70592 4753.983327 29236.51327 13066.84576 36505.3817 27984.31728 13765.00603 6491.550884 6420.704454 4339.691347 2585.71841 10753.81961 11760.73157 29949.27409 10700.04279 18510.13834 6001.625126 20853.74474 29468.70595 10088.87499 18975.16376 24904.54319 4748.828535 4760.981679 2770.663809 8244.318811 3318.768771 4441.917447 5183.422878 5630.873634 17389.7654 17506.67795 19977.89491 29431.56864 37122.89221 28553.29394 16373.21716 24236.32438 29836.00093 31936.73456 39711.80342 37704.96319 30903.6566 34531.0432 10809.65766 11349.28569 11494.53256 10934.32298 11340.17544 11351.08823 11075.67411 11395.75489 9987.512813 10301.87334 10877.36535 11426.20226 11243.94402 9662.555451 13039.84073 18554.38646 22146.84601 23590.94761 23317.99583 _2_hydroxybutanoic_acid 966378.0339 1095564.858 782410.571 951500.0301 1379706.68 928354.5671 1205058.436 1089265.718 1029403.994 767582.6644 336498.0938 1273704.457 1348519.07 699604.6885 666423.2284 812565.5207 870241.807 701532.9483 788588.918 886163.055 446254.3798 1051540.321 766976.9463 604304.678 789121.8463 399839.8792 1467559.448 565713.2291 444352.3934 560542.0091 375740.6079 530960.8498 845315.9803 975030.6794 925154.0804 514408.5627 892289.964 959587.4592 522040.1027 1173399.127 1684017.961 562521.8819 1807327.6 1853039.896 172759.7936 678754.4259 186062.3445 490332.0982 447217.098 312639.8694 155472.3739 354317.6993 1017135.922 1389289.315 1311671.553 1949563.12 1731797.19 1624785.375 446429.6463 1464399.659 1500244.932 1920349.435 1596432.419 1704311.378 1167960.482 1163403.655 909567.7979 949488.4535 937799.1496 888377.1395 960863.3826 869030.3931 841073.096 968245.7102 1004438.672 938932.6798 895456.9888 945059.5068 911041.5276 825812.4538 1172921.03 1076933.54 1235072.015 1148466.377 1324317.468 alanine 7642.521557 12423.83132 8281.073658 6653.586821 10413.25613 8610.95912 4456.759315 4215.07364 5259.006048 2715.795853 2062.925004 1175.33104 2056.584093 3126.993622 6791.598812 2996.768434 5253.76366 4633.654687 2274.838537 3470.308883 3135.71134 4615.60028 4895.153039 2428.6166 5872.575602 2386.292158 1503.097763 7979.842279 6891.054173 6073.285875 6371.54028 7184.659575 5728.417532 3212.188724 2980.687537 6557.764327 2769.432962 2839.317548 4190.302629 4876.354827 2969.587759 1531.488066 6308.800571 5388.689269 2857.261613 2349.825702 2432.982603 3352.926733 4552.632227 5017.498337 4541.946647 4519.020561 13570.26997 6712.149474 5129.954673 4709.19145 3157.181867 2398.260402 1669.178509 2495.537763 1793.380563 2837.307075 2908.564767 4421.396116 3195.327799 4889.514336 5452.83837 5605.242791 4869.346125 3921.05926 3790.806006 3283.643078 3378.990911 6487.392936 6343.062384 5534.774057 5665.759284 5179.317616 4932.805894 4386.284522 12414.10994 15428.76515 12573.20594 12617.14538 15612.38226 alpha_ketoglutarate 25672.82883 9867.402017 13443.52872 22675.5476 11506.07009 14014.28824 25726.49402 22274.04209 16015.85101 34569.74759 15851.15169 12096.79681 31680.3771 15756.20701 10612.36828 14413.41352 13447.75346 19802.51946 24856.06939 12146.53354 10146.28924 18433.21214 14478.92259 13719.88814 58408.71592 21470.79496 39668.51831 48351.99796 22852.8233 27717.85063 19914.22149 17100.72647 19813.02121 31558.15425 31557.28167 49489.09833 22767.16511 35972.45062 13524.85537 31644.61169 29268.7949 16993.7284 25386.53279 20141.89173 15764.71695 23174.0827 44378.86111 51609.71407 36239.46296 17712.67318 29942.11148 36233.01253 11513.79223 48321.3345 39519.93653 22269.80499 34012.80099 21316.10318 20743.61682 31372.75578 25925.08416 38389.75208 30045.95943 23086.25896 25389.71669 20506.03193 21802.2088 21577.39607 30157.59427 27020.18657 20650.6038 23228.35163 24619.1975 13143.16184 22970.27889 21357.32952 18386.36772 19448.48323 22073.81441 19847.23626 24247.87888 23053.24865 29806.06635 37916.53647 27819.98512 aminomalonic_acid 14849.09988 14728.15811 15790.54478 17559.902 15250.565 14483.21319 14537.72733 11325.89104 14500.12086 17013.46331 15431.94768 13462.95363 12200.90194 15104.4267 14527.63842 15992.18244 7528.223602 15429.707 12682.60911 16974.19923 23623.66124 10778.96469 18310.53123 16239.40952 13594.36377 13561.60756 14939.24446 14573.8704 11901.44324 11561.39042 11677.17397 12939.9976 15322.50253 11756.01159 10688.68343 16453.35951 11596.51659 20064.41365 12738.14312 18231.70477 14900.64262 17520.01296 19410.65933 15524.39766 17352.6376 14727.15146 11084.75263 13481.28577 9251.521937 13529.16444 12888.51094 14621.17591 31373.13682 21282.90179 15630.93332 17776.232 18562.14895 11946.77198 12225.96185 15236.84665 13811.34573 14123.77325 13462.28643 14972.89184 16524.30066 22077.63521 13102.35803 13748.18257 13634.72217 13202.47295 12524.70636 11894.48681 12787.71845 14626.72191 13033.97202 12765.94831 14396.1531 13083.8427 14314.64849 14801.82241 25022.74758 25401.04757 19933.39453 19575.84152 21042.42825 arachidiic_acid 177731.0769 157722.7758 183324.92 194539.8989 167249.3669 204538.3459 175846.7079 200421.4285 185033.8116 958.8146008 329708.092 213022.3252 178644.0622 252260.3174 155634.6758 173045.0467 186354.4706 189246.2234 224455.8592 246896.8674 373478.5247 176199.6239 295666.5313 301425.6619 877.7836347 1989.549207 2225.910952 1101.270676 151199.2233 166162.9193 173506.5128 156300.8302 186235.1697 164930.7083 181806.7978 1421.442132 213593.0549 940.1328221 1147.0924 758.8993742 2272.625149 20177.74998 11464.96714 4988.203728 934822.3284 226720.5059 559898.5111 176063.8295 230707.9265 197064.1306 192909.8443 192854.9195 7690.910718 4504.854513 2419.37148 4801.198024 3156.479021 1292.431225 629.7955851 1198.094204 944.0506836 2861.79961 3685.177696 1648.299401 5275.528089 7440.789644 161730.0887 157745.3741 176853.2134 192101.5018 186507.9626 201403.6648 199521.6465 154816.7837 161618.3102 177236.242 188122.3532 164548.3117 212375.4966 231447.1681 3780.321804 9303.902375 981.8722794 1031.048277 3795.660432 asparagine_dehydrated 70222.90076 89100.22906 64582.85203 75107.82213 73562.20327 61642.24776 59728.8123 69129.57349 75491.47862 83613.02987 61014.86809 52702.18654 63131.55657 67263.33986 81175.50681 76282.72368 64845.62727 68725.99876 83348.62381 62694.50075 53759.70324 85529.68523 63953.91624 58656.02894 77021.56505 30828.09414 52820.62374 73321.90239 78880.60265 77117.93586 85751.87777 77615.01408 87183.34263 69446.04961 67942.56547 83957.40167 59902.86078 55655.57201 21978.47883 76690.40572 53918.73589 27848.34742 51871.89318 51207.06379 42928.61351 63524.14715 65044.53145 78865.28981 83042.83882 63518.06341 78120.00767 64524.43738 66788.1215 65036.10351 73491.42208 47770.37519 40601.97731 53109.48721 23289.22415 57276.37874 58429.05441 49064.67028 41726.51658 51297.71317 52730.14482 56846.04063 65047.37137 75206.84306 69151.76599 69903.02199 76206.86946 66238.65058 70966.32542 63040.8879 64574.22319 63103.67153 62699.77388 66224.09435 60777.80985 55817.7899 54261.88325 57969.26598 73008.44664 73128.77054 90074.07367 benzoic_acid 152199.6351 213445.3653 276001.9464 336270.1902 338802.6159 508468.1623 214697.0657 205641.9687 223418.7801 513248.2136 387458.9604 103098.8861 231577.8731 460475.0285 432130.0456 176392.2789 856874.3797 267976.8554 653373.3992 431360.7515 203310.0152 500711.4251 310585.8278 327146.1033 2109145.964 632530.7865 199222.3458 2930924.108 1827546.489 1303945.064 1149916.552 1700344.461 210225.9151 313822.2598 295802.0078 2068635.412 279847.8025 270179.0378 88918.50444 370539.0147 1034322.501 397726.3981 1173247.743 1147634.491 494251.5032 169570.3267 1024315.039 1495624.11 2395203.815 1562952.239 2711946.86 2092671.491 284235.2471 624348.0826 1500080.71 860635.816 515068.3568 1118980.381 241211.7091 367978.2077 514972.807 490573.9906 1079760.799 1061455.393 1093989.596 920001.9652 793772.7123 755435.1255 805504.1861 781136.4487 814501.2685 753716.2198 771313.5531 805539.5577 801849.7234 766290.4076 763046.4958 801926.5897 747396.348 701359.9909 289674.453 408823.1899 808367.5865 651024.2919 642864.4127 beta_hydroxybutyric_acid 1359.81022 1674.375733 1454.981911 1562.684365 1985.361114 1381.572066 1391.849627 1294.88324 1309.678265 2764.835754 1454.803395 1713.537633 1178.509409 1555.737522 2052.984543 1465.08679 1443.699518 1633.228039 1821.407883 1429.749162 2022.094229 1602.399903 1693.836903 1375.916799 5561.176781 1798.179078 1208.004305 5433.518018 4133.453034 3476.665521 3161.529471 2718.921569 1698.237883 1491.713755 1492.993605 4421.152171 1508.175204 1829.329655 950.41434 2275.632253 1650.174838 1231.505867 1762.159648 1598.220177 5316.298612 1506.096339 7978.505018 5030.549747 4255.209294 5156.119913 7022.649108 4448.952257 1726.89953 1965.348633 2029.803494 1113.911654 875.7454599 1570.213818 998.2773843 1265.966536 1349.245236 1343.262454 1205.990269 1486.306622 1492.930271 1743.359174 2305.110997 2242.350632 2277.753476 2458.56256 2818.15489 2206.318795 2340.072302 2577.71455 2685.663325 2156.065597 2198.792507 2293.004576 2268.79553 2182.354547 2097.657124 1924.361267 2108.636229 2714.8592 2625.303226 capric_acid 286.9324317 188.0086496 203.7534822 272.1746149 144.0190347 197.8038503 186.7634958 256.2954037 207.6128835 399.0833259 256.486665 165.9015981 217.5828803 278.3645067 129.5847465 162.1147458 201.1771759 280.1089831 282.4335008 152.0239615 280.032373 279.1663539 195.8536012 195.2769355 278.6793802 227.543751 335.9865588 253.4670604 220.5609123 190.2975897 216.4589293 275.2811472 253.7766428 226.037867 215.7724024 310.3148316 224.5486186 257.590572 191.9672087 224.8985505 277.1494084 126.3082941 170.6671796 168.2337028 418.1358459 233.931194 622.9274423 258.9878846 330.7971239 229.0269511 248.234097 348.0315715 259.5992758 311.7385379 175.4984493 113.076782 230.5333153 327.6138216 369.9498542 458.3841536 510.4398903 348.2532288 356.94325 357.848454 266.5946912 153.3271494 211.6338802 204.0805268 243.3290511 263.2174039 307.8398559 253.1841241 254.7187909 151.0176201 190.6979876 186.550338 182.8128631 193.4560859 232.0452241 321.4738779 295.0336914 216.2789237 428.5094092 302.6285045 250.3010041 catechol__likely_ 198852.4921 184485.3187 165677.4879 199829.5197 161636.9513 194150.207 157433.8156 147059.1482 136480.4949 185937.3182 111033.9046 93619.12856 159847.534 137045.539 134857.5442 141478.4132 122744.129 155390.0879 113867.7731 93228.6944 89695.02032 187122.2881 137334.9192 76987.37069 351180.021 130265.8802 119034.2906 348596.8413 155178.1657 172357.6579 165171.8197 148928.2898 130625.6251 188674.8969 186595.431 339210.8149 179337.776 305154.5984 120039.5688 470175.4678 363032.1036 158603.746 415067.6252 401663.9206 50888.128 141389.9412 60914.75322 93156.78245 44861.78324 126080.09 113850.1518 111758.9435 506480.4444 254011.0746 302566.0766 184380.4723 197891.7658 326556.7634 97872.2892 162843.4297 316683.2226 336902.4697 363914.8445 291716.9615 184978.6307 183344.6246 232140.1581 243634.1215 236479.2001 223821.9991 220624.4489 207902.0574 212244.2237 238176.1955 240007.5432 227209.5881 225287.3446 234700.4058 225422.5058 199806.8028 288990.3639 298492.2753 382540.2146 401332.9026 378069.9518 citric_acid 37935.37838 39995.78812 34971.37946 33502.994 53936.67378 42287.25556 47146.77573 48048.68509 28379.74457 118747.5818 21857.90391 66373.10132 58922.37316 53679.73388 31203.89379 29073.0262 27452.72427 29893.85315 21309.31944 34878.64031 43492.93496 34499.87198 36358.73733 31574.26037 150169.8252 67789.36753 94344.80466 146780.7353 40572.59264 34528.94559 32490.0073 41933.10745 27548.78247 33172.41866 32066.05028 152037.5839 33820.80745 102653.4812 281447.4822 97289.40756 120209.2396 91334.05373 186822.5517 167297.9959 163371.6483 22485.43132 132761.149 118508.9905 124163.7679 36322.61972 25927.7647 30552.86009 442322.1765 450903.274 314186.5811 123154.6624 130443.9028 126806.6935 80569.79324 136713.5656 152305.7912 103376.1007 100386.182 82459.81549 161378.1453 151378.1254 54335.69235 51558.85358 50960.84559 43328.46488 43750.10819 40234.74646 42622.38758 56130.52991 54512.55005 53564.77565 52136.93302 56324.18944 53048.16205 50970.86999 218130.4039 145895.7687 147307.0457 146151.973 170460.6984 creatine_major_dehydrated_TMS3 13586.31995 18685.49602 15660.3106 23840.02195 19737.40694 20145.44387 15095.1773 20564.35459 14927.83462 23376.81312 18331.90174 14767.57887 23188.45024 16431.26518 12630.26874 11909.0434 12664.03086 12166.95607 15390.70448 3599.710231 16290.72049 18337.41243 13828.45124 10731.2532 14167.51812 4246.31646 11608.11456 13249.23795 12982.42761 14769.1713 12161.98735 15368.77403 19805.64398 15307.93796 17116.42973 17623.43551 14346.16174 9955.802843 1024620.854 17211.66727 10061.88655 20554.04344 19444.28833 7084.425441 16755.30068 17573.75239 10973.5905 29089.36458 14140.84085 17100.17677 11961.93416 15185.57224 20230.68443 14491.65448 21050.17115 7952.598775 16724.20804 20662.99601 6748.648729 18096.3375 22049.95081 16060.97968 14602.56329 13321.84679 16274.46335 8207.425391 26761.88798 25354.15339 18492.31661 20071.72714 29576.42426 27570.37324 25576.27203 18506.31249 18638.37399 15809.13458 19130.57441 24172.95259 21234.18787 21330.54694 5500.270961 10222.43636 20147.64924 14251.6912 14628.32215 enolpyruvate_nist 165669.5187 172068.8124 199349.3262 151247.1242 210670.7968 174306.4331 163269.6422 123149.5472 65037.46749 263503.2211 99585.77404 150658.1231 75925.5848 158246.8274 172559.3491 161904.8711 147493.2636 173677.2029 79180.32803 175226.6186 75585.94739 95052.0271 151196.6062 113278.5791 298214.0149 151975.8878 307351.4412 213528.0323 130811.4925 106841.3802 105812.9089 142317.9749 88897.81042 89011.94185 91348.19291 233734.9148 121355.1931 372537.0903 123682.2349 251681.7295 326633.7537 135218.2917 367716.3105 355049.7858 23973.12183 121828.2117 20978.18275 50617.82913 35615.16928 130398.4534 83838.4037 109932.5477 16460.85147 340304.9547 241439.581 297428.4584 155652.8614 220669.6437 94613.20715 133489.138 207482.7646 207754.0992 167268.9835 203188.3657 254396.0798 378076.0015 133931.5866 113414.2669 113493.6466 92116.49074 81027.13493 86036.09898 84669.36123 157579.0753 160753.695 152523.6906 147448.6504 138648.4886 155305.4906 146243.6452 422481.7618 534671.4658 386819.1431 364187.0132 572929.855 epsilon_caprolactam__likely_ 18664.46953 16490.43399 17908.60074 9609.619641 13591.56461 21104.67799 12809.98746 21061.17338 19056.6773 65852.13083 7176.110777 4607.858471 6878.251693 4782.631995 10824.0045 3172.336686 3242.715559 16465.66562 5113.583418 2646.845758 6535.174101 13748.00738 6501.152569 3273.694373 90311.29953 39214.53998 63258.31144 29453.64932 5027.491384 11504.2362 13458.69242 9413.06938 5189.879889 13127.21721 20993.51911 106283.386 20741.0655 83747.4975 19611.27582 1713.918811 59172.76172 45813.07083 59685.59154 59678.30068 5306.342996 9946.894552 7705.843175 3941.254435 4723.429555 9091.767257 18181.71391 6540.221612 83540.17564 32099.76378 38001.19995 90698.81662 122520.7258 63311.10595 34036.85464 54121.7908 56803.01393 5135.778385 42164.10809 41508.59024 54258.87495 45538.16337 15654.37522 12871.01658 14825.79022 17573.16194 14764.03019 15844.67585 18034.09039 13965.36888 13865.03856 14006.70937 13525.27292 14882.53139 15497.83314 14792.11347 41977.45845 27070.04336 48760.67141 46219.46619 37555.43696 fructose 6419.939891 5742.199243 5177.158927 6860.037452 5282.346227 6422.133502 8365.300308 7662.049669 6812.980676 9655.787249 4540.917138 5794.093841 11882.65794 7173.463036 2842.37634 3355.977041 2851.216091 5161.267375 3142.312861 3840.414837 3353.876096 7970.835573 4472.584057 3011.080563 7920.361331 6158.85086 14671.78147 7329.179711 2196.173363 2708.330884 2571.559393 2455.531616 3842.060336 6210.594647 6420.17534 7753.421833 5860.63291 7566.17731 11435.59262 13588.77545 7411.247786 6260.154825 15653.4592 9872.936285 3046.418306 2270.096343 5023.270115 3356.019126 4983.551923 2721.955179 3127.094219 2565.577868 29687.99892 16205.75116 18558.47888 22590.77449 27585.27914 11065.71345 7812.988587 20478.75471 17864.34371 12752.19131 16064.68648 13867.314 13880.44302 11203.93915 6696.514011 6631.349539 6778.649645 6674.041288 7721.329851 6412.275469 7447.810416 6387.871746 7596.72508 6548.051072 6281.853027 6269.530007 7194.221894 7024.959372 11676.52571 12508.99968 12799.79185 12247.65709 13220.23614 fumaric_acid 21533.10077 155.6565119 13337.10079 285.3194116 286.1837471 2263.670318 95944.59757 107774.9774 94474.78897 870728.7938 70179.44 174587.6761 475123.5789 324871.7474 402435.3331 388541.2858 281105.3021 144485.8453 544130.2345 374404.2504 360603.5479 454511.2647 380897.2706 188554.4709 2852.232684 208787.1445 735307.6891 446.7235546 165.1258167 520.2333425 3707.798063 944.7553843 465447.7568 523342.3416 564783.8846 18474.29876 431735.5853 290822.6664 733651.5631 91155.32624 1055202.301 1034638.602 752538.0122 934040.2176 293.6906536 46922.9177 536.9340917 5675.313615 330.7971239 1434.431957 1619.666039 355.7313851 674496.4818 791190.5481 737886.1231 297185.4487 559429.1517 1137818.706 1051682.288 711617.7906 1149367.499 818010.0956 904643.5442 733690.0042 874934.8319 509178.0858 335637.617 332605.6257 338854.3681 370036.4668 363617.2135 353853.232 378735.1066 327944.3091 318243.1583 310848.5598 310670.3082 340409.5989 323876.9165 316164.1651 1262941.969 1586211.776 1545769.082 1570777.417 1156624.939 glucose_2 51195.26071 61125.39658 88123.03097 44547.71615 266166.3375 215943.7617 127379.8054 104231.792 29893.13322 30611.04392 18587.00945 372154.6708 98250.67236 70105.17959 235088.7992 134598.9629 198967.8453 121819.2486 221830.3804 358333.1459 441090.0618 70101.44067 224945.5764 296360.8067 6888.006542 98077.19113 115906.521 68647.81441 114005.2228 73652.96098 57079.60509 107895.3457 107673.5934 102467.3225 66186.85951 6289.714598 70985.75467 17526.34609 143063.8567 7261.77168 181209.3701 458912.2409 321143.5071 278236.9569 23196.58383 30440.84421 1610.802275 16252.84268 482.944169 140954.7877 50189.16585 83933.35734 280659.5492 362646.837 277747.5102 482791.5047 200469.803 68420.39724 61771.34926 92687.04643 76853.30331 226669.2246 295078.5628 97349.42291 450066.681 509941.0358 145264.4503 151176.136 155335.183 83141.49732 84348.12051 91080.83571 54810.47293 282805.0846 269705.2233 215610.586 172401.1667 160423.6209 175613.9574 113031.51 428792.5649 409154.1227 84686.09875 41509.37022 289704.554 glutamine_3TMS_major 259269.7888 225853.9362 243182.2317 230300.705 265807.8352 231798.6186 245256.6865 198841.0716 242960.9281 102481.5542 157394.5588 148069.9024 121227.7342 119650.1821 145660.6114 142052.8779 218107.8997 256812.5117 126995.1669 116247.6559 129010.263 112435.1846 106437.5298 141640.8706 118860.7045 100650.1858 194810.3118 164838.0782 254802.6991 219629.3977 217261.9441 240335.9001 130413.8986 116541.5839 102477.5063 148439.489 107563.09 132516.5238 42756.86817 130939.9864 70830.30192 125763.5896 69329.54828 65453.33195 273679.8667 225882.9096 278404.5213 267740.1289 167722.9762 322601.7884 260690.0416 262405.0252 122940.5735 71945.5323 58132.41493 249314.6388 277490.4214 72513.97965 91555.24863 114154.3764 106712.4582 95200.95187 112513.2916 38410.59275 91604.98269 97780.70377 167738.1394 156657.7897 171188.9002 171278.5249 165630.893 143731.0771 170137.1197 160425.8442 155490.0773 155359.5241 145862.3529 156271.7557 157965.4012 144447.4908 62336.40422 95382.91402 65734.57649 53517.73966 77523.59273 glycerol_alpha_phosphate 304182.3382 152584.2796 157032.3186 237555.8596 154447.7436 183804.0728 197083.0667 377546.7877 322162.9017 964789.0134 209759.2073 159660.4267 564595.0531 222956.3911 123730.2322 179116.6139 225437.8408 229112.8456 459543.3223 199688.9029 100287.4076 287186.5862 176265.8671 160602.9344 1397035.528 396482.7337 815342.1189 1095873.09 216237.5646 306303.7798 255414.7082 203549.8961 359362.4806 550202.0401 555252.0441 1168626.748 489312.088 853781.768 317082.7203 1396017.782 722135.0464 200674.9336 456179.9195 521796.928 202860.5967 235725.5426 585979.6651 635386.1873 666020.2544 237817.3671 339311.433 250876.0944 323999.084 754086.2176 1309629.214 544360.759 1192076.528 1060274.953 246477.6223 952332.4253 927655.5648 695998.2375 696342.5153 766145.3031 514188.7979 332588.7015 411325.4695 430872.3007 488136.0497 569736.871 595952.6275 580484.8864 620542.5777 255154.9734 277981.1628 291159.4466 313988.2897 377240.6614 342324.9218 377779.2725 416123.9479 267916.1682 860375.9893 718153.2764 444880.8902 glycine 19484.37549 19268.44492 17819.6774 18186.2129 20178.73566 20676.23027 22613.29567 19734.74609 19028.57932 22113.61294 17141.85878 19063.10616 35465.23517 27481.46318 25299.0168 28057.28651 26115.40261 25613.66932 34452.08381 25378.04762 10051.85972 27588.82074 20728.43296 20240.34214 21567.75316 7178.71362 19757.99905 17412.50725 12273.56606 14565.23463 14455.63259 13374.02619 26544.74174 24904.33475 25329.40875 20258.33098 22576.16973 16495.98381 5199.602616 18552.53161 11627.55354 6173.317873 11431.33813 12974.83823 4211.225305 16229.74321 7758.278145 18176.31091 9945.508781 12384.02968 11721.07335 12121.81644 16502.61309 17395.94098 17580.7018 18090.1781 13358.28107 14952.54927 7074.556934 17208.09524 16905.55867 15855.8547 14598.08283 15064.41318 15529.52161 15588.5059 29031.07347 29043.44764 30152.75534 28423.47936 30430.08491 28103.43777 27418.59876 26175.23026 27937.25518 26143.88909 26585.5966 27037.91429 28140.60809 25612.19063 27370.0486 27532.56757 35131.60595 32351.33903 33410.04088 glycolic_acid 17480.00691 18195.94103 17536.80315 18719.73701 17041.22227 15339.34492 17004.70978 15758.61862 12420.87003 22578.64647 14739.70947 8214.076307 9234.496194 10831.96798 16774.71714 13150.12932 16482.05525 15631.26691 12724.87807 12029.80086 20767.98227 10700.37899 15292.01178 13485.33136 13742.16539 13972.3532 19546.90223 13646.43346 9961.804629 8960.223712 9685.342122 9021.849088 12336.20064 11299.17 10583.44706 14392.37965 10979.65314 21477.52351 11973.80743 22379.00458 12425.38036 20419.84088 13288.49971 11165.95373 18233.70956 12958.21108 13821.85806 9885.606211 9202.442245 9738.91907 9690.141584 9554.698609 24638.22866 16081.05574 13497.95216 22451.71112 23464.49613 11573.56788 12111.45356 13846.93933 15150.06643 12404.70347 12089.77242 14669.95619 15995.68147 19168.10512 12271.4991 12888.12892 12458.86218 12033.59566 11830.72324 13373.97771 11911.65283 12715.56789 12543.68985 13196.08776 11777.75469 13088.37178 12641.13505 12326.04204 20488.63091 19359.56944 16263.31934 13565.49866 18566.84845 heptadecanoic_acid 912.0847346 1059.074698 957.1512378 808.0183879 925.3068455 1155.510523 613.5500396 1096.155727 800.7925505 3431.101984 719.8174146 507.8302439 1736.791461 1454.86676 728.2775929 735.9067715 598.4659155 562.4410535 983.7139621 1038.830404 1269.91425 917.581635 1029.12165 772.1294922 8816.197071 3562.518317 2337.538065 8732.474355 1310.981038 1211.27988 1241.395373 1006.589594 1083.714791 1855.961522 1913.939064 8586.489248 1891.026297 3948.26679 5181.936922 4996.798127 7903.755915 4902.340664 9365.676754 8847.901733 1523.209153 434.5688098 1422.036383 887.5166912 1508.709731 1191.8442 1527.090287 1141.112365 9017.12441 6044.005384 5741.306414 3211.802013 3234.494869 9389.47574 3420.568096 4440.227616 6332.611999 5907.29323 5420.608895 6083.423718 3337.003834 3135.835065 1774.719915 1724.54383 1775.887308 1955.329286 2003.645945 2071.115028 2193.922176 1644.414085 1688.030335 1774.912388 1703.614358 1829.745187 1819.464142 2106.840549 3858.132887 3068.29437 3546.763132 4148.825661 3720.227253 hexitol 1230.205474 1499.796273 1420.672905 2499.057827 1849.377476 1845.150974 1764.666491 2239.627528 726.6450921 3936.720266 1508.582857 838.8545593 1304.722966 1150.314651 1832.860236 1239.740567 1668.033779 1303.470109 1405.442897 1898.48971 2504.010405 935.5440814 1224.975251 1405.096111 1582.94401 1589.305584 1810.348629 1531.484882 637.5035996 886.5399657 383.7536853 956.0520189 902.2349829 1249.335801 1127.316165 1368.054634 1805.852683 1193.357452 2003.289706 2257.512464 850.5306434 2418.277547 2185.044334 1690.525394 2020.989922 1179.293585 1466.081758 940.0873663 930.5509598 448.2599866 793.8575579 980.1862623 5491.089029 416.8921343 2452.156905 2522.103877 3159.290403 1419.659893 1429.885547 2082.401831 1614.463488 1351.681763 1780.235791 1512.847812 1879.111723 4192.907816 1364.515974 1450.112563 1032.765916 1341.688712 1344.976128 1795.540472 1342.910871 1117.298944 804.5807069 1635.335157 988.1970905 1403.365385 1675.153331 1507.043649 3224.29677 4320.366934 2395.336769 3679.047691 2283.568065 isoheptadecanoic_acid_nist 438750.8764 461728.4893 401512.6911 407603.9092 528143.7609 330755.5317 299822.8729 288117.8296 297249.3556 480996.8696 290535.9592 252300.5022 280858.4597 162578.4507 353742.5914 285383.8388 372313.8234 360468.3971 303057.871 332909.8531 276714.315 329412.5554 298912.9532 291916.573 347198.4035 193659.5692 518652.7248 431566.0302 319920.065 238973.5049 227725.719 224447.4809 302472.2493 406904.9258 395575.1667 334649.5205 379823.5581 420057.4573 182940.039 485228.7485 373356.6006 205540.4344 353558.5011 381311.3646 149936.5454 293791.2953 235208.5931 238131.2424 170034.6296 233426.6794 247806.4462 222551.5604 280658.4205 391049.4748 364977.9537 585007.297 607749.778 353745.5298 194972.3815 401371.3949 465562.2256 547268.0855 484254.7516 436944.8601 628880.1191 662294.4103 342895.8752 339729.4304 333931.1025 323165.3677 330088.0027 310513.9659 312653.5359 336692.9161 338307.0586 332923.9068 325864.6482 337250.8946 309563.9079 290695.451 200588.8678 204240.2656 213548.7431 243198.9522 262964.6348 isoleucine 3364.178801 371.1339577 1850.585751 388.1581155 284.9475323 639.2348367 13121.73337 6145.569481 7460.795312 2671.829046 12387.20275 17770.94301 44781.03458 42697.42966 31625.46862 44261.36166 33398.30584 18045.53957 32814.16164 35780.83013 27446.42875 30551.87596 38221.12702 31343.07043 2919.92808 1568.301545 2041.339388 2506.507597 137.4082689 279.925806 828.2797514 230.094609 23036.86984 25764.23182 23397.29938 2929.638948 24240.06639 2957.197979 1494.517717 3394.795656 2511.609721 1876.204452 2529.741593 2533.927099 268.8016152 8225.266102 260.0774506 347.1210752 195.337174 427.9187771 328.5210327 257.9437532 3944.780299 3674.792496 3062.544369 2807.254023 4531.244767 2488.380709 1591.371595 2560.459124 2830.047144 2590.850944 3264.761274 2527.819514 1958.328431 1801.594005 32088.66049 33228.36601 36119.15602 26942.58144 27741.66801 33707.93532 28952.75751 28903.38382 27570.57356 27694.00161 28346.07008 27062.50068 29084.36799 30460.18932 3323.181689 2640.948063 3079.718704 3394.013867 3069.901813 isothreonic_acid_2 16057.82007 20901.92266 15615.49883 22288.16271 18595.76249 16659.81927 22194.32053 20211.84984 16336.63633 40391.96747 18672.505 12430.93664 11076.59467 19570.86765 23987.32491 19034.02012 19462.80628 21927.79079 24083.70022 18905.2655 30842.63532 22216.55241 25018.22032 20985.53688 108605.9803 33223.72142 13612.98172 105292.7418 66008.4555 62025.32361 57817.06769 52950.8935 20958.70471 22613.99925 18110.49697 97752.50868 19496.1542 22820.7783 12842.95958 31228.92242 42164.87491 36908.3361 40981.14123 40729.67721 114927.6239 17447.58726 125835.5381 76843.63811 88931.42026 71480.51685 125722.7872 82210.90906 19316.4435 22338.16001 23856.21778 14769.51335 10639.67478 44321.16693 11700.39817 15160.1214 21583.71396 16334.22452 24511.09883 31417.44688 20830.18577 20008.45584 37302.43095 37244.69613 35449.30986 37634.48839 49137.68951 35664.51467 35862.73547 34281.57837 35316.20787 34705.07331 34966.19887 33504.13543 36221.19354 36339.49346 22463.08715 23859.73452 26254.67902 36968.18319 31589.35823 lauric_acid_1 3086.949398 4434.074126 2909.263638 4306.853991 3959.596294 3157.988112 3851.730804 3625.988512 2883.945881 6933.227272 3411.548436 2563.296522 1923.401689 3547.935071 4969.490149 3618.993081 3392.512953 3874.099904 4123.144849 3391.582189 5310.846517 3760.887207 4806.128675 3211.968905 20902.08177 6603.436342 2603.89583 20581.33107 13316.21765 12093.3144 11821.93515 10219.29235 3815.502315 4137.446138 3126.049998 19051.55108 3334.676037 4322.282479 2389.579549 5709.865095 7753.822629 7010.110321 7386.61005 7738.75033 20324.38879 3280.293597 27217.94417 14990.37338 18804.39318 13969.89064 24558.79052 16788.67342 3347.701965 4214.51892 4402.889669 2869.059966 1899.791315 8098.104754 2175.657476 2500.456048 3688.849104 2958.238965 4433.414384 5624.901786 3819.921075 3785.264 7257.60507 7318.378393 6889.945035 6853.253137 9074.750465 6969.452776 6558.382507 7080.469797 7371.301224 6648.70773 6644.599811 6449.398876 6879.361943 6718.588294 4203.41957 4588.761261 4634.992063 6594.486249 5864.358229 lauric_acid_2 390034.0465 403611.8415 420441.4596 417979.02 473480.8109 426644.5758 495164.7073 553887.4887 474126.1663 693058.9263 607298.3694 499384.84 702879.4268 466029.7098 466342.6822 454822.6732 595646.5404 606084.7007 574437.0783 583491.4918 592200.089 652993.3032 631272.9534 567836.1492 296397.5218 359678.9906 1071185.936 434953.3601 192779.6732 150748.165 147184.5607 172450.2611 549406.5131 666077.0846 678761.6814 170986.809 693477.5423 448367.6798 377283.8725 368496.8079 737535.4666 372254.2254 802546.8588 768398.5048 317992.3108 422866.9933 341286.6346 450665.9777 441028.1489 145862.2929 186509.8286 189967.4895 596735.2118 877133.606 806353.661 917442.501 1026702.611 792756.5326 445413.7522 876821.9971 738173.9629 964648.4321 929498.1449 785090.2213 1278504.352 1296753.309 488051.8958 426133.4495 488999.4531 512786.7055 497421.6109 545540.3102 513556.5099 355292.385 417410.2319 441648.5306 463830.7809 428093.7316 466868.4312 509058.2007 399801.4521 349274.8272 391247.5874 438939.7727 475945.6449 leucine 58211.93689 55624.92274 61822.72754 61523.06131 54258.08965 35933.09327 43464.76536 36818.2148 37812.86227 88160.21234 35157.97855 6884.52688 12662.39445 18896.77939 38033.97191 23984.2376 46713.62972 31998.37566 20863.57405 21796.43548 28791.23538 24693.1247 23692.35079 17431.2722 24158.23032 21532.64019 49256.29265 25499.17473 15304.21454 12451.17779 15508.5653 11274.04128 22257.09684 27437.0482 24327.77054 27335.51117 24591.08492 48942.20868 21389.62236 71563.57147 16718.01579 30785.01526 14119.97676 14371.32684 23609.74187 22725.49554 16636.56725 14592.22783 11698.63538 16085.37643 19470.40116 16422.93228 36317.93868 32481.29452 27944.75309 74159.40581 76208.83184 15610.95763 20347.24198 21577.49955 29971.76741 17046.03881 21382.24481 17314.92302 22492.97494 26510.85385 26946.08784 28420.43162 26567.79949 25569.69067 27592.738 26965.83155 25875.25343 25395.84047 25708.91388 25640.60581 25066.23458 25169.99549 27533.02678 25767.53372 45331.44036 45852.43471 48803.83063 45035.34419 49582.45735 linoleic_acid 322506.5087 177121.8501 207329.3208 205433.8425 323541.543 265792.6231 353955.8816 339157.6792 284584.9697 312374.0182 117887.3386 234718.0483 247979.441 109256.614 252227.9381 285550.6623 238795.8605 249411.1135 301460.2965 354866.4567 232264.0601 246399.858 263832.6057 248538.1585 495753.6935 338110.1768 543389.7352 528634.2029 288105.6277 258396.8487 290031.066 230292.0028 252265.7865 306470.5824 278095.8002 491133.8381 300275.7044 550421.5717 281622.9614 568043.6427 636741.2246 434787.3567 328460.337 710315.4468 193815.9202 249939.2721 219052.3302 211012.505 148263.8599 276604.2867 263400.1353 256066.5387 478650.2734 460222.8605 333664.9804 718782.7488 587668.0771 580227.4032 204475.1013 335455.5569 640762.0352 785103.6097 628868.2931 451429.9432 610958.1006 605458.6898 349524.4574 349849.1626 332041.1547 289119.1166 275054.5274 286306.4635 263735.0009 340265.8425 329669.7346 314421.2001 344674.9402 351019.9212 351805.1581 348563.9854 449569.7452 295803.1205 186466.3318 200871.4293 319730.3881 lysine 51647.14463 50621.93933 34663.2986 26728.78434 40149.78721 29352.10571 39934.72225 32935.93088 18799.11245 53969.2557 12105.89479 66682.31698 36475.71794 19316.75092 30889.26882 24060.92259 23160.7033 22596.94003 14334.94115 34243.39733 34235.5857 20974.14987 29019.56874 23205.40917 73957.22012 51804.12731 85552.78796 59124.8336 26129.98103 36057.82111 35239.10398 27527.52016 24018.77888 40255.84627 34668.18974 75614.49288 40287.97973 188080.411 49249.59959 157083.6435 56556.65304 68014.38494 84900.61642 81256.87846 28408.34848 61122.62879 23381.80177 22211.11022 12319.98428 28113.81163 15773.10584 21375.45234 82361.82067 61249.64348 41354.95603 83966.88522 61501.79031 34256.31901 15529.08555 26102.32167 105853.6563 104081.0265 98736.62625 80912.18957 61574.99497 85260.9523 43949.30245 42315.65357 37088.32457 34467.87902 35175.1177 31778.05225 30830.99542 54080.50911 50306.01141 48422.56255 46516.51709 48713.40704 43722.07591 37580.08057 104967.1516 88904.96939 29699.7097 18683.79122 71103.772 methionine__likely_ 24073.21518 24864.14391 23196.3887 22204.65459 22347.67468 24820.94647 31688.01321 16674.97327 39414.44737 30746.3264 26715.98197 11001.69048 24737.08284 27128.41551 17634.2771 21502.06577 21808.1848 23834.45856 25090.46998 22656.09479 23265.4803 33107.78239 30094.98306 19424.44368 36267.8084 16439.16084 38962.28341 29679.92452 16933.06277 30524.25297 32940.67888 25121.93156 29691.8672 29185.43748 22682.60061 40637.89607 25585.63742 35480.55449 16602.21927 33836.04022 27788.54445 19301.48619 27535.42595 18403.72493 28298.83671 26116.18364 39877.8433 31890.29923 31007.56779 30552.49663 29690.60037 35599.31787 28106.70072 30590.39092 32693.81827 24700.60464 23600.14531 29629.43643 18669.25514 31444.56274 35415.0563 25578.62561 22211.87651 27255.05617 25931.28476 18418.42382 22092.87879 31987.4043 26083.21522 27490.61768 27029.26056 25939.31633 25839.34226 18384.22545 19139.83907 26455.25369 21867.72921 23785.39341 23384.91092 32770.91766 20610.21073 23980.90283 36101.14703 29337.37026 26797.06549 methyltetrahydrophenanthrenone2 32472.573 28061.51179 30288.55029 30493.60877 35491.1114 31185.80086 25739.27631 47395.72326 32011.40903 213988.1411 23923.58683 19130.08991 58931.66496 45024.24657 33195.19826 28216.03788 22396.51949 37802.85626 32720.9778 29229.32131 42122.07881 46108.10294 46699.80747 18184.32291 282506.4265 140318.6464 234401.4648 221701.1311 17725.07696 16257.77906 18064.41947 14826.53557 38771.75941 79632.0512 87381.00909 319888.9896 75920.66224 333469.1869 235390.6624 427131.3774 264013.4351 160882.5582 247736.4425 265572.5322 30419.38279 19861.37167 29877.44584 19676.12135 32950.142 15090.9173 19178.74657 14347.06255 439494.8018 306952.6534 239851.4165 217372.2037 226236.1181 279834.1553 137100.1862 213962.1157 377204.5544 359267.9809 341332.5834 305729.7944 252910.7665 206616.4424 47269.47224 47695.26696 48142.51451 55906.09651 54881.47455 56696.88155 60238.07104 45115.50143 47082.39142 48086.36932 46592.80907 48131.09775 48683.57998 53201.76925 306397.3517 243567.8518 316155.167 342325.6226 253020.0273 myo_inositol 6798.358026 7733.38176 7548.681416 9906.537402 8417.387189 7191.964704 8386.604129 7399.445456 8014.950001 11094.85467 7156.805329 4903.833153 4083.744166 8179.260923 7797.719682 7309.962419 8020.311658 7693.363659 7602.648727 6599.468758 9817.414008 6834.710841 7444.810829 5765.158723 26246.63328 9169.429719 6173.753017 26025.53161 19366.89936 17224.85453 16831.90097 15214.1885 6577.536474 6511.524578 5779.671999 24376.954 6210.791101 8986.563741 4476.486873 10861.21436 10832.45278 9996.775191 10059.2749 10679.11814 23923.34375 5880.697281 30282.24381 15959.83848 23625.98212 18911.29779 32945.49828 24798.01945 8585.963873 7575.711753 7608.147062 7724.33819 5494.143066 10292.79929 4241.210828 5800.625222 7182.994332 5829.223276 7730.285615 11031.98277 6526.23804 7814.52457 10850.15551 11262.4564 10669.14936 10967.9252 12955.37508 11326.11428 10677.31063 10559.66117 10623.76135 10266.97903 11463.94993 10387.7507 10739.67613 10824.39225 11906.71683 14192.32721 15491.07756 19139.49344 17252.48245 myristic_acid 9985.110009 9242.334298 10095.95004 7201.028944 14965.61746 14409.13221 6197.281476 2975.392487 4569.044435 3798.05572 3684.582628 9338.001218 5630.828134 3382.080261 10867.0108 6361.490254 8099.190479 6350.619009 5878.267319 9161.25349 4128.849407 5249.524949 6065.52668 5721.389755 12041.88269 6029.325955 10743.83335 15447.89475 16721.93762 14046.30025 14002.9125 15589.95024 5436.279304 6179.956984 5409.451982 11646.26022 5159.45619 12715.07812 1593.445604 13892.54838 13896.54394 7625.863255 16443.74072 17660.07241 5296.387381 10744.18814 10413.58502 14567.48869 8025.511231 9251.48342 13142.47982 12875.62818 5942.56603 8146.146749 7387.327585 16105.36452 7694.752243 8992.94639 2219.699125 5169.11744 9661.522047 12577.682 11750.00427 9555.7435 8505.132348 14381.0546 9017.954783 9926.426118 8834.503617 7123.671017 7251.509423 6265.876485 6518.295616 13717.14452 13272.34451 12168.04777 11335.83698 10431.10039 10237.04814 6896.585575 11023.23682 10535.12878 3654.661184 3119.536852 9032.55176 n_methylalanine 2109.715754 2284.793427 2009.527471 2553.183461 2194.281431 1990.258046 2154.526412 2341.357088 2314.181201 4450.793702 2506.950306 1575.675741 2037.226185 2363.673529 2083.541645 2220.501145 2014.666395 2463.180582 2837.784223 2085.804948 2966.38944 2383.017884 3877.901304 2366.891132 3201.99223 1869.359431 2918.883229 2762.888072 1980.920066 2202.386098 2414.507173 2303.324329 2241.939585 2290.335496 2076.714736 3246.627217 2293.6652 3671.757137 1865.497292 2881.04636 2396.206524 1684.110588 2313.675263 2065.701439 2907.03969 2129.036709 2921.676522 2360.268692 2164.414416 2460.532968 2695.347126 2377.702418 3173.88332 2640.006663 2701.904698 2133.709713 2249.105515 3129.825247 1868.833986 2450.289542 2982.652885 1997.672367 1822.800153 2926.852573 3173.238524 2497.463376 2071.268624 2095.311247 2171.297016 2446.561767 2357.546627 2480.171011 2405.213501 2607.22374 1974.66589 1973.541525 2184.397793 2166.190553 2254.03647 4278.407382 3212.949321 2366.03931 3637.705776 3672.009819 3521.357962 octadecanol 34613.47706 32419.28371 8149.439106 36861.87618 35859.50344 21982.19391 36630.49964 3797.903582 29347.56403 54106.22922 19719.13607 4649.918031 10496.63176 13280.02378 27782.63013 18033.75195 36533.19622 21889.25728 17909.55019 17757.84655 21282.46035 17519.37269 18687.99453 13944.34439 12217.89072 11204.48768 20532.75753 10615.51125 9106.688793 7181.947942 10700.71887 6783.926328 16509.49851 19072.28545 17512.39101 11290.34357 17046.76754 30785.71164 9100.187863 15482.82628 7655.684477 14907.01012 8890.667116 5140.805096 18089.35314 15789.04137 12806.71705 9920.395628 9276.061783 10710.77686 11589.99264 8690.00955 13603.00205 9326.100379 15143.97334 41366.43669 43742.29088 5789.964659 11392.10662 8200.748258 18003.26755 9223.735516 8140.247633 6045.899967 16995.03071 18611.55706 19153.51935 19665.25026 17892.28929 18630.03182 17400.24482 19549.43129 18266.26031 18063.09603 19159.85059 19085.84429 18762.06974 18384.15125 19546.73532 18035.97908 42317.88194 47693.41134 20503.71281 53287.24935 63533.02382 oleic_acid 50651.89108 77385.7031 65414.67037 46666.3481 82453.06077 66481.95046 76438.1091 68878.0097 68285.90667 100864.9286 42703.65076 88820.44431 93682.20619 71269.073 77372.27938 77183.4359 63902.69972 66450.29853 82098.80754 68170.98298 52086.02139 116557.566 57599.95062 60320.37201 58563.28707 19772.96851 41583.86274 71911.80978 61016.93796 79534.6503 58769.62355 70342.95423 94370.23814 97527.16956 104559.5207 59470.33596 86891.71199 41918.86348 11655.82494 79267.67916 41952.24225 21853.9663 33391.91645 38591.76927 17984.81918 64044.57835 14144.85748 50665.76121 45663.74541 52227.93877 79460.30794 55132.97482 73582.85038 42211.25916 54477.80436 50905.62211 49327.80386 53457.24557 15157.66764 87317.26297 53213.09545 36470.91506 63481.38625 54382.89766 42383.224 36550.83353 62343.81387 62449.27498 69027.33636 59143.11054 73925.32319 54298.52174 56190.13012 91609.83423 96029.38538 80580.35139 81294.14521 67628.75376 73331.21049 58516.87595 40755.17602 57909.33327 60097.67394 91775.61293 55438.81509 oxalic_acid 350545.4904 462211.3297 454519.4045 513330.6023 473831.2778 377373.0877 501364.1192 541152.3672 502665.1328 954140.591 623491.5033 400449.8504 441340.1588 523005.2019 402190.8763 469305.3723 446539.5174 427281.7998 556370.9409 530138.3205 556831.349 459227.9037 550077.9853 504293.7077 690016.9148 464764.5293 613155.5758 656572.9156 360122.8937 408248.0821 430353.1275 301887.6944 511427.0679 432863.877 462072.4356 709652.2038 474916.0266 773694.3851 419888.8157 782157.7215 541270.0685 478303.1954 598198.5533 510151.5827 553034.4342 446440.5989 632275.5487 445704.2337 507190.5184 155512.3133 471628.3993 449658.3304 814093.1706 609247.84 602651.068 495890.853 489521.3296 596868.9131 485286.1254 636983.8008 636563.7986 446357.3114 530543.8691 618220.2705 509164.6305 494524.2857 441649.8612 432212.7675 460362.6654 512613.894 481982.0219 530468.9655 541705.0241 438348.0258 432731.4026 450387.5416 463474.5118 440252.9966 300461.6675 575815.8114 786558.2002 787237.042 894578.1306 1001029.993 846474.5646 palmitic_acid 16339.90099 22016.54537 27692.26881 36533.25626 43579.04732 23170.54446 21398.97789 28339.17424 32792.68909 55029.53217 15357.48381 4130.404576 5249.090198 14587.46404 20824.66488 19868.81016 25878.04249 20748.81357 29692.98326 17044.78178 23946.02409 15902.00408 21101.1483 16202.37424 13590.979 8413.284331 8053.73044 9623.00805 6777.825042 9350.561089 8414.584811 12721.79418 18046.91283 13282.44803 11983.31784 12271.33884 11170.64852 12754.3716 11878.41268 14880.60978 13428.57035 11672.99151 11682.71492 12786.50581 7611.067956 6472.096367 6774.59811 4905.307845 6161.46453 8881.574759 12033.2093 12504.49717 22398.90273 25529.05985 27461.65021 34733.53527 16769.19015 13523.34723 15558.44665 19268.85662 9638.368072 6335.147197 10094.47459 11748.5949 23824.425 15014.26624 18996.75351 19547.36524 18559.37035 18681.2352 20965.35278 19644.16005 18373.15869 18221.05699 16351.17529 17857.83307 19175.19802 18717.36156 18758.7655 16094.19055 66873.76303 71619.59299 98692.80738 120143.5163 126837.4622 palmitoleic_acid_1 76330.95757 96141.39715 78786.78035 70152.23376 79190.07156 63705.82306 68732.51711 75342.17408 69199.87165 196311.7937 67678.00554 69068.02869 99558.49259 75415.44327 94713.43465 96831.60855 67001.40715 80419.43727 81656.90478 59573.48501 43532.00925 83923.54315 76277.26223 56953.5283 152918.2583 62666.71591 90634.58467 131373.6283 94615.32378 105526.833 116878.9449 97725.99638 92454.37203 80391.86524 74986.58804 156826.8874 73996.0827 88967.70869 39852.62807 120022.2809 92838.691 39310.82511 86591.31444 84806.90735 26138.46817 60770.41778 41857.78776 88721.51829 78703.21245 101746.7298 87776.55982 90222.56504 103506.746 126510.0126 138567.5971 14380.41684 72119.67687 83666.63269 58814.68654 149490.2862 104506.5159 85945.0699 91772.49916 94142.51502 101226.0042 110198.7286 80590.70413 88883.40731 80397.43929 84457.58434 76959.19629 63762.78542 82857.09967 79890.05686 72930.20877 67935.19107 79186.75914 81525.88844 79842.41587 80025.42017 100186.6331 107408.5433 172323.9799 108244.2339 178906.9287 phenol 6905.091346 8494.572624 7926.080477 7980.438068 8585.512414 8140.506719 7517.40824 6599.015195 12160.96367 524.219623 7653.231132 10271.87923 7932.870494 8051.232648 8063.11377 7513.783033 7790.188126 8069.806419 9121.449287 7668.161011 5909.985547 7519.529108 5803.201554 10443.94921 561.8717867 1001.192504 469.7180509 568.1158249 14326.43381 14906.21154 15720.92722 15267.10432 8356.186141 5919.87727 5237.591156 631.7520587 5789.224729 625.7850054 428.687509 673.6297816 1560.214866 1997.2499 499.3906635 292.5479876 14102.12918 14141.00926 14746.81093 21046.05129 15376.66749 14614.02894 15646.94066 13779.58629 1214.473134 294.0578447 482.1385971 795.0491754 224.9105515 497.2520463 1620.732694 450.5148977 528.3315978 547.2550738 368.144398 1366.413662 348.8581959 893.4255051 6398.658921 6268.821398 6300.286852 6146.006374 6649.647959 6110.004627 6139.975575 6371.670622 6320.107996 6309.830317 5910.469416 6241.061552 5765.052899 5603.138664 536.5722629 875.5387756 578.0252822 504.9673302 656.0400747 phenylacetic_acid 45288.88829 49873.56724 48459.01977 38293.11257 71824.08514 49232.53824 93906.53204 69813.29077 55395.9564 15976.86128 31255.52015 144760.4381 49283.68386 75738.42369 149886.5454 98586.6184 112737.3737 81340.53638 37670.28867 138456.7278 126962.1193 70641.81093 110989.6423 128109.5257 33282.44144 40947.37316 91390.55442 33477.07473 39160.17717 48084.88857 42037.4166 40252.8817 72856.02816 72399.5203 56898.04686 32051.40682 66479.29619 51732.04556 57199.16192 38097.38811 83548.27936 89434.16647 117973.8981 110097.0481 30718.05125 62455.24806 19728.13307 21496.76752 16711.63512 34572.52233 19829.2346 35293.63528 88003.0258 92897.15373 69409.63672 138660.2284 106982.218 57658.97235 34185.12819 56932.0988 55130.66551 94411.06763 94722.1348 88632.93013 131976.5593 148394.1432 91809.25935 89138.19107 84842.34213 61886.49193 62636.58235 58942.81419 48778.23088 119405.7555 120084.4062 111171.9226 105374.3419 98066.06027 88678.99319 72886.11103 67173.65991 70078.27994 23978.03011 18711.94271 59891.65852 phenylalanine 3692.695643 4018.990094 4590.404912 4318.452341 7029.117867 6884.184967 4799.040703 3464.325257 2905.019369 3079.367527 2876.511737 2931.707113 6405.91875 3163.850247 7936.358385 3415.845142 6728.58051 4222.383561 2307.500915 6966.859998 7818.113113 2634.492133 5350.957783 6722.464619 1639.35684 5386.368997 3538.911057 2083.091358 4727.316239 5282.219444 4391.316637 5429.519301 3540.331711 3001.810107 2876.965365 1683.930663 1937.484632 5659.716014 4523.59539 1550.840716 5511.184137 8967.888879 7273.112172 7513.942461 12817.8548 3048.990843 4144.46002 2418.251054 5517.538971 5888.403454 4849.986318 4096.300798 19446.24314 8471.843729 1512.950918 8766.611137 3921.174896 5672.27814 8618.950769 5235.022458 5391.718676 2929.919472 6973.08801 10376.68995 7592.616805 12760.06229 3368.505926 3672.815691 3116.962192 2325.753779 2533.345447 1865.295281 1431.43609 4664.766487 1805.745142 4214.158714 4072.984221 3894.35512 3811.937267 3441.280774 4441.716013 1821.433346 5538.252904 4903.637454 7249.585703 phthalic_acid 7219.053644 7879.882006 7890.371104 5854.847113 7080.420785 9816.111536 5313.88304 6936.536526 5032.661175 8554.926041 2738.615681 5844.721089 4893.679016 2920.402542 5622.506731 6059.459047 6466.615986 6730.766915 5846.565599 6613.94723 3051.05039 5870.726219 5394.87647 5641.707787 11162.9708 4581.214186 7201.606635 9778.390156 5381.33242 5690.092776 6125.719414 4065.004759 6556.880235 10275.19123 9741.556145 10993.37561 9268.437808 11846.25568 11930.23205 16136.20453 12937.8796 9504.699129 17406.37087 16562.83136 8103.870917 5041.348653 8389.595182 7201.409389 6115.32962 5045.373328 4916.345929 3675.120998 17527.46589 16368.59965 15945.28768 14519.48021 10213.04757 10623.59383 4390.952436 8317.803439 10445.59982 14214.85487 14198.57522 10968.83305 11673.03898 16641.89291 8716.833738 8011.745151 8316.046832 7778.114289 8225.695899 7617.052984 7431.942688 9153.635056 10066.97031 9844.221073 8754.864828 9221.191089 8538.936266 7391.741649 17753.89554 16990.92436 14102.27549 12956.72272 21498.45611 pipecolinic_acid 506849.5069 444554.3875 398984.3274 396594.7553 495889.6782 419751.9899 383144.2465 378549.8885 247597.0955 482725.1033 178758.7948 312032.8663 319318.7503 183803.9868 260963.3081 251491.7668 248013.8277 297743.2516 203675.8624 267924.1341 206585.7427 222597.3712 247843.8299 195967.1385 952928.909 341095.0841 538208.4688 868449.0419 423846.1259 434674.7668 417890.6924 427220.8819 243804.106 340642.4697 317903.9157 994868.238 331055.2116 862851.2846 194807.8523 1221695.825 566298.0231 331375.0723 628607.5773 644078.2648 379791.7932 388193.4839 539461.4572 561001.0013 355684.4541 424742.5349 351347.9193 388676.5772 464215.425 375639.3548 361937.5877 668184.0494 638342.5329 508137.5191 145209.7219 332536.063 639911.6529 601388.9334 547310.4942 592639.1397 416219.8191 481092.68 435487.0042 416787.5754 406898.7104 373910.323 367584.586 363777.3607 356308.161 413619.9031 440342.2534 432117.0162 424392.1445 417365.0065 403131.4298 374884.9288 367451.4941 343818.3445 306749.5396 266953.5303 347433.7947 proline 2710.610484 4131.30695 4584.803442 2971.497287 8017.471672 6037.217902 2814.23473 1873.716551 1395.533217 485.325909 1472.729883 4211.408173 1180.058041 2119.255913 4427.9504 2029.461362 2330.905337 2468.367785 1698.443638 3685.676162 3959.527507 1011.884478 2455.88546 3454.381652 1851.46908 4021.106492 2009.288039 4359.43921 6187.500247 6310.346012 5380.745623 6365.950849 1523.397579 1671.454709 947.1272819 3206.586594 967.021637 2024.341727 2265.91969 2503.728413 2663.36038 7312.723942 8906.640891 5611.263946 6675.240111 2331.426619 1979.944463 2990.343695 2102.574004 5128.9983 1885.923734 3780.608443 10523.9289 6619.093194 4844.528624 10017.47914 4025.196026 1241.539757 1112.785672 1221.701972 948.2604972 2991.916201 6055.340616 1207.166524 5856.704516 8853.905727 3137.276316 3116.981461 2898.519066 1764.916696 1780.250937 1716.312787 1342.910871 6168.577961 5754.488348 4679.192471 4015.405366 3324.986038 3357.686193 2680.746935 2562.902561 4273.463071 416.1782032 211.1361659 2450.435401 pseudo_uridine 3014.869753 1875.203155 1415.771619 3293.158195 1992.160296 1403.719988 33542.15575 2092.947697 2671.65 3464.922605 2080.851492 1367.714583 2520.399557 1495.603029 1985.079873 35329.57911 900.2316794 1799.959577 1222.917845 31559.45049 1282.939011 2168.965398 1583.446691 671.1241807 3730.016319 2227.594977 3866.055864 3730.141681 1627.668765 2403.724845 2415.872845 1740.87084 1316.835196 2431.268744 2588.511732 5357.657864 2846.86352 3486.932263 2825.333335 3463.01133 3377.588036 2152.503845 3986.718058 3385.51717 3927.490267 71216.716 5325.295542 4173.183884 5267.232542 2698.600457 2929.653898 2480.109938 3942.522914 4234.991302 4641.066136 2788.290836 2299.710389 4499.653912 2679.200333 4824.837496 4885.488599 4824.263958 5130.872533 4379.296298 3480.203269 2169.431734 2778.674464 3077.052663 2892.988861 2975.396733 2781.306229 3095.046741 3048.274055 2404.131078 2039.409034 2133.250088 2080.036119 2759.499017 2777.983106 3187.769494 1783.170662 1288.553347 1965.28596 2347.130378 1469.80407 putrescine 12042.84525 15690.78681 13631.17798 14201.01982 17287.84714 14912.42464 10965.7867 13064.75678 22374.58094 191.0865077 15230.61943 17121.35647 13315.14309 10285.90799 11726.57075 8591.408853 12496.14199 11415.55261 17342.76187 2769.912775 9999.76067 12706.1855 9362.98913 15586.24184 262.8837878 103.8533017 100.5749238 175.7760074 24633.23345 27920.48834 29417.24647 26974.57963 17985.68183 10172.38485 9574.994992 275.8354059 8966.458631 295.4287351 88.32847026 289.9166149 291.6883937 221.0395146 212.7034308 139.2022231 23998.01087 21973.76159 28608.51957 33574.88012 28926.58885 24945.10322 26782.24708 21904.42953 270.8862008 129.3482292 188.9983301 264.0799381 166.5743772 147.3732078 160.0179925 211.4862511 173.654808 116.3395402 114.9984529 256.2597625 118.8250624 120.1554103 8035.555537 8245.613829 9249.960321 9358.218765 9638.995587 9515.072744 10855.19621 8412.433634 8730.318673 8981.929043 8988.059189 9872.730482 7584.517041 7651.725557 128.0640748 182.4039116 325.2355588 246.3255269 123.4361116 putrescine_minor 2446.549478 2761.529646 2652.296188 2475.087904 3216.013038 3055.64944 2878.85632 2676.512616 3139.169238 3491.979102 2746.889444 3631.920901 3264.517521 3198.767049 3090.79426 3025.693472 2558.134234 2654.366078 3248.945918 3253.131795 2005.813277 3009.458201 2956.795883 3500.395183 3143.322887 1926.537092 2864.727501 2593.910031 3500.07758 3265.584577 3726.234628 3443.689859 3077.041794 2964.364075 3147.24869 3709.318866 3081.736213 4779.251065 1598.156455 4111.060234 2904.162325 2657.737021 3077.894308 2607.622394 3310.242113 5699.334895 4142.362621 3285.667193 3057.66481 3256.85365 3193.453829 3353.268792 3175.012012 2310.587432 2155.159529 2072.60611 1144.935276 2850.982415 1559.074385 2265.362029 4626.585067 3940.236531 3981.634747 4127.612603 2106.09806 2398.685308 2785.206374 2687.905323 2799.666639 2698.57843 2653.103596 2313.103936 2359.280604 3074.741889 2789.84093 2824.425801 2677.416735 3015.068094 2997.729114 2356.036743 3266.44444 3272.847328 2971.820651 2744.770157 3552.21699 salicylic_acid 117764.2779 137748.688 107525.8239 72026.52713 177541.4739 131321.8998 186363.6941 171444.2759 133388.9361 62874.22517 41523.26051 184029.2685 188002.449 98133.67267 112575.7583 117802.9335 132660.427 107074.9934 157630.5558 181239.7093 156183.1718 154212.8411 157603.9864 161001.3442 199796.1917 134605.5479 234261.102 165513.9904 109980.8708 133615.5366 98808.37994 137825.4817 116076.9938 116972.5537 107974.0243 158649.848 111875.9721 85975.58318 119045.5791 105198.1623 230745.5106 175984.2936 296346.3225 279027.5065 161166.4795 55719.43151 175269.1303 161497.1139 125162.0489 103338.6178 79398.86386 128693.1434 162164.8954 256454.7325 217277.6873 427522.2426 324375.1344 208555.354 77143.35293 191114.715 129991.6746 242580.9529 183370.2604 174225.5212 269163.1406 326886.111 149283.5344 137905.8315 142720.0925 134408.0871 137529.1829 129075.6777 123501.8673 156549.7253 156543.6249 148317.5844 145698.9729 149388.2129 141149.912 131535.6759 181782.9016 169334.6713 136780.82 100470.904 172304.2396 serine 2277781.228 2174526.354 2181552.825 2382811.431 2116300.995 2061882.133 2154723.828 2430834.939 2302001.505 3897769.057 2839482.509 1925464.073 1872886.068 2470980.621 2067543.871 2056842.609 2125858.757 2323730.029 2358337.985 2458859.986 2529480.327 2080607.376 2352829.669 2193292.181 3205109.603 2023488.233 3326763.175 3141377.517 1903051.448 1903554.584 1971895.778 1912526.77 2226837.662 1991911.044 2161944.835 3577940.019 2071917.847 3648655.483 1853072.42 3415465.005 2631447.307 2348221.178 2684091.982 2378265.516 2607256.2 2068155.897 2606143.847 1995745.177 1911760.014 2154169.492 2370046.583 2095671.338 3606355.397 2779532.457 2602083.687 2740497.986 2569333.861 2501444.973 1929498.421 2710610.428 2807853.007 2519736.869 2377912.621 2696006.457 2317533.548 2580669.891 2055624.046 2096004.613 2044158.969 2211002.992 2272882.99 2314202.79 2347997.814 1992626.579 2090697.375 2124257.422 2093629.767 2148538.171 2208993.458 2398468.058 3255411.477 3664805.973 3966437.232 4208397.73 3821754.597 stearic_acid 204957.7766 191114.4548 177275.3321 251112.7844 194212.4498 149353.3628 448155.6963 407209.2348 257353.34 170929.4177 121793.9339 689245.5886 1205463.359 349450.2665 97800.2678 93957.26702 83796.08305 83635.50337 57165.88549 52803.8942 41571.78264 747805.0826 80328.46429 110372.993 191625.3574 301678.6719 1059612.084 253454.4356 169719.2631 104148.6368 133471.8534 174584.7305 79848.90257 742264.7816 745212.7675 196017.7598 632751.3366 106620.6671 596460.9608 139475.4726 1821441.36 1010671.604 1569543.66 1675864.497 95902.44293 87752.23445 212009.265 132008.8306 122902.4199 168401.8597 114522.7597 139273.4571 228408.9871 1312463.912 1424791.875 793846.7689 1472266.579 1913082.357 1411687.538 3113732.732 1716061.023 1986210.626 2275479.615 2323472.488 1565279.5 1364292.444 540102.726 530947.8137 508664.1733 508089.5949 537718.6925 524989.3376 537692.1592 515015.2162 588664.6762 482935.2072 510514.9964 523584.0438 504362.1837 474773.7668 183977.8225 158038.6576 137173.8772 206211.4149 177680.568 succinic_acid 58792.73249 44578.19374 43419.79705 35260.53064 52681.29756 44424.91184 57291.6552 46529.83909 49364.25579 176142.8664 44763.81784 78205.07868 62021.96131 36087.48502 73783.51753 59457.09655 60871.29256 56924.37002 62321.73787 78835.2829 71304.05703 55743.45854 64355.11938 60516.77123 183197.2806 93614.99982 156808.4637 177567.7573 47267.26504 57033.42165 49138.90828 49553.5793 66372.18248 59807.44093 60074.8223 167881.4362 60565.32223 184717.1805 80556.74259 184081.0624 129564.168 92247.15744 147875.965 149521.7976 42649.85628 57883.51409 58720.87408 40218.11264 39424.73497 54443.62385 51226.34198 47186.76725 117766.6471 163770.6777 123276.0893 178989.3085 216430.018 127425.873 59282.99608 121022.2695 147912.8508 155386.7637 129036.4784 98008.37658 174991.9936 191668.5197 58316.23824 50490.28287 48685.16594 51012.17292 50993.94081 48307.35864 47198.13923 52997.34825 50256.57119 50794.0334 49511.33726 50073.42273 49236.22478 44011.71567 130949.5692 111223.3909 94902.50293 86541.19548 113950.9608 threonine 111.5848346 503.5945972 1228.822547 429.1389524 384.4628309 601.8124866 5056.106808 3520.315945 4804.755303 1670.738669 5741.99179 8595.72787 13848.64703 13911.43596 12007.24339 5679.397506 11275.32942 8071.288477 13412.70932 12119.38641 12607.96917 11328.31617 11501.94785 13744.57833 206.4709578 196.0376931 187.8872204 219.4772247 333.7900438 513.7385442 949.8245129 478.6205691 8879.231606 9736.649204 9072.283149 280.2843641 9098.950919 75.67632624 153.1026818 414.6233941 64.51674753 342.0849631 205.9776306 203.9647547 741.6933456 5928.009208 652.2910254 990.3387469 606.6249928 637.3578969 478.4445963 471.9985694 519.1985516 1114.814234 234.3193582 278.8290836 224.207706 1398.455115 161.4860475 1119.401645 1415.549799 124.758849 331.5539812 217.8207981 832.5371356 212.2991299 8229.55326 8002.238294 7918.563297 7090.068795 6866.901523 7225.220411 7424.426396 6030.289795 5664.43652 6147.437577 6322.877961 6045.664436 7259.817717 8357.242054 230.1911219 289.2404884 320.6113565 425.791268 302.8756442 threose 144347.1123 136852.5948 108180.4958 100411.5559 150501.1275 95065.75241 118611.1528 111465.6312 73989.79747 66055.05456 32688.26018 113955.7047 69587.03156 42408.39613 148125.551 112485.4353 100260.7705 94870.24489 23956.89335 105350.7955 116962.3586 85437.62769 115514.454 87815.14008 93249.27972 99751.67975 104607.8678 127833.8297 122269.7699 121498.1915 104938.1964 142268.6264 89970.45937 161775.7099 127922.7508 78916.73208 143803.1722 319204.1994 100887.601 283527.7906 110005.598 117664.0702 167504.3721 165081.1819 124345.6361 224631.7719 75655.27195 83919.8056 54495.14518 127693.8259 80590.87908 95199.7245 349139.5808 151707.7921 117684.2459 176992.5551 162376.984 54803.74898 64261.1705 89042.59731 95949.01747 188700.438 171924.9274 153946.2219 194348.2916 242159.5923 128953.6181 127360.1921 116611.3001 84503.18735 81676.59258 73520.70824 64225.88162 171139.4161 164986.7194 152298.8907 146194.1511 141842.1316 129276.2481 102539.3793 239011.3324 250181.2965 61168.94746 37328.87414 193913.5596 tyrosine 13655.6273 16689.43016 16455.71938 20233.7083 28818.64153 11814.0068 6634.71993 6614.78722 4735.290842 970.6518181 4746.382262 10732.19775 8510.510453 5345.180475 6307.212161 3630.428561 2165.187448 5085.682411 1302.652473 4711.837902 5460.631274 5120.045649 4611.462065 4740.515952 5829.701851 6720.125445 10287.37792 12564.58554 16108.02342 13749.48797 10283.50623 21091.41127 2537.766428 3839.920391 2675.577789 8956.865015 2458.85039 2699.607407 4092.552455 4195.263956 7926.47308 24177.51262 27074.70863 13572.58895 4937.985227 5298.93581 8330.868016 3862.398423 7807.597399 9628.172485 4865.552153 10237.67207 13017.21064 7975.853756 4923.599354 18415.36164 16254.70726 6680.565338 1305.100874 2744.402979 3444.679919 6432.351944 11128.71392 4284.1141 7565.957336 9577.049638 8422.897793 8008.576199 9165.624684 5482.76252 7672.965984 5142.910166 5901.124512 14292.28442 14850.3115 10572.30423 8802.367383 7738.243434 8441.362479 5640.895663 4739.991833 10522.09993 992.6620846 1511.383054 5195.745957 uracil 898163.6602 920362.1608 736325.8745 804463.8802 1056353.041 601836.162 690595.3076 739922.4647 686219.1173 1096422.252 641837.1947 595372.5449 747537.3451 428935.457 832890.3968 833721.8313 865123.3676 732863.6568 717456.0235 780828.5478 578172.4208 838013.2367 702404.6074 673898.4599 703099.0501 396391.7162 1160594.833 759703.9039 503407.2828 448355.4099 415432.4837 413627.4632 916952.5527 946035.1954 927142.972 667680.7325 849733.2689 976012.1327 375030.9076 947977.2347 738712.2157 360218.0976 703823.8822 763471.3417 240298.6884 592948.1135 302923.1132 535378.982 333480.8014 355278.0579 399530.7311 377733.6022 678694.0892 961147.6073 883814.048 1300254.465 1317712.265 737975.0487 448358.6705 858765.9895 1015070.238 1145727.099 1003437.67 888673.1629 1361041.307 1534482.631 732988.7185 732253.6058 710597.5608 681797.8805 717642.2599 674419.6411 678892.3892 703063.9768 706896.2513 680509.4623 673679.0754 688853.772 669790.7497 639607.8795 554865.9728 511784.9864 521358.7663 595096.081 637328.0745 valine 39895.39026 31087.96272 24509.23331 18763.03751 67072.69321 24727.00873 36002.74706 57817.08867 47731.45071 112076.4644 19428.17539 15209.98313 59728.43643 17567.03117 56952.21316 27992.70968 41955.57241 58707.28593 59707.787 34711.23297 40500.496 83652.60958 14826.71111 21899.07381 76489.02793 7170.545383 22712.24929 93227.3213 28606.27854 84888.96201 61775.46647 29373.62807 103867.6814 75805.06671 74764.00177 125617.4459 72715.89747 33491.1403 11185.91747 99108.84749 52144.07099 23156.52058 43288.93142 33558.15733 9273.655724 57472.60125 12966.11935 49449.6778 41577.37026 40398.39539 74194.95962 33544.23764 106047.4329 24666.42813 82508.37812 48713.61816 75254.36768 66913.79775 12460.85064 77327.24266 65894.10625 23405.67854 90653.87784 59960.20835 28842.49879 27545.07496 30419.75751 30437.15285 35390.55142 22341.47722 23692.92138 17697.05357 24630.88951 46816.04084 37149.02742 31775.96459 35323.90751 38252.54417 40698.92841 28958.53952 49027.46683 74917.19514 86113.43584 102571.7089 48445.24503 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention_index quantmass _1_5_anhydroglucitol 635618 217 _1_monopalmitin 902507 371 _1_monostearin 960911 399 _2_hydroxybutanoic_acid 259826 131 alanine 244959 116 alpha_ketoglutarate 508594 198 aminomalonic_acid 457163 218 arachidiic_acid 856790 117 asparagine_dehydrated 476109 100 benzoic_acid 338781 179 beta_hydroxybutyric_acid 280289 147 capric_acid 452601 229 catechol__likely_ 377637 254 citric_acid 619803 273 creatine_major_dehydrated_TMS3 501579 143 enolpyruvate_nist 235895 147 epsilon_caprolactam__likely_ 200661 170 fructose 640102 217 fumaric_acid 392268 245 glucose_2 659971 319 glutamine_3TMS_major 601223 156 glycerol_alpha_phosphate 593779 299 glycine 370374 174 glycolic_acid 229350 177 heptadecanoic_acid 751505 117 hexitol 704774 318 isoheptadecanoic_acid_nist 737921 117 isoleucine 360577 158 isothreonic_acid_2 492628 292 lauric_acid_1 548858 117 lauric_acid_2 548658 257 leucine 347456 158 linoleic_acid 777348 337 lysine 665216 156 methionine__likely_ 483951 176 methyltetrahydrophenanthrenone2 591810 197 myo_inositol 730658 217 myristic_acid 634958 285 n_methylalanine 288139 130 octadecanol 755925 327 oleic_acid 779249 339 oxalic_acid 260471 147 palmitic_acid 714747 313 palmitoleic_acid_1 706886 129 phenol 219841 151 phenylacetic_acid 367148 164 phenylalanine 536679 218 phthalic_acid 567608 147 pipecolinic_acid 403737 156 proline 365741 142 pseudo_uridine 815915 217 putrescine 588605 174 putrescine_minor 384511 146 salicylic_acid 481513 267 serine 396979 204 stearic_acid 788356 117 succinic_acid 371358 147 threonine 411756 218 threose 445999 205 tyrosine 672235 218 uracil 386386 241 valine 315026 144 METABOLITES_END #END