#METABOLOMICS WORKBENCH stringek_20150915_9129281_mwtab.txt DATATRACK_ID:379 STUDY_ID:ST000256 ANALYSIS_ID:AN000404 VERSION 1 CREATED_ON 01-03-2020 #PROJECT PR:PROJECT_TITLE Signal Intensities Derived from Different NMR Probes and Parameters Contribute PR:PROJECT_TITLE to Variations in Quantification of Metabolites PR:PROJECT_TYPE Cross-center Quantitative NMR Urine Metabolomics Study PR:PROJECT_SUMMARY We discovered that serious issues could arise that may complicate interpretation PR:PROJECT_SUMMARY of metabolomic data when identical samples are analyzed at more than one NMR PR:PROJECT_SUMMARY facility, or using slightly different NMR parameters on the same instrument. PR:PROJECT_SUMMARY This is important because cross-center validation metabolomics studies are PR:PROJECT_SUMMARY essential for the reliable application ofmetabolomics to clinical biomarker PR:PROJECT_SUMMARY discovery. To test the reproducibility of quantified metabolite data at multiple PR:PROJECT_SUMMARY sites, technical replicates of urine samples were assayed by 1D-1H-NMR at the PR:PROJECT_SUMMARY University of Alberta and the University of Michigan. Urine samples were PR:PROJECT_SUMMARY obtained from healthy controls under a standard operating procedure for PR:PROJECT_SUMMARY collection and processing. Subsequent analysis using standard statistical PR:PROJECT_SUMMARY techniques revealed that quantitative data across sites can be achieved, but PR:PROJECT_SUMMARY also that previously unrecognized NMR parameter differences can dramatically and PR:PROJECT_SUMMARY widely perturb results. We<br>present here a confirmed validation of NMR PR:PROJECT_SUMMARY analysis at two sites, and report the range and magnitude that common NMR PR:PROJECT_SUMMARY parameters involved in solvent suppression can have on quantitated metabolomics PR:PROJECT_SUMMARY data. Specifically, saturation power levels greatly influenced peak height PR:PROJECT_SUMMARY intensities in a frequency-dependent manner for a number of metabolites, which PR:PROJECT_SUMMARY markedly impacted the quantification of metabolites. We also investigated other PR:PROJECT_SUMMARY NMR parameters to determine their effects on further quantitative accuracy and PR:PROJECT_SUMMARY precision. Collectively, these findings highlight the importance of and need for PR:PROJECT_SUMMARY consistent use of NMR parameter settings within and across centers in order to PR:PROJECT_SUMMARY generate reliable, reproducible quantified NMR metabolomics data. This study PR:PROJECT_SUMMARY was published: PLoS One. 2014 Jan 21;9(1):e85732. doi: PR:PROJECT_SUMMARY 10.1371/journal.pone.0085732. eCollection 2014. PR:INSTITUTE University of Alberta PR:DEPARTMENT Clinical Pharmacy and Bioinformatics and Computational medicine (UMich); and the PR:DEPARTMENT Pulmonary Research Group and the Department of Chemistry (UAlberta) PR:LABORATORY NMR Metabolomics Laboratory, University of Michigan PR:LAST_NAME Stringer PR:FIRST_NAME Kathleen PR:ADDRESS College of Pharmacy, University of Michigan, 428 Church Street, Ann Arbor, MI PR:ADDRESS 48109 PR:EMAIL stringek@umich.edu PR:PHONE -- PR:FUNDING_SOURCE This work was supported by a grant from the Department of Computational Medicine PR:FUNDING_SOURCE and Bioinformatics, Department of Medicine, University of Michigan; the PR:FUNDING_SOURCE University of Michigan Claude D. Pepper Older Americans Independence Center (NIA PR:FUNDING_SOURCE Grant AGA024824); and the National Center for Advancing Translational Sciences PR:FUNDING_SOURCE of the National Institutes of Health under Award Number UL1TR000433-06. The PR:FUNDING_SOURCE University of Torontos NMR 3 mm probe and spectrometer were provided by Canada PR:FUNDING_SOURCE Foundation for Innovation grant #19119. PR:DOI http://dx.doi.org/10.21228/M8HC70 #STUDY ST:STUDY_TITLE Signal Intensities Derived from Different NMR Probes and Parameters Contribute ST:STUDY_TITLE to Variations in Quantification of Metabolites ST:STUDY_TYPE Single timepoint; healthy controls ST:STUDY_SUMMARY Healthy volunteers ST:INSTITUTE University of Michigan ST:DEPARTMENT Clinical Pharmacy ST:LABORATORY The NMR Metabolomics Laboratory (Stringer) ST:LAST_NAME Stringer ST:FIRST_NAME Kathleen ST:ADDRESS University Michigan, 2900 Huron Parkway, Ann Arbor, MI 48105 ST:EMAIL stringek@umich.edu ST:PHONE -- ST:SUBMIT_DATE 2015-09-18 ST:NUM_GROUPS N/A ST:TOTAL_SUBJECTS 19 ST:STUDY_COMMENTS Data were also generated by the University of Alberta (UA) #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE Mean (+SD): 54+8 years SU:WEIGHT_OR_WEIGHT_RANGE Mean (+SD): 76+11 kg; BMI < 30 SU:GENDER males and females (see study design) SU:HUMAN_RACE Caucasian (C) and African American (AA) SU:HUMAN_MEDICATIONS None SU:HUMAN_PRESCRIPTION_OTC None SU:HUMAN_SMOKING_STATUS Non-smokers SU:HUMAN_ALCOHOL_DRUG_USE None SU:HUMAN_INCLUSION_CRITERIA Healthy, non-smoking, medication free adults SU:SPECIES_GROUP Human #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS CCMB13 Urine13 Gender:F | Race:AA SUBJECT_SAMPLE_FACTORS CCMB08 Urine8 Gender:F | Race:AA SUBJECT_SAMPLE_FACTORS CCMB10 Urine10 Gender:F | Race:C SUBJECT_SAMPLE_FACTORS CCMB16 Urine16 Gender:F | Race:C SUBJECT_SAMPLE_FACTORS CCMB02 Urine2 Gender:F | Race:C SUBJECT_SAMPLE_FACTORS CCMB20 Urine20 Gender:F | Race:C SUBJECT_SAMPLE_FACTORS CCMB06 Urine6 Gender:F | Race:C SUBJECT_SAMPLE_FACTORS CCMB07 Urine7 Gender:F | Race:C SUBJECT_SAMPLE_FACTORS CCMB09 Urine9 Gender:F | Race:C SUBJECT_SAMPLE_FACTORS CCMB01 Urine1 Gender:M | Race:C SUBJECT_SAMPLE_FACTORS CCMB12 Urine12 Gender:M | Race:C SUBJECT_SAMPLE_FACTORS CCMB14 Urine14 Gender:M | Race:C SUBJECT_SAMPLE_FACTORS CCMB15 Urine15 Gender:M | Race:C SUBJECT_SAMPLE_FACTORS CCMB17 Urine17 Gender:M | Race:C SUBJECT_SAMPLE_FACTORS CCMB18 Urine18 Gender:M | Race:C SUBJECT_SAMPLE_FACTORS CCMB19 Urine19 Gender:M | Race:C SUBJECT_SAMPLE_FACTORS CCMB03 Urine3 Gender:M | Race:C SUBJECT_SAMPLE_FACTORS CCMB04 Urine4 Gender:M | Race:C SUBJECT_SAMPLE_FACTORS CCMB05 Urine5 Gender:M | Race:C #COLLECTION CO:COLLECTION_SUMMARY -- CO:COLLECTION_PROTOCOL_ID Clean catch urine collection CO:COLLECTION_PROTOCOL_FILENAME SOP_for_urine_sample_collection CO:SAMPLE_TYPE Urine CO:COLLECTION_METHOD clean catch into NaN3 coated collection cups CO:COLLECTION_LOCATION Michigan Clinical Research Unit CO:COLLECTION_FREQUENCY 1 CO:COLLECTION_TIME Fasting, between 0830-0930 CO:VOLUMEORAMOUNT_COLLECTED 30-50ml CO:STORAGE_CONDITIONS Initial 4C then -80C following processing CO:COLLECTION_VIALS Urine collection cup CO:COLLECTION_TUBE_TEMP RT CO:ADDITIVES NaN3 #TREATMENT TR:TREATMENT_SUMMARY No treatment #SAMPLEPREP SP:SAMPLEPREP_SUMMARY -- SP:SAMPLEPREP_PROTOCOL_FILENAME SOP_for_urine_sample_processing SP:PROCESSING_METHOD Centrifugation SP:PROCESSING_STORAGE_CONDITIONS 4C SP:EXTRACTION_METHOD N/A SP:EXTRACT_CONCENTRATION_DILUTION N/A SP:EXTRACT_ENRICHMENT N/A SP:EXTRACT_CLEANUP N/A SP:EXTRACT_STORAGE N/A SP:SAMPLE_RESUSPENSION N/A #CHROMATOGRAPHY #ANALYSIS AN:LABORATORY_NAME University of Michigan Biochemical NMR Core Laboratory AN:ANALYSIS_TYPE NMR AN:SOFTWARE_VERSION VNMRJ 3.2 AN:OPERATOR_NAME Michael Finkel AN:ANALYSIS_DISPLAY 1H NMR 500 MHz AN:NUM_FACTORS 3 AN:NUM_METABOLITES 59 #NMR NM:INSTRUMENT_NAME Agilent 500/54 VNMRS NM:INSTRUMENT_TYPE FT-NMR NM:NMR_EXPERIMENT_TYPE 1D 1H NM:SHIMMING_METHOD Healthy urine quantified metabolite data NM:RECEIVER_GAIN 10% (~0.5mM) NM:SPECTROMETER_FREQUENCY 500 MHz NM:PRESATURATION_POWER_LEVEL ONE-Probe NM:CHEMICAL_SHIFT_REF_CPD D2O NM:TEMPERATURE 5mm NM:NUMBER_OF_SCANS Auto shim (gradient shimming), and manual when necessary. NM:DUMMY_SCANS 1D-NOESY NM:ACQUISITION_TIME saturation at 80 Hz induced field strength NM:RELAXATION_DELAY 5.5ms NM:REAL_DATA_POINTS around -178Hz NM:ZERO_FILLING DSS-d6 NM:APODIZATION 25C #NMR_METABOLITE_DATA NMR_METABOLITE_DATA:UNITS NMR_METABOLITE_DATA_START Samples Urine13 Urine8 Urine10 Urine16 Urine2 Urine20 Urine6 Urine7 Urine9 Urine1 Urine12 Urine14 Urine15 Urine17 Urine18 Urine19 Urine3 Urine4 Urine5 Factors Gender:F | Race:AA Gender:F | Race:AA Gender:F | Race:C Gender:F | Race:C Gender:F | Race:C Gender:F | Race:C Gender:F | Race:C Gender:F | Race:C Gender:F | Race:C Gender:M | Race:C Gender:M | Race:C Gender:M | Race:C Gender:M | Race:C Gender:M | Race:C Gender:M | Race:C Gender:M | Race:C Gender:M | Race:C Gender:M | Race:C Gender:M | Race:C 1_6-Anhydro-B-D-glucose 73.7778 251.3333 573.3333 102.4444 518.8889 117.1111 37.2222 34 88.2222 70.5556 1-Methylnicotinamide 34.7778 89.2222 94.4444 106.7778 157.4444 86.7778 26.4444 27.5556 46.2222 50.3333 67.2222 9.5556 57.8889 61.4444 2-Aminobutyrate 30 25.6667 35.1111 14.1111 41.7778 10.1111 42.1111 2-Hydroxyisobutyrate 54.7778 56 90.6667 53.4444 9.2222 7.7778 10.6667 66.8889 70.7778 18.2222 19 46.3333 104.6667 10.2222 81.2222 7.4444 23.4444 46 7.3333 2-Oxoglutarate 136.6667 138.6667 212.7778 152.5556 57 59.7778 209.5556 425.7778 41.4444 348 100.3333 93.2222 69.5556 71.1111 3-Aminoisobutyrate 129.3333 134.7778 54.6667 25.6667 40.7778 21.8889 35.6667 213.8889 71.2222 54.3333 208.4444 119.4444 23.8889 69.2222 210.8889 13 3-Hydroxybutyrate 51.4444 72.3333 694.5556 33.7778 3-Hydroxyisovalerate 52 53 70.8889 26.2222 16.4444 4.8889 6.7778 56.7778 75.4444 22.7778 9.6667 46 106.2222 12.5556 120.6667 5 39.4444 34.7778 7.5556 3-Indoxylsulfate 334.7778 385.2222 554.8889 211.7778 98 61.2222 143.2222 608.5556 849.5556 103.6667 233.2222 531.5556 186.7778 36.4444 52.2222 200.1111 494.1111 4-Hydroxyphenylacetate 118.7778 157.6667 99.5556 66.4444 35.6667 100.2222 171.4444 47.5556 58 295.5556 131.5556 8.1111 263.3333 48.1111 61 Acetate 94.5556 57 58.3333 126.6667 21.8889 10.4444 30.7778 77.2222 36.1111 53.1111 3.3333 1780.3333 11.7778 9.8889 47.2222 5.7778 Acetoacetate 63.7778 230.7778 1005.1111 Acetone 10.2222 14.8889 12.1111 10.4444 7.1111 10 70.7778 32.8889 2.8889 161.2222 18.5556 6.4444 9 13.8889 Alanine 199.2222 261.5556 402.3333 171.4444 84.7778 47.8889 37.8889 236.8889 325.7778 79.8889 87 163.7778 551.5556 23.1111 276.8889 11.5556 154.5556 227 33.1111 Ascorbate 236.5556 179.2222 124.7778 311.3333 1120.7778 934.5556 44.5556 2768.5556 73.6667 Betaine 214.8889 53.5556 84.8889 33.2222 19.1111 12.7778 27.1111 99.5556 178.4444 85.4444 65.5556 95.4444 226.5556 26.2222 281.2222 9.6667 59.4444 34.3333 16.8889 Carnitine 213.4444 294.4444 10.1111 8.4444 6 169.3333 642.7778 24.7778 33.2222 70.5556 5.3333 218.8889 2.2222 59.8889 41.2222 19.4444 Choline 34.8889 55 5.1111 33.6667 14.6667 cis-Aconitate 126.6667 296.5556 317.3333 123 85 43.8889 281.7778 440.7778 89.8889 182 227.8889 597.3333 72.1111 110 Citrate 4371.5556 1993.6667 4524.8889 1996.4444 2045.7778 1531.6667 617.4444 4143.2222 4800.6667 1794.1111 3121.4444 2235.4444 304.8889 2389.8889 483.4444 1293.2222 2993.8889 246.3333 Creatine 1320.5556 254.6667 41.7778 82.4444 1442.5556 377.7778 2374.4444 2030.7778 103.2222 Creatinine 10715.3333 16177 20981.4444 9122.8889 3447.2222 1661.6667 2454.5556 14928.3333 21259.8889 3742.1111 5342.5556 12329.4444 17247.6667 1625.7778 10990.8889 1452 5254.6667 12244.4444 1452.8889 Dimethylamine 309.8889 490.2222 704.3333 327.4444 126.4444 68.2222 85.1111 381.5556 507.5556 126.8889 184.8889 438.1111 495.3333 48 332.8889 53 154.4444 305.8889 34.7778 Ethanolamine 341.5556 607.1111 812 309.6667 98.7778 89.8889 116.6667 690.4444 814.3333 144.3333 235.3333 381.2222 678.4444 49.2222 317.7778 45.5556 217.2222 305.3333 75.4444 Ethylmalonate 33.6667 38.5556 92.2222 29.4444 42.2222 23 34.1111 81.7778 107.6667 26.2222 32.5556 Formate 162.7778 152.5556 114.7778 120.1111 35 36.1111 98.1111 195.7778 65.1111 123.2222 156.5556 24.5556 76.4444 22.4444 61.5556 102.4444 17.7778 Fucose 50.6667 109.5556 132.4444 38.8889 37.3333 28 29.7778 78.1111 122.6667 37.3333 123.5556 116.5556 134.8889 37 56.7778 28.1111 Glucose 271.7778 737.4444 456.8889 214 67.4444 80.5556 256.2222 630.1111 88.4444 279.1111 487.7778 42.2222 359.6667 144.4444 191.3333 51.8889 Glycerol 119.3333 6824.5556 170.6667 628.3333 696.4444 3280.2222 102.5556 304.8889 644.8889 2009.5556 2149.8889 114.3333 236.7778 1391.6667 Glycine 731.3333 1006.5556 1395.7778 893.1111 643.5556 344.8889 144.1111 932.7778 1168.8889 516.4444 161.3333 621.3333 1316.5556 100.5556 5788.8889 105 790.8889 640.5556 155.4444 Hippurate 1498.2222 1630.1111 2002 1559.2222 792.3333 515.4444 803.3333 1908.2222 4349.4444 1744.5556 183.2222 2047 1049 495.4444 478.7778 636.6667 463.8889 1055.4444 56.2222 Histidine 274.3333 383 676.4444 358.8889 52.3333 103.4444 48.1111 649.7778 379 186.3333 111.8889 325.5556 740.8889 52.4444 1659.6667 40.7778 261.4444 233.5556 94.5556 Hypoxanthine 62.3333 110.1111 246 18.1111 21.5556 126.5556 342.4444 43 111.6667 140.1111 9.5556 36.7778 42.5556 61.6667 13.4444 Isoleucine 14.7778 13.1111 22.1111 8.6667 44.8889 Lactate 42.1111 159.7778 181 46.8889 405.4444 35.8889 23.8889 170.2222 127.6667 34.5556 34.8889 48.4444 244 5.6667 246 14.6667 87.8889 29.5556 17.1111 Leucine 11.5556 20.6667 27.2222 14.7778 18.2222 21.5556 10.2222 13.3333 24.7778 119.6667 12.3333 12.2222 Lysine 83.8889 204.8889 87.8889 167.4444 40.3333 130.5556 1617.8889 Mannitol 601.3333 516.3333 179.3333 Methanol 30.2222 38.5556 23 33 36.1111 29.6667 18.8889 18.1111 16.3333 31 30.1111 48.3333 202.2222 35.2222 25.4444 18.3333 36.5556 myo-Inositol 239.2222 303 N-Isovaleroylglycine 9.6667 41.6667 22.1111 12.6667 23 21.7778 54.7778 8.6667 11.1111 15.4444 17.2222 28.6667 8.1111 13.2222 N_N-Dimethylglycine 30.6667 14.6667 20.1111 9.7778 6.7778 19.7778 43.8889 20.8889 23.1111 70.8889 3.8889 141.1111 17.3333 16.3333 O-Acetylcarnitine 55.8889 63.7778 27 8.4444 6.8889 33.4444 208.8889 51.1111 41.1111 327.3333 27.1111 12.6667 5.4444 Pantothenate 20 163.8889 52.4444 39 56.1111 155 12.2222 14.2222 42.3333 67.6667 22.2222 p-Methylhistidine 412.3333 435.2222 664.4444 65.8889 104.7778 490.2222 2422 1812.4444 3830.5556 893.8889 154 156.3333 2983.5556 109.4444 1387.6667 735.5556 81.3333 Pyroglutamate 220.4444 323.8889 479.2222 248 104.6667 58 59.5556 291.5556 548.6667 100.1111 132.7778 242.7778 287.5556 33.2222 201.7778 36.3333 120.2222 271 33.7778 Serine 201.7778 737.5556 238.6667 73.5556 65.4444 51 289.2222 413.5556 195.2222 262.1111 593.3333 39.5556 1545.6667 42.1111 127.4444 213.5556 42.8889 Succinate 25.7778 40.2222 32 33.1111 6 6.5556 3.8889 24.1111 76.7778 8.2222 37.5556 28.7778 21.3333 5 4.1111 26.5556 3.2222 Tartrate 297.5556 97.6667 49.2222 56.8889 678.3333 671.1111 108.7778 32.6667 Taurine 209.3333 390.5556 44.6667 127.7778 286.2222 1861.7778 286.5556 341.8889 664.3333 2235.8889 1193.2222 40.2222 414.6667 400.8889 214 Threonine 73.4444 125.5556 67.6667 175.5556 54.3333 8 448.3333 16 84.1111 98.8889 t-Methylhistidine 147.1111 240.6667 430.2222 149.8889 77.4444 23 220.2222 348.6667 158 315.6667 212.1111 357.8889 27.5556 378.8889 30.1111 139.8889 235.6667 28.3333 Trigonelline 36.4444 64.2222 106.2222 103.8889 126 102.7778 99.2222 129.4444 334.5556 317.3333 110.6667 103 98 37.7778 142.5556 91.1111 68.2222 18.5556 18.7778 Trimethylamine N-oxide 434.4444 374.6667 2027.2222 208.6667 85.3333 55.8889 84 237.3333 545.1111 66.2222 213.1111 256.2222 314.5556 20.2222 66.5556 49 147.4444 313.2222 17 Tryptophan 44.5556 80.4444 92.8889 74.1111 92.1111 57 32.6667 92.2222 116.1111 51.8889 46.6667 Tyrosine 50.4444 67.2222 110 88.1111 15.1111 73.3333 27.8889 34.8889 99.6667 180.2222 242.8889 66.1111 44.1111 11.7778 Uracil 70.6667 62.4444 110.5556 36.1111 104.7778 142.7778 81.8889 108 73.4444 34.3333 75.4444 Urea 252653.2222 175718.4444 192498.5556 155203.6667 132575.8889 55090.1111 67371.5556 212804.8889 262487.1111 129296 323565.7778 281297.7778 242627.4444 29337.7778 169151.1111 38285.2222 182245.5556 168601.5556 53779.5556 Valine 23.1111 33.5556 47.8889 25.1111 9.1111 31.7778 39 14.6667 10.4444 24 51.6667 3.3333 84.5556 16 18.8889 NMR_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 1,6-Anhydro-B-D-glucose HMDB00640 HMDB_ID 1-Methylnicotinamide 457 C02918 HMDB00699 HMDB_ID 2-Aminobutyrate 6657 HMDB00452 HMDB_ID 2-Hydroxyisobutyrate 11671 HMDB00729 HMDB_ID 2-Oxoglutarate 51 C00026 HMDB00208 HMDB_ID 3-Aminoisobutyrate 64956 C05145 HMDB03911 HMDB_ID 3-Hydroxybutyrate 441 C01089 HMDB00357 HMDB_ID 3-Hydroxyisovalerate 69362 HMDB00754 HMDB_ID 3-Indoxylsulfate 10258 HMDB00682 HMDB_ID 4-Hydroxyphenylacetate 127 C00642 HMDB00020 HMDB_ID Acetate 176 C00033 HMDB00042 HMDB_ID Acetoacetate 96 C00164 HMDB00060 HMDB_ID Acetone 180 C00207 HMDB01659 HMDB_ID Alanine 5950 C00041 HMDB00161 HMDB_ID Ascorbate 54670067 C00072 HMDB00044 HMDB_ID Betaine 247 C00719 HMDB00043 HMDB_ID Carnitine 288 HMDB00062 HMDB_ID Choline 305 C00114 HMDB00097 HMDB_ID cis-Aconitate 643757 C00417 HMDB00072 HMDB_ID Citrate 311 C00158 HMDB00094 HMDB_ID Creatine 586 C00300 HMDB00064 HMDB_ID Creatinine 588 C00791 HMDB00562 HMDB_ID Dimethylamine 674 C00543 HMDB00087 HMDB_ID Ethanolamine 700 C00189 HMDB00149 HMDB_ID Ethylmalonate 70615 HMDB00622 HMDB_ID Formate 284 C00058 HMDB00142 HMDB_ID Fucose 19466 C01019 HMDB00174 HMDB_ID Glucose 5793 C00031 HMDB00122 HMDB_ID Glycerol 753 C00116 HMDB00131 HMDB_ID Glycine 750 C00037 HMDB00123 HMDB_ID Hippurate 464 C01586 HMDB00714 HMDB_ID Histidine 6274 C00135 HMDB00177 HMDB_ID Hypoxanthine 790 C00262 HMDB00157 HMDB_ID Isoleucine 6306 C00407 HMDB00172 HMDB_ID Lactate 107689 C00186 HMDB00190 HMDB_ID Leucine 6106 C00123 HMDB00687 HMDB_ID Lysine 5962 C00047 HMDB00182 HMDB_ID Mannitol 6251 C00392 HMDB00765 HMDB_ID Methanol 887 C00132 HMDB01875 HMDB_ID myo-Inositol 892 C00137 HMDB00211 HMDB_ID N-Isovaleroylglycine HMDB00678 HMDB_ID N,N-Dimethylglycine 673 C01026 HMDB00092 HMDB_ID O-Acetylcarnitine 1 C02571 HMDB00201 HMDB_ID Pantothenate 988 C00864 HMDB00210 HMDB_ID p-Methylhistidine HMDB00001 HMDB_ID Pyroglutamate 7405 C01879 HMDB00267 HMDB_ID Serine 5951 C00065 HMDB00187 HMDB_ID Succinate 1110 C00042 HMDB00254 HMDB_ID Tartrate 444305 C00898 HMDB00956 HMDB_ID Taurine 1123 C00245 HMDB00251 HMDB_ID Threonine 6288 C00188 HMDB00167 HMDB_ID t-Methylhistidine HMDB00479 HMDB_ID Trigonelline 5570 C01004 HMDB00875 HMDB_ID Trimethylamine N-oxide 1145 C01104 HMDB00925 HMDB_ID Tryptophan 6305 C00078 HMDB00929 HMDB_ID Tyrosine 6057 C00082 HMDB00158 HMDB_ID Uracil 1174 C00106 HMDB00300 HMDB_ID Urea 1176 C00086 HMDB00294 HMDB_ID Valine 6287 C00183 HMDB00883 HMDB_ID METABOLITES_END #END