#METABOLOMICS WORKBENCH mchughce_20191213_083857 DATATRACK_ID:1868 STUDY_ID:ST001295 ANALYSIS_ID:AN002156 PROJECT_ID:PR000877 VERSION 1 CREATED_ON December 22, 2019, 5:29 pm #PROJECT PR:PROJECT_TITLE Estimating Platelet Mitochondrial Function in Patients with Sepsis PR:PROJECT_TYPE Quantitative NMR Metabolomics PR:PROJECT_SUMMARY Sepsis patients and ill controls admitted to the ED had matched whole blood (WB) PR:PROJECT_SUMMARY and isolated platelet samples collected. The control group was chosen to PR:PROJECT_SUMMARY represent an acutely ill 127 cohort of the same racial, sex, and age as the PR:PROJECT_SUMMARY sepsis cohort. NMR was run on extracted WB and platelets to determine how the PR:PROJECT_SUMMARY metabolome reflects mitochondrial function PR:INSTITUTE University of Michigan, University of Mississippi, University of Minnesota PR:DEPARTMENT Clinical Pharmacy (UMich); Emergency Medicine (UMiss) PR:LABORATORY Stringer NMR Metabolomics Laboratory PR:LAST_NAME McHugh PR:FIRST_NAME Cora PR:ADDRESS 428 Church St, Ann Arbor, MI, 48103, USA PR:EMAIL mchughce@med.umich.edu PR:PHONE 7343530164 PR:FUNDING_SOURCE GM111400, K23GM113041 PR:CONTRIBUTORS Kathleen Stringer, Mike Puskarich, Marc McCann #STUDY ST:STUDY_TITLE Estimating Platelet Mitochondrial Function in Patients with Sepsis - WB NMRs ST:STUDY_TITLE (part-II) ST:STUDY_TYPE single timepoint ST:STUDY_SUMMARY Relationships between platelet mitochondrial oxygen consumption rates (mOCR) and ST:STUDY_SUMMARY metabolites in platelets as measured by quantitative 1H-NMR metabolomics in WB. ST:STUDY_SUMMARY Comparison of mitochondrial function and metabolomics in patients with sepsis ST:STUDY_SUMMARY and non-sepsis ED patients ST:INSTITUTE University of Michigan, University of Mississippi, University of Minnesota ST:DEPARTMENT Clinical Pharmacy (UMich); Emergency Medicine (UMiss) ST:LABORATORY Stringer NMR Metabolomics Laboratory ST:LAST_NAME McHugh ST:FIRST_NAME Cora ST:ADDRESS 428 Church St, Ann Arbor, MI, 48103, USA ST:EMAIL mchughce@med.umich.edu ST:PHONE 7343530164 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 26 ST:NUM_MALES 14 ST:NUM_FEMALES 12 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 32-67 SU:GENDER Male and female SU:HUMAN_RACE Caucasian (C) and African American (AA) SU:HUMAN_ETHNICITY non-hispanic SU:HUMAN_INCLUSION_CRITERIA Sepsis: 1) Suspected or confirmed infection; 2) Any two of four criteria of SU:HUMAN_INCLUSION_CRITERIA systemic inflammatory response in ED(18); 3) Age ≥ 18; 4) Lactate ≥ 2.0 SU:HUMAN_INCLUSION_CRITERIA mmol/L; 5) Enrollment within 2 hours of initiation of quantitative resuscitation SU:HUMAN_INCLUSION_CRITERIA protocol. Controls: admitted to the emergency department and had no medical SU:HUMAN_INCLUSION_CRITERIA conditions that required chronic administration of medication expected to affect SU:HUMAN_INCLUSION_CRITERIA platelet function (aspirin, PGY12 inhibitors, etc) SU:HUMAN_EXCLUSION_CRITERIA Exclusion criteria were:1) any primary diagnosis other than sepsis; 2) SU:HUMAN_EXCLUSION_CRITERIA established Do Not Resuscitate status; 3) transferred from another hospital with SU:HUMAN_EXCLUSION_CRITERIA sepsis therapy already initiated; 4) cardiopulmonary resuscitation (chest SU:HUMAN_EXCLUSION_CRITERIA compression or defibrillation) prior to enrollment; 5) patient or legal SU:HUMAN_EXCLUSION_CRITERIA representative unable to understand and sign informed consent. #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 C13H15 233_42 Condition:Control Age=61; Gender=M; Race=Caucasian; RAW_FILE_NAME=233.42 SUBJECT_SAMPLE_FACTORS HAPS03 233_43 Condition:Sepsis Age=59; Gender=M; Race=Caucasian; RAW_FILE_NAME=233.43 SUBJECT_SAMPLE_FACTORS HAPS19 233_44 Condition:Sepsis Age=38; Gender=M; Race=Caucasian; RAW_FILE_NAME=233.44 SUBJECT_SAMPLE_FACTORS HAPS16 233_46 Condition:Sepsis Age=43; Gender=M; Race=Caucasian; RAW_FILE_NAME=233.46 SUBJECT_SAMPLE_FACTORS C08H11 233_47 Condition:Control Age=55; Gender=M; Race=African-American; RAW_FILE_NAME=233.47 SUBJECT_SAMPLE_FACTORS HAPS24 233_48 Condition:Sepsis Age=69; Gender=F; Race=African-American; RAW_FILE_NAME=233.48 SUBJECT_SAMPLE_FACTORS HAPS28 233_49 Condition:Sepsis Age=54; Gender=M; Race=Caucasian; RAW_FILE_NAME=233.49 SUBJECT_SAMPLE_FACTORS HAPS26 233_50 Condition:Sepsis Age=49; Gender=F; Race=Caucasian; RAW_FILE_NAME=233.50 SUBJECT_SAMPLE_FACTORS C01H08 233_51 Condition:Control Age=29; Gender=F; Race=Caucasian; RAW_FILE_NAME=233.51 SUBJECT_SAMPLE_FACTORS C03H02 233_52 Condition:Control Age=56; Gender=M; Race=African-American; RAW_FILE_NAME=233.52 SUBJECT_SAMPLE_FACTORS C10H09 233_54 Condition:Control Age=56; Gender=M; Race=African-American; RAW_FILE_NAME=233.54 SUBJECT_SAMPLE_FACTORS HAPS14 233_55 Condition:Sepsis Age=39; Gender=F; Race=African-American; RAW_FILE_NAME=233.55 SUBJECT_SAMPLE_FACTORS HAPS25 233_56 Condition:Sepsis Age=70; Gender=M; Race=African-American; RAW_FILE_NAME=233.56 SUBJECT_SAMPLE_FACTORS HAPS10 233_57 Condition:Sepsis Age=55; Gender=M; Race=African-American; RAW_FILE_NAME=233.57 SUBJECT_SAMPLE_FACTORS HAPS27 233_58 Condition:Sepsis Age=24; Gender=F; Race=African-American; RAW_FILE_NAME=233.58 SUBJECT_SAMPLE_FACTORS HAPS22 233_59 Condition:Sepsis Age=52; Gender=M; Race=Caucasian; RAW_FILE_NAME=233.59 SUBJECT_SAMPLE_FACTORS HAPS15 233_60 Condition:Sepsis Age=68; Gender=M; Race=Caucasian; RAW_FILE_NAME=233.60 SUBJECT_SAMPLE_FACTORS C11H21 233_61 Condition:Control Age=33; Gender=F; Race=African-American; RAW_FILE_NAME=233.61 SUBJECT_SAMPLE_FACTORS C12H05 233_62 Condition:Control Age=64; Gender=F; Race=African-American; RAW_FILE_NAME=233.62 SUBJECT_SAMPLE_FACTORS HAPS02 233_63 Condition:Sepsis Age=55; Gender=M; Race=African-American; RAW_FILE_NAME=233.63 SUBJECT_SAMPLE_FACTORS HAPS05 233_64 Condition:Sepsis Age=73; Gender=F; Race=African-American; RAW_FILE_NAME=233.64 SUBJECT_SAMPLE_FACTORS HAPS04 233_66 Condition:Sepsis Age=78; Gender=M; Race=African-American; RAW_FILE_NAME=233.66 SUBJECT_SAMPLE_FACTORS C09H13 233_67 Condition:Control Age=30; Gender=F; Race=African-American; RAW_FILE_NAME=233.67 SUBJECT_SAMPLE_FACTORS HAPS29 233_68 Condition:Sepsis Age=62; Gender=F; Race=Caucasian; RAW_FILE_NAME=233.68 SUBJECT_SAMPLE_FACTORS C14H27 233_69 Condition:Control Age=24; Gender=F; Race=African-American; RAW_FILE_NAME=233.69 SUBJECT_SAMPLE_FACTORS C15H30 233_70 Condition:Control Age=36; Gender=M; Race=African-American; RAW_FILE_NAME=233.70 SUBJECT_SAMPLE_FACTORS C16H19 233_71 Condition:Control Age=37; Gender=M; Race=Caucasian; RAW_FILE_NAME=233.71 SUBJECT_SAMPLE_FACTORS HAPS21 233_72 Condition:Sepsis Age=28; Gender=F; Race=African-American; RAW_FILE_NAME=233.72 SUBJECT_SAMPLE_FACTORS HAPS18 233_74 Condition:Sepsis Age=67; Gender=F; Race=Caucasian; RAW_FILE_NAME=233.74 SUBJECT_SAMPLE_FACTORS HAPS30 233_75 Condition:Sepsis Age=32; Gender=M; Race=African-American; RAW_FILE_NAME=233.75 SUBJECT_SAMPLE_FACTORS C02H03 233_76 Condition:Control Age=53; Gender=M; Race=Caucasian; RAW_FILE_NAME=233.76 SUBJECT_SAMPLE_FACTORS HAPS09 233_77 Condition:Sepsis Age=66; Gender=M; Race=African-American; RAW_FILE_NAME=233.77 SUBJECT_SAMPLE_FACTORS C07H06 233_78 Condition:Control Age=53; Gender=M; Race=African-American; RAW_FILE_NAME=233.78 SUBJECT_SAMPLE_FACTORS HAPS12 233_79 Condition:Sepsis Age=67; Gender=M; Race=African-American; RAW_FILE_NAME=233.79 SUBJECT_SAMPLE_FACTORS C06H14 233_80 Condition:Control Age=35; Gender=F; Race=African-American; RAW_FILE_NAME=233.80 #COLLECTION CO:COLLECTION_SUMMARY WB samples (12 mL each) were collected by direct venipuncture or from an CO:COLLECTION_SUMMARY indwelling line into K2 EDTA-containing tubes. Samples were flash frozen and CO:COLLECTION_SUMMARY stored at -80C. CO:SAMPLE_TYPE Blood (whole) CO:COLLECTION_METHOD direct venipuncture or indwelling line CO:COLLECTION_FREQUENCY once CO:VOLUMEORAMOUNT_COLLECTED 12mL CO:STORAGE_CONDITIONS -80℃ CO:COLLECTION_VIALS K2 EDTA-containing Vacutainer tubes (BD 134367863; Becton-Dickinson, Franklin CO:COLLECTION_VIALS Lakes, NJ USA) CO:ADDITIVES K2 EDTA #TREATMENT TR:TREATMENT_SUMMARY No treatment. Sepsis and non-sepsis controls had platelets isolated. TR:TREATMENT_SUMMARY Mitochondrial function was measured via mitochondrial oxygen consumption (mOCR) #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Methanol:cholorform precipitation SP:SAMPLEPREP_PROTOCOL_ID WB methanol Chlorform precipitation SP:SAMPLEPREP_PROTOCOL_FILENAME 233.5.1_-_HAPS_WB_MeOHCHCl3_Precipitation SP:PROCESSING_METHOD precipitation SP:PROCESSING_STORAGE_CONDITIONS On ice SP:EXTRACTION_METHOD Methanol chloroform precipitation SP:EXTRACT_ENRICHMENT Lyophilization SP:EXTRACT_STORAGE -80℃ SP:SAMPLE_RESUSPENSION 500uL 50mM sodium phosphate buffer in D2O SP:SAMPLE_SPIKING 4.99 mM DSS internal standard #ANALYSIS AN:ACQUISITION_DATE 04/05/2018, 04/09/2018, 04/10/2018 #NMR NM:INSTRUMENT_NAME Bruker 18.8 Tesla (800 MHz) NMR spectrometer ascend NM:INSTRUMENT_TYPE FT-NMR NM:NMR_EXPERIMENT_TYPE 1D-1H NM:NMR_COMMENTS Arrayed for water saturation frequency and 90deg. pulse width for each sample NM:STANDARD_CONCENTRATION 10% (~0.5mM) NM:SPECTROMETER_FREQUENCY 800 MHz NM:NMR_PROBE Triple resonance inverse detection TCI cryoprobe NM:NMR_SOLVENT D20 NM:NMR_TUBE_SIZE 5mm NM:SHIMMING_METHOD Auto shim (gradient shimming) NM:PULSE_SEQUENCE noesygppr1d NM:WATER_SUPPRESSION saturation at 80 Hz induced field strength NM:PULSE_WIDTH 5.5ms NM:OFFSET_FREQUENCY around -178Hz NM:PRESATURATION_POWER_LEVEL 80db NM:CHEMICAL_SHIFT_REF_CPD DSS-d6 NM:TEMPERATURE 25 NM:NUMBER_OF_SCANS 32 #NMR_METABOLITE_DATA NMR_METABOLITE_DATA:UNITS μM NMR_METABOLITE_DATA_START Samples 233_42 233_43 233_44 233_46 233_47 233_48 233_49 233_50 233_51 233_52 233_54 233_55 233_56 233_57 233_58 233_59 233_60 233_61 233_62 233_63 233_64 233_66 233_67 233_68 233_69 233_70 233_71 233_72 233_74 233_75 233_76 233_77 233_78 233_79 233_80 Factors Condition:Control Condition:Sepsis Condition:Sepsis Condition:Sepsis Condition:Control Condition:Sepsis Condition:Sepsis Condition:Sepsis Condition:Control Condition:Control Condition:Control Condition:Sepsis Condition:Sepsis Condition:Sepsis Condition:Sepsis Condition:Sepsis Condition:Sepsis Condition:Control Condition:Control Condition:Sepsis Condition:Sepsis Condition:Sepsis Condition:Control Condition:Sepsis Condition:Control Condition:Control Condition:Control Condition:Sepsis Condition:Sepsis Condition:Sepsis Condition:Control Condition:Sepsis Condition:Control Condition:Sepsis Condition:Control 2-Hydroxybutyrate 61.80523256 80.53571429 122.869898 80.24107143 24.9375 29.91253644 98.24534161 47.98469388 36.08156028 27.78645833 17.92 31.90670554 196.8 92.1975 184.395 129.96 57.475 36.1625 36.5170068 97.74285714 65.47521866 39.28571429 52.8 60.5625 17.39375 33.06 64.8375 48.165 85.06377551 49.24489796 48.98639456 55.4325 42.75 163.1895044 31.98979592 2-Oxoisocaproate 21.54069767 18.49702381 16.72193878 11.53571429 10.9725 8.309037901 11.15217391 14.45153061 16.96808511 12.31770833 10.304 10.303207 35.68 12.9675 30.6375 16.302 5.9125 12.7875 9.727891156 8.642857143 9.638483965 9.271428571 11.6875 13.395 8.3375 10.76666667 14.6775 13.2525 11.19642857 9.306122449 7.496598639 10.4025 18.32142857 3.822157434 10.32397959 3-Hydroxybutyrate 95.27616279 75.13392857 406.4158163 402.0535714 57.285 46.36443149 113.6459627 37.18112245 25.35460993 32.79947917 20.60641399 126.08 1084.8525 218.88 150.708 80.1625 98.5875 53.1292517 659.6857143 54.17492711 18.85714286 271.15 41.895 18.1125 21.02666667 167.58 370.6425 29.80867347 215.494898 166.3469388 87.78 25.30102041 9.139941691 ADP 137.3633721 54.3452381 52.78316327 138.5982143 80.37 75.6122449 143.2080745 62.85714286 92.64184397 80.92447917 106.176 47.02915452 51.52 69.9675 20.0925 99.522 48.125 66.55 82.01360544 43.21428571 73.6180758 104.8142857 80.575 91.0575 106.375 110.4533333 127.11 114 117.7806122 76 105.5986395 60.5625 39.84183673 56.66763848 56.27295918 AMP 50.37209302 36.17559524 8.724489796 32.91071429 34.77 29.74635569 100.5465839 34.375 38.22695035 36.953125 31.06133333 18.11370262 22.88 47.595 30.21 45.258 32.725 23.2375 31.72789116 9.9 43.87172012 31.9 35.475 16.815 22.425 13.80666667 15.8175 77.805 57.29081633 48.56632653 67.72789116 36.0525 54.09183673 52.84548105 71.10459184 ATP 248.2151163 190.6994048 253.8826531 277.875 225.2925 226.6705539 285.1770186 207.7933673 229.5567376 253.3723958 252.672 179.6413994 174.24 119.13 34.3425 243.96 141.4875 186.45 224.7891156 200.5142857 146.2390671 217.4857143 109.3125 163.7325 222.8125 171.5066667 252.0825 251.94 266.9693878 219.4693878 356.2176871 145.7775 230.0357143 221.0204082 174.9260204 Acetate 58.49127907 37.32142857 35.33418367 90.58928571 55.86 54.67346939 59.30124224 42.93367347 42.90780142 29.36197917 49.728 45.20116618 40.64 81.6525 39.1875 34.656 93.775 48.125 34.72108844 35.35714286 25.75801749 73.7 37.675 63.1275 48.5875 49.90666667 52.44 46.8825 42.16836735 26.17346939 758.4489796 41.4675 39.55102041 43.04081633 37.36989796 Alanine 408.9418605 273.6904762 159.2219388 134.1875 157.89 115.9941691 347.4875776 189.9744898 324.7340426 221.4322917 227.4346667 130.7842566 187.2 147.4875 255.36 135.546 201.025 128.2875 177.4965986 114.8714286 140.4227405 167.6714286 230.5875 157.1775 240.925 214.8266667 145.7775 154.755 188.0127551 66.79081633 132.6122449 122.835 226.1096939 80.26530612 167.3647959 Betaine 54.51453488 27.99107143 46.38520408 92.11607143 89.205 27.08746356 48.68012422 20.20408163 30.81560284 60.87239583 49.28 67.46938776 32 16.245 42.066 21.0375 14.9875 81.41496599 42.42857143 47.36151603 31.58571429 31.4875 29.355 62.24375 24.57333333 36.195 30.78 29.80867347 65.23979592 70.44217687 34.485 47.1122449 54.17492711 55.10969388 Carnitine 29.49418605 30.11904762 24.28316327 13.40178571 19.8075 11.63265306 60.00931677 33.95408163 29.06028369 17.6171875 35.24266667 19.11078717 50.72 20.9475 54.15 31.008 16.3625 9.7625 20.65306122 21.43731778 28.44285714 27.225 52.8675 19.11875 19.76 38.0475 30.6375 37.2244898 24.62244898 31.66666667 24.51 31.84438776 59.65889213 22.68367347 Choline 22.36918605 6.875 22.82908163 6.616071429 13.2525 8.309037901 9.204968944 7.576530612 31.9858156 12.60416667 32.40533333 9.638483965 6.24 42.3225 20.6625 33.402 24.8875 12.7875 20.80272109 41.64285714 6.813411079 17.12857143 30.8 3.705 7.7625 26.22 10.4025 18.525 14.68622449 13.18367347 30.76190476 9.975 29.51785714 14.29154519 10.17857143 Creatine 245.8953488 185.4613095 78.52040816 221.7232143 125.8275 199.5830904 138.0745342 94.42602041 104.929078 159.5572917 132.3093333 285.4985423 99.52 518.985 62.5575 137.598 113.3 95.0125 212.0680272 175.5285714 190.4431487 80.45714286 230.3125 367.935 170.63125 143.1333333 268.185 128.6775 132.6122449 184.377551 129.6394558 147.4875 162.130102 199.7492711 136.3928571 Creatinine 76.71802326 36.66666667 25.44642857 71.1075 32.23906706 69.56832298 30.72704082 23.40425532 58.0078125 51.81866667 30.57725948 52.32 81.51 51.585 30.666 73.7 22.1375 27.83673469 162.8 92.39650146 46.35714286 26.95 79.6575 36.65625 39.14 45.6 975.6975 165.0382653 24.91326531 22.36054422 71.1075 44.3494898 54.50728863 26.75510204 Glucose 3566.80814 5636.517857 3847.645408 4442.776786 3365.1375 3635.702624 7012.23913 3699.030612 3502.056738 2744.557292 3165.418667 4406.282799 4774.4 4222.9875 15760.3575 3214.914 7667.9625 3045.075 3242.380952 3929.514286 4752.603499 6234.8 2883.375 5035.5225 3261.1125 3722.48 3617.9325 7530.6975 5301.581633 2802.112245 3079.034014 3125.4525 4282.415816 3645.008746 2885.625 Glutamate 148.2994186 123.2589286 87.97193878 158.4464286 141.93 158.8688047 577.7888199 132.869898 113.9007092 125.0390625 165.76 216.8658892 162.88 204.63 103.17 127.338 160.05 108.625 122.8707483 270.6 130.9504373 81.4 271.0125 108.1575 222.66875 111.5933333 155.61 637.1175 184.2321429 108.377551 120.0748299 66.5475 138.1377551 71.62390671 121.125 Glutamine 530.3982558 351.6071429 360.6122449 482.125 343.8525 270.7084548 828.447205 610.6122449 335.8510638 359.0755208 422.1653333 292.9766764 396.48 326.7525 315.9225 620.16 237.325 281.4625 382.0816327 154.9428571 219.1924198 306.7428571 431.3375 335.73 406.8125 364.8 447.735 510.8625 359.4489796 208.0306122 404.4285714 384.75 291.252551 224.1778426 325.7142857 Glutathione 314.6598837 296.6071429 275.4030612 387.8035714 435.6225 358.6180758 778.8819876 338.5586735 342.287234 409.6354167 461.2906667 321.393586 193.6 169.4325 332.652 350.35 352.6875 321.9183673 512.6 269.7113703 214.1857143 425.2875 176.8425 659.525 180.6266667 459.705 575.985 354.7959184 331.8214286 408.952381 268.6125 190.0484694 168.1749271 348.3979592 Glycine 265.1162791 140.2827381 148.752551 203.0625 264.6225 133.1107872 309.7826087 178.0484694 134.3794326 198.515625 222.9546667 143.9125364 174.4 197.3625 181.26 189.126 185.7625 208.175 196.0544218 120.2142857 129.9533528 103.2428571 262.9 168.8625 215.48125 165.4266667 271.1775 441.465 134.502551 175.75 195.0408163 132.9525 166.7831633 108.6822157 152.8239796 Isoleucine 86.65988372 51.07142857 53.21938776 43.9375 36.195 19.44314869 49.38819876 46.16071429 45.63829787 35.52083333 63.46666667 31.57434402 52 42.465 88.635 62.814 34.7875 38.91156463 44 26.42274052 34.57142857 45.2375 19.095 33.925 38.25333333 62.8425 69.1125 48.42091837 32.76530612 40.84353741 37.905 53.80102041 19.7755102 26.31887755 Lactate 1334.031977 2100.803571 716.4260204 580.0089286 488.6325 1493.300292 2765.73913 837.4872449 1170.212766 777.8776042 597.184 1439.125364 1167.68 871.9575 2783.4525 633.726 3894.55 518.65 571.8503401 1128.6 1276.434402 962.3428571 787.325 1246.59 972.6125 742.9 617.4525 566.4375 798.872449 582.8928571 939.7891156 545.6325 1164.283163 614.5364431 969.5816327 Leucine 113.1715116 92.64880952 96.11479592 65.48214286 54.72 34.56559767 101.431677 80.11479592 80.15957447 68.3203125 107.52 54.50728863 245.28 71.535 149.7675 98.496 20.625 61.05 67.19727891 65.68571429 54.17492711 70.55714286 75.35 61.4175 56.20625 55.22666667 104.595 91.485 90.58928571 47.40306122 59.71428571 77.0925 95.09693878 42.87463557 55.4005102 Lysine 146.6424419 110 87.97193878 154.0357143 86.7825 61.32069971 169.9378882 112.6658163 97.5177305 57.578125 117.376 42.70845481 96.48 69.3975 115.14 126.654 50.05 57.75 107.9047619 51.38571429 84.25364431 86.58571429 70.8125 68.5425 95.01875 90.18666667 115.8525 161.4525 100.4770408 51.95918367 70.18367347 78.8025 97.56887755 104.6938776 103.5306122 O-Acetylcarnitine 23.69476744 13.25892857 12.21428571 12.89285714 15.96 6.813411079 23.18944099 28.90306122 9.946808511 7.877604167 16.128 13.79300292 32.96 18.24 54.2925 13.794 9.075 8.1125 9.428571429 38.97142857 16.28571429 5.185714286 20.075 22.515 10.925 11.52666667 20.805 17.5275 19.7755102 17.64285714 26.36734694 13.11 15.12244898 17.28279883 14.68622449 Ornithine 43.08139535 42.55952381 38.67857143 46.48214286 47.025 22.10204082 59.1242236 60.89285714 33.15602837 54.42708333 58.688 29.91253644 59.2 44.745 33.63 55.746 33.1375 40.2875 74.82993197 27.81428571 25.25947522 25.7925 42.2625 27.48666667 63.9825 95.19 12.21428571 17.54591837 38 41.1825 34.46173469 33.73469388 45.36734694 Phenylalanine 68.10174419 84.62797619 41.00510204 56.32142857 40.8975 42.87463557 96.47515528 38.86479592 41.34751773 31.796875 44.50133333 43.20699708 92.32 50.445 54.0075 39.33 24.8875 30.9375 30.82993197 99.94285714 58.9941691 51.22857143 26.95 78.945 32.4875 26.34666667 45.7425 138.795 45.22193878 24.91326531 24.94557823 27.93 23.99234694 30.57725948 35.04336735 Proline 274.8924419 154.1964286 116.9081633 150.9821429 145.92 63.81341108 208.8819876 72.39795918 167.1453901 72.04427083 169.1946667 129.2886297 176 80.2275 132.3825 73.416 64.7625 101.6190476 60.65714286 93.72594752 49.18571429 81.8125 162.45 154.3875 120.84 141.075 76.095 110.8010204 83.07653061 117.2312925 83.3625 92.33418367 Taurine 254.6773256 149.1220238 183.3596939 221.7232143 138.3675 141.7521866 542.3850932 484.3367347 254.7163121 180.8984375 276.416 156.5422741 358.72 202.065 248.292 216.0125 188.65 156.244898 155.2571429 244.7842566 230.6857143 202.2625 183.54 201.25 128.6933333 323.6175 304.2375 259.6989796 193.7806122 180.6938776 172.5675 224.9464286 137.0991254 137.119898 Threonine 68.93023256 68.25892857 63.25255102 74.64285714 61.275 67.46938776 89.39440994 89.23469388 91.47163121 88.37239583 114.24 53.76 39.9 109.896 84.15 71.68707483 35.51428571 102.7125 124.6875 84.66875 105.26 65.9775 69.54 34.46173469 39.93877551 46.455 72.12244898 106.002551 Tyrosine 65.94767442 38.95833333 38.67857143 54.625 45.6 32.73760933 90.10248447 34.93622449 55.78014184 36.80989583 68.69333333 88 57.855 40.755 64.638 26.2625 34.27210884 33 41.48571429 49.225 75.9525 58.79375 45.09333333 43.4625 54.435 35.33418367 27.33673469 28.69387755 27.93 34.31632653 54.09183673 Valine 207.4534884 142.7380952 136.6836735 116.375 89.205 43.70553936 149.4037267 91.19897959 158.9539007 102.5520833 178.6026667 78.60349854 351.04 114.4275 238.9725 139.308 49.5 83.1875 135.4421769 92.24285714 87.90962099 116.6 102.1625 116.565 98.18125 101.3333333 150.765 123.8325 138.1377551 62.23469388 90.99319728 104.1675 150.497449 61.48688047 109.2015306 myo-Inositol 42.0872093 54.67261905 25.30102041 25.78571429 39.045 47.02915452 37.52795031 40.26785714 17.90364583 36.39358601 40 82.935 27.588 29.63265306 159.3428571 128.1253644 44.15714286 25.7125 52.0125 30.61875 32.68 20.805 115.5994898 20.84183673 27.53061224 26.9325 18.6122449 27.08746356 NMR_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG Compound ID 2-Hydroxybutyrate C05984 2-Oxoisocaproate C00233 3-Hydroxybutyrate C01089 ADP C00008 AMP C00020 ATP C00002 Acetate C00033 Alanine C00041 Betaine C00719 Carnitine C00318 Choline C00114 Creatine C00300 Creatinine C00791 Glucose C00031 Glutamate C00025 Glutamine C00064 Glutathione C00051 Glycine C00037 Isoleucine C00407 Lactate C00186 Leucine C00123 Lysine C00047 O-Acetylcarnitine C02571 Ornithine C00077 Phenylalanine C00079 Proline C00148 Taurine C00245 Threonine C00188 Tyrosine C00082 Valine C00183 myo-Inositol C00137 METABOLITES_END #END