#METABOLOMICS WORKBENCH umichnmrmetabolomics_20211130_064630_mwtab.txt DATATRACK_ID:2953 STUDY_ID:ST002022 ANALYSIS_ID:AN003292 PROJECT_ID:PR001284 VERSION 1 CREATED_ON December 14, 2021, 9:46 am #PROJECT PR:PROJECT_TITLE A Sentinel Serum Quality Management Program for NMR Metabolomics PR:PROJECT_TYPE Metabolomics PR:PROJECT_SUMMARY Pooled human serum (Sentinel Serum Samples) was aliquoted for storage at -80C PR:PROJECT_SUMMARY and subsequently had NMR spectra acquired annually for three years. This was to PR:PROJECT_SUMMARY determine sentinel serum sample utility for a quality management program to PR:PROJECT_SUMMARY monitor NMR reproducibility. Sentinel serum quality control samples allowed the PR:PROJECT_SUMMARY quantification of variance between different profilers within a project. They PR:PROJECT_SUMMARY also demonstrated declines in metabolite concentrations over time. A sentinel PR:PROJECT_SUMMARY program is useful for tracking changes in QC serum samples from long-term PR:PROJECT_SUMMARY storage. Separately, QC samples show negligible variance introduced by multiple PR:PROJECT_SUMMARY profilers of NMR spectra within a project. PR:INSTITUTE University of Michigan PR:DEPARTMENT Clinical Pharmacy PR:LABORATORY UMich NMR Metabolomics Laboratory PR:LAST_NAME Stringer PR:FIRST_NAME Kathleen PR:ADDRESS 428 Church Street PR:EMAIL stringek@med.umich.edu; stringek@umich.edu PR:PHONE 7346474775 PR:FUNDING_SOURCE NIH/NIGMS PR:CONTRIBUTORS T. Flott, K Stringer #STUDY ST:STUDY_TITLE A Sentinel Serum Quality Management Program for NMR Metabolomics ST:STUDY_SUMMARY Pooled human serum (Sentinel Serum Samples) was aliquoted for storage at -80C ST:STUDY_SUMMARY and subsequently had NMR spectra acquired annually for three years. This was to ST:STUDY_SUMMARY determine sentinel serum sample utility for a quality management program to ST:STUDY_SUMMARY monitor NMR reproducibility. Sentinel serum quality control samples allowed the ST:STUDY_SUMMARY quantification of variance between different profilers within a project. They ST:STUDY_SUMMARY also demonstrated declines in metabolite concentrations over time. A sentinel ST:STUDY_SUMMARY program is useful for tracking changes in QC serum samples from long-term ST:STUDY_SUMMARY storage. Separately, QC samples show negligible variance introduced by multiple ST:STUDY_SUMMARY profilers of NMR spectra within a project. ST:INSTITUTE University of Michigan ST:DEPARTMENT Clinical Pharmacy ST:LABORATORY UMich NMR Metabolomics Laboratory ST:LAST_NAME Stringer ST:FIRST_NAME Kathleen ST:ADDRESS 428 Church Street ST:EMAIL stringek@med.umich.edu; stringek@umich.edu ST:NUM_GROUPS 3 ST:TOTAL_SUBJECTS 1 ST:STUDY_COMMENTS Samples were aliquots of a batch of pooled human serum, collected from multiple ST:STUDY_COMMENTS different individuals ST:STUDY_TYPE Pharmacometabolomics ST:PHONE 7346474775 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 Pooled Human Serum 236_001 Year:1 RAW_FILE_NAME=236_001 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_002 Year:1 RAW_FILE_NAME=236_002 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_003 Year:1 RAW_FILE_NAME=236_003 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_004 Year:1 RAW_FILE_NAME=236_004 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_005 Year:1 RAW_FILE_NAME=236_005 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_006 Year:1 RAW_FILE_NAME=236_006 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_007 Year:1 RAW_FILE_NAME=236_007 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_008 Year:1 RAW_FILE_NAME=236_008 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_009 Year:1 RAW_FILE_NAME=236_009 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_010 Year:1 RAW_FILE_NAME=236_010 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_011 Year:1 RAW_FILE_NAME=236_011 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_012 Year:1 RAW_FILE_NAME=236_012 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_013 Year:2 RAW_FILE_NAME=236_013 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_014 Year:2 RAW_FILE_NAME=236_014 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_015 Year:2 RAW_FILE_NAME=236_015 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_016 Year:2 RAW_FILE_NAME=236_016 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_017 Year:2 RAW_FILE_NAME=236_017 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_018 Year:2 RAW_FILE_NAME=236_018 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_019 Year:2 RAW_FILE_NAME=236_019 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_020 Year:2 RAW_FILE_NAME=236_020 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_021 Year:2 RAW_FILE_NAME=236_021 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_022 Year:2 RAW_FILE_NAME=236_022 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_023 Year:2 RAW_FILE_NAME=236_023 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_024 Year:2 RAW_FILE_NAME=236_024 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_025 Year:3 RAW_FILE_NAME=236_025 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_026 Year:3 RAW_FILE_NAME=236_026 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_027 Year:3 RAW_FILE_NAME=236_027 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_028 Year:3 RAW_FILE_NAME=236_028 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_029 Year:3 RAW_FILE_NAME=236_029 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_030 Year:3 RAW_FILE_NAME=236_030 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_031 Year:3 RAW_FILE_NAME=236_031 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_032 Year:3 RAW_FILE_NAME=236_032 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_033 Year:3 RAW_FILE_NAME=236_033 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_034 Year:3 RAW_FILE_NAME=236_034 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_035 Year:3 RAW_FILE_NAME=236_035 SUBJECT_SAMPLE_FACTORS Pooled Human Serum 236_036 Year:3 RAW_FILE_NAME=236_036 #COLLECTION CO:COLLECTION_SUMMARY Samples were aliquoted from pooled sera collected from multiple individuals. CO:COLLECTION_SUMMARY Samples were purchased from Innovative Research (Novi, MI). CO:SAMPLE_TYPE Blood (serum) CO:STORAGE_CONDITIONS -80℃ CO:STORAGE_VIALS Wheaton 2mL Cryovials CO:ADDITIVES Na Heparin #TREATMENT TR:TREATMENT_SUMMARY Samples were not treated, beyond the initial aliquotting of the pooled human TR:TREATMENT_SUMMARY sera upon receipt at our laboratory before storage at -80C #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Prior to spectral acquisition samples were methanol precipitated and SP:SAMPLEPREP_SUMMARY ultrafiltered to remove macromolecules prior to spectra acquisition SP:SAMPLEPREP_PROTOCOL_FILENAME Serum_Precipitation_SOP.docx, Serum_Filtration_SOP.docx SP:PROCESSING_STORAGE_CONDITIONS On ice SP:EXTRACTION_METHOD Methanol Precipitation SP:EXTRACT_STORAGE -80℃ SP:SAMPLE_RESUSPENSION Samples were resuspended in 50mM phosphate buffer in D2O SP:SAMPLE_SPIKING Samples were spiked with a Formate solution in D2O of known concentration #ANALYSIS AN:ANALYSIS_TYPE NMR #NMR NM:INSTRUMENT_NAME Varian 500 MHz NM:INSTRUMENT_TYPE FT-NMR NM:NMR_EXPERIMENT_TYPE 1D-1H NM:SPECTROMETER_FREQUENCY 500 NM:NMR_SOLVENT D2O NM:NMR_TUBE_SIZE 5mm NM:SHIMMING_METHOD Auto shim (gradient shimming), with manual shimming when necessary NM:PULSE_SEQUENCE 1D-NOESY NM:WATER_SUPPRESSION Saturation at 80Hz induced field strength NM:TEMPERATURE 25 NM:NUMBER_OF_SCANS 32 #NMR_METABOLITE_DATA NMR_METABOLITE_DATA:UNITS uM NMR_METABOLITE_DATA_START Samples 236_001 236_002 236_003 236_004 236_005 236_006 236_007 236_008 236_009 236_010 236_011 236_012 236_013 236_014 236_015 236_016 236_017 236_018 236_019 236_020 236_021 236_022 236_023 236_024 236_025 236_026 236_027 236_028 236_029 236_030 236_031 236_032 236_033 236_034 236_035 236_036 Factors Year:1 Year:1 Year:1 Year:1 Year:1 Year:1 Year:1 Year:1 Year:1 Year:1 Year:1 Year:1 Year:2 Year:2 Year:2 Year:2 Year:2 Year:2 Year:2 Year:2 Year:2 Year:2 Year:2 Year:2 Year:3 Year:3 Year:3 Year:3 Year:3 Year:3 Year:3 Year:3 Year:3 Year:3 Year:3 Year:3 2-Hydroxybutyrate 32.2368 26.29296 34.35653465 31.93744898 32.15247059 37.84677419 34.14247525 35.712 33.15402062 35.72 34.63757576 36.53883871 14.5585567 20.53333333 19.14 29.67708333 24.17333333 30.628125 26.56382979 28.65107143 27.0027551 27.84375 29.645 25.78040816 17.64583333 19.61142857 23.69860465 21.21428571 27.59484 25.88903226 21.48729412 27.80204082 23.716 24.84086957 23.88894118 24.4416 2-Oxoisocaproate 17.0016 14.8428 17.12475248 17.57112245 16.182 17.1183871 16.91069307 16.9632 16.04226804 17.86 16.56109091 18.83329032 8.335051546 12.32 11.11 18.10416667 12.19555556 15.926625 15.91489362 15.81642857 14.66816327 14.85 14.3325 12.11234694 9.625 10.40914286 11.66511628 10.08333333 12.06576 12.82683871 11.01090196 15.5877551 13.41511111 12.65478261 10.86839216 12.16 3-Hydroxybutyrate 40.1856 42.19596 39.4939604 42.21489796 38.49835294 41.57322581 40.88534653 44.5284 40.85430928 40.966375 40.15793939 45.22245161 29.89505155 27.07833333 37.95 35.86458333 32.99333333 33.759 34.75531915 31.63285714 34.11459184 36.63 33.6875 31.89214286 26.01041667 27.30514286 32.41674419 26.05952381 30.1644 34.12645161 27.68760784 39.43469388 33.418 27.77021739 24.42698039 31.2512 Alanine 381.7632 361.5282 388.5178218 347.5545918 348.6004706 385.2219355 379.3132673 385.1316 368.4374227 385.99925 366.0758788 414.6707097 225.8243299 247.0416667 262.68 364.375 282.8933333 321.118875 323.4468085 332.0153571 312.587449 307.89 325.2375 296.4746939 217.0208333 196.416 281.4362791 242.6547619 294.49392 323.8482581 281.1521569 324.4346939 299.2048889 289.8882609 260.9490196 272.6272 Betaine 29.4768 27.98928 31.35970297 31.71642857 27.18152941 32.02419355 31.68079208 33.3684 31.76369072 29.134125 29.87490909 31.57677419 16.22556701 19.89166667 18.7 30.59375 22.43111111 26.40825 25.74468085 26.83607143 24.55806122 23.63625 26.705 21.89112245 14.89583333 13.87885714 19.40093023 17.67857143 21.33852 24.9476129 21.91490196 23.26530612 21.44022222 21.20847826 17.9705098 21.7664 Carnitine 27.048 43.78626 27.93475248 24.97530612 20.83564706 26.66741935 28.25584158 24.2172 34.1165567 31.47825 33.12218182 29.6596129 12.33587629 15.14333333 14.52 30.9375 19.05555556 22.3245 23.9893617 22.29857143 19.22418367 22.0275 21.07 22.89122449 17.53125 15.08571429 19.40093023 13.88095238 21.7854 17.76929032 21.05968627 17.79795918 19.28422222 17.22456522 19.36941176 18.4832 Choline 16.008 15.69096 15.84039604 16.90806122 16.49929412 18.63225806 15.62633663 17.7444 16.79090722 16.074 17.75175758 16.46503226 8.779587629 11.29333333 10.89 17.98958333 13.17555556 14.837625 14.39361702 14.26071429 13.44581633 14.6025 13.8425 11.89010204 8.25 8.900571429 11.78790698 9.952380952 12.06576 13.88593548 14.11105882 14.65714286 13.17555556 12.06891304 10.43796078 11.6736 Citrate 35.2176 33.9264 33.50029703 36.57887755 33.21011765 37.73032258 41.20643564 36.4932 32.83317526 36.83625 39.07551515 38.79432258 21.33773196 20.53333333 21.34 32.3125 26.13333333 29.9475 31.71276596 28.39178571 19.66867347 30.195 26.46 25.44704082 20.51041667 17.952 20.13767442 18.07142857 26.2542 24.47690323 20.20447059 25.94081633 26.59066667 23.43478261 23.02807843 24.8064 Creatine 23.4048 26.92908 26.11524752 21.5494898 25.172 22.70806452 25.1519802 27.0072 26.09542268 26.678375 24.5710303 28.98296774 14.33628866 17.83833333 13.97 24.29166667 18.94666667 22.3245 20.94680851 21.26142857 22.55785714 20.66625 20.7025 19.77979592 13.40625 8.749714286 18.66418605 11.52380952 17.8752 21.2996129 17.21121569 21.40408163 19.28422222 16.05282609 15.28031373 14.4704 Creatinine 48.4656 42.408 48.05633663 43.54102041 42.94047059 43.78580645 43.56108911 37.2744 45.56004124 46.770875 43.2969697 48.04180645 21.44886598 23.35666667 24.86 34.26041667 27.76666667 32.67 29.25531915 31.50321429 26.89163265 27.9675 31.2375 23.78020408 20.16666667 19.91314286 24.68093023 19.38095238 25.58388 28.71329032 27.58070588 26.87142857 28.62688889 26.0126087 22.38243137 19.6992 Glucose 3501.9984 3284.81766 3569.333564 3227.671531 3238.092235 3517.420968 3518.173366 3528.9036 3381.817052 3586.176375 3484.973091 3817.293677 2107.545567 2241.47 2419.78 3342.739583 2595.911111 2966.70825 3042.43617 3078.888214 2964.302449 2898.4725 3046.575 2711.16551 2129.072917 1899.894857 2609.179535 2283.285714 2744.06664 3029.369806 2607.338824 3005.877551 2828.911556 2687.50087 2468.308706 2569.6512 Glutamate 201.0384 195.81894 224.4412871 176.5953061 173.2425882 192.4945161 203.3564356 197.1972 191.8655258 209.4085 202.1968485 220.811871 103.1323711 129.8733333 138.71 177.9479167 129.2511111 167.569875 166.287234 162.4425 159.3495918 151.84125 155.575 149.1263265 101.5208333 91.72114286 131.3860465 128.3333333 137.4156 144.3901935 130.2065882 159.4836735 143.2542222 143.3036957 136.3391373 127.68 Glutamine 263.304 249.04098 272.4976238 248.3164286 222.6347059 267.8387097 268.7515842 269.6256 263.6279381 275.26725 254.1532121 283.176 134.2498969 170.6833333 163.57 234.5520833 199.92 234.815625 226.787234 221.0410714 222.8005102 228.81375 218.1725 206.4655102 136.2395833 146.6331429 185.4139535 167.6190476 199.86708 220.7628387 192.5304314 196.1265306 192.0037778 192.9854348 156.2465882 193.4656 Glycerol 53.2128 42.30198 51.58831683 44.53561224 34.79658824 46.46419355 49.01960396 53.7912 45.13224742 54.24975 51.41515152 50.6356129 26.33876289 37.47333333 29.26 46.17708333 47.36666667 41.245875 41.42553191 47.70857143 36.55928571 36.8775 46.795 29.78081633 29.79166667 28.512 40.88930233 36.92857143 42.34188 45.77651613 32.39129412 33.38571429 44.07822222 38.55021739 39.06164706 31.616 Glycine 209.6496 200.3778 216.4140594 194.4979592 187.4150588 211.8254839 212.4539604 215.2764 206.5174639 217.557125 199.3825455 228.3677419 114.9125773 134.4933333 142.01 194.6770833 149.8311111 172.6065 179.8617021 176.7032143 173.6843878 166.5675 178.2375 165.4613265 122.4895833 111.0308571 148.9451163 131.7380952 167.58 179.8110968 155.435451 179.2591837 168.6471111 158.1847826 141.3967059 150.0544 Histidine 50.1216 52.37388 53.72891089 50.72418367 51.19011765 63.46612903 55.65544554 51.7824 50.37272165 55.254375 60.61575758 63.71741935 43.6756701 42.99166667 40.81 56.48958333 51.50444444 50.36625 47.74468085 47.44928571 48.44938776 50.61375 53.165 39.55959184 34.03125 28.96457143 44.81860465 36.01190476 41.00124 47.18864516 39.33992157 41.06326531 39.76622222 40.19065217 36.37145098 43.2896 Isoleucine 53.8752 44.63442 55.97653465 50.94520408 51.50741176 51.35516129 57.6890099 54.9072 48.23375258 56.147375 58.99212121 62.02580645 28.5614433 34.13666667 38.17 61.875 39.63555556 47.507625 52.30851064 52.89428571 46.22693878 51.60375 45.9375 38.67061224 30.82291667 29.71885714 42.4855814 36.14285714 39.43716 44.12903226 39.23301961 49.90408163 44.67711111 40.65934783 36.26384314 35.0208 Lactate 3166.0512 3005.34894 3197.726436 2811.932143 2855.964353 3157.585484 3130.083663 3157.722 3010.919814 3209.330375 3025.375758 3387.962323 2002.079381 2060.776667 2266.33 2968.854167 2288.844444 2608.835625 2669.723404 2643.936429 2602.821122 2517.8175 2628.4825 2462.140102 1853.84375 1647.36 2276.662326 2005.142857 2400.41592 2611.968 2312.396314 2682.02449 2483.712 2360.585652 2169.589333 2263.3408 Leucine 106.9776 94.99392 111.8460396 104.4321429 95.18823529 105.1558065 112.1671287 109.8144 103.4191546 102.2485 110.5155152 122.1344516 63.45752577 75.97333333 82.17 105.53125 79.38 93.92625 103.4468085 99.30642857 91.67602041 99.495 94.815 85.11979592 65.19791667 62.45485714 88.16372093 73.20238095 81.44388 89.43483871 80.28337255 91.2 86.59933333 80.26413043 79.62980392 80.4992 Lysine 110.8416 114.07752 124.3685149 108.6315306 99.84188235 105.2722581 131.1113861 121.086 133.7925155 120.889875 120.690303 126.9837419 66.12474227 79.82333333 84.81 113.8958333 89.07111111 98.28225 104.9680851 108.2517857 102.5660204 98.505 108.1675 90.00918367 71.15625 60.34285714 88.77767442 78.83333333 101.33004 111.2051613 92.36329412 106.7877551 89.83333333 87.88043478 87.70039216 88.768 Methionine 20.6448 17.91738 22.26217822 17.12908163 19.98952941 15.60451613 19.26534653 23.1012 18.60903093 21.20875 18.2929697 24.472 7.445979381 11.80666667 13.42 17.1875 15.68 24.910875 17.78723404 16.46464286 17.22397959 12.99375 25.48 20.44653061 15.35416667 16.29257143 15.9627907 17.54761905 14.97048 17.76929032 13.79035294 20.35714286 17.36777778 13.59217391 18.18572549 10.5792 Methylsuccinate 22.1904 20.88594 20.97782178 21.21795918 20.72988235 19.21451613 20.97782178 19.53 21.17579381 19.646 21.21551515 19.84825806 10.44659794 16.42666667 16.39 19.70833333 15.78888889 16.8795 18.37234043 21.52071429 15.33489796 15.22125 18.0075 12.44571429 14.20833333 13.57714286 16.69953488 11.6547619 16.53456 18.47535484 14.64556863 19.7755102 18.326 18.27913043 14.52705882 15.3216 Ornithine 70.7664 67.21668 69.24821782 69.73193878 68.11247059 71.15193548 68.92712871 69.0804 70.05123711 79.365375 75.66145455 79.39303226 36.56309278 47.99666667 41.91 72.30208333 58.36444444 57.717 57.10638298 66.37714286 57.89479592 60.6375 57.2075 54.78336735 40.5625 28.81371429 43.71348837 40.72619048 50.05056 60.60387097 47.46447059 51.41632653 54.25933333 50.61913043 44.54964706 55.328 Phenylalanine 73.3056 67.11066 72.56613861 65.75357143 65.99717647 74.76193548 76.20514851 71.982 70.15818557 76.798 71.33175758 77.92696774 40.89731959 49.15166667 50.38 66.45833333 55.53333333 59.758875 60.73404255 64.04357143 56.89469388 56.6775 64.435 52.33867347 42.73958333 44.50285714 49.60744186 44.91666667 52.5084 57.89729032 48.74729412 58.5122449 55.21755556 50.50195652 47.34745098 52.5312 Proline 139.2144 130.61664 165.6819802 141.0110204 144.2630588 146.8454839 163.4343564 146.754 167.3743299 177.372125 152.2970909 153.824 76.0156701 100.3566667 109.34 131.0833333 125.2222222 115.842375 139.1382979 132.2357143 141.6811224 152.33625 133.8925 119.0121429 93.84375 99.41485714 117.1423256 106.3333333 128.36628 140.1538065 123.7924706 168.3244898 134.0313333 146.7017391 121.3816471 133.0304 Pyroglutamate 34.1136 31.806 32.64405941 31.82693878 38.70988235 36.68225806 34.14247525 32.5872 41.81684536 44.65 36.91066667 42.06477419 31.56206186 32.725 21.89 40.67708333 22.75777778 36.20925 47.27659574 33.5775 29.33632653 32.67 39.0775 31.11428571 28.07291667 15.38742857 22.22511628 32.86904762 29.0472 34.95019355 32.49819608 46.29795918 20.72155556 24.84086957 34.64972549 28.8192 Serine 99.36 80.0451 96.64782178 97.02795918 89.9 106.4367742 116.9834653 109.8144 90.47839175 109.839 96.76872727 121.796129 42.5643299 62.37 68.97 105.53125 77.96444444 85.75875 75.0106383 96.195 77.67459184 89.8425 85.505 84.56418367 60.72916667 53.70514286 71.34139535 65.73809524 79.09776 109.44 79.21435294 78.98571429 93.30688889 80.14695652 82.10478431 70.1632 Threonine 82.4688 65.83842 70.10445545 81.1144898 74.77564706 75.34419355 80.91445545 83.0304 77.10983505 78.584 71.76472727 99.35406452 19.55958763 39.655 36.74 66 52.92 66.429 65.18085106 59.11714286 59.11714286 58.03875 59.4125 65.67336735 40.33333333 43.59771429 43.71348837 40.33333333 58.54128 76.25496774 59.33058824 64.32857143 58.212 40.77652174 39.70729412 47.3024 Tryptophan 48.3552 54.49428 63.36158416 60.22806122 48.12294118 60.32193548 50.6250495 47.988 50.15882474 50.789375 54.44593939 51.31225806 36.89649485 36.96 33.11 40.10416667 39.2 53.08875 28.08510638 42.52285714 43.67112245 37.24875 43.2425 39.11510204 27.04166667 18.10285714 38.80186047 39.1547619 35.86212 40.128 33.67411765 36.64285714 35.09488889 34.21478261 33.46603922 36.1152 Tyrosine 47.5824 44.21034 47.73524752 49.72959184 46.32494118 49.37548387 41.63455446 46.0908 49.08934021 51.12425 52.06460606 56.83819355 33.89587629 40.81 39.82 46.75 40.07111111 44.37675 38.14893617 45.11571429 41.78204082 39.3525 38.955 35.44806122 28.30208333 27.30514286 33.27627907 33.26190476 41.00124 37.65677419 38.48470588 40.83061224 40.00577778 37.49565217 33.89647059 36.3584 Valine 171.3408 166.55742 174.030297 162.45 164.4641176 176.89 176.4919802 177.2208 171.3314227 180.8325 177.4093333 192.3927742 105.4661856 120.89 131.45 170.3854167 131.8644444 149.056875 154.9361702 157.905 146.7927551 153.2025 156.065 140.9032653 108.1666667 98.35885714 138.1395349 115.7619048 140.99064 153.6867097 130.954902 157.0408163 142.5355556 142.2491304 125.7935686 134.8544 NMR_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG Compound ID 2-Hydroxybutyrate C05984 2-Oxoisocaproate C00233 3-Hydroxybutyrate C01089 Alanine C00041 Betaine C00719 Carnitine C00318 Choline C00114 Citrate C00158 Creatine C00300 Creatinine C00791 Glucose C00031 Glutamate C00025 Glutamine C00064 Glycerol C00116 Glycine C00037 Histidine C00135 Isoleucine C00407 Lactate C00186 Leucine C00123 Lysine C00047 Methionine C00073 Methylsuccinate Ornithine C00077 Phenylalanine C00079 Proline C00148 Pyroglutamate C01879 Serine C00065 Threonine C00188 Tryptophan C00078 Tyrosine C00082 Valine C00183 METABOLITES_END #END