#METABOLOMICS WORKBENCH zjarrell_20230110_080343 DATATRACK_ID:3685 STUDY_ID:ST002436 ANALYSIS_ID:AN003969 PROJECT_ID:PR001568 VERSION 1 CREATED_ON January 11, 2023, 1:09 pm #PROJECT PR:PROJECT_TITLE Detection phytochelatins in human urine PR:PROJECT_TYPE Untargeted LC-MS metabolomics analysis PR:PROJECT_SUMMARY The goal of this project was to detect phytochelatins, plant-derived peptides PR:PROJECT_SUMMARY which function as metal chelators, in human urine. Untargeted metabolomics of PR:PROJECT_SUMMARY 143 urine samples from healthy adults was performed. Phytochelatin 2, PR:PROJECT_SUMMARY γE-C-γE-C-G, was detected, and the rest of the urine metabolome was searched PR:PROJECT_SUMMARY for phytochelatins and predicted phytochelatin metabolites which correlated with PR:PROJECT_SUMMARY phytochelatin 2 concentrations. Phytochelatin 2 and associated metabolites were PR:PROJECT_SUMMARY found to correlate with urinary metals, and further experiments were performed PR:PROJECT_SUMMARY provide insight into function of dietary phytochelatins. PR:INSTITUTE Emory University PR:DEPARTMENT Medicine, Pulmonary PR:LABORATORY Dean Jones PR:LAST_NAME Jarrell PR:FIRST_NAME Zachery PR:ADDRESS 615 Michael St PR:EMAIL zjarrel@emory.edu PR:PHONE 4047275984 PR:FUNDING_SOURCE This work was supported by the Emory University Predictive Health Institute, the PR:FUNDING_SOURCE Woodruff Foundation (Atlanta, GA), National Institutes of Health Grant UL1 PR:FUNDING_SOURCE TR002378, and National Institute of Environmental Health Sciences Grants R01 PR:FUNDING_SOURCE ES031980 (YMG), R21 ES031824 (DPJ and YMG), and F32 ES033908 (ZRJ). PR:CONTRIBUTORS Zachery R. Jarrell, Ken H. Liu, Kristine K. Dennis, Xin Hu, Greg S. Martin, Dean PR:CONTRIBUTORS P. Jones, and Young-Mi Go #STUDY ST:STUDY_TITLE Discovery of phytochelatins in human urine: Evidence for function in selenium ST:STUDY_TITLE disposition and protection against cadmium ST:STUDY_SUMMARY The goal of this project was to detect phytochelatins, plant-derived peptides ST:STUDY_SUMMARY which function as metal chelators, in human urine. Untargeted metabolomics of ST:STUDY_SUMMARY 143 urine samples from healthy adults was performed. Phytochelatin 2, ST:STUDY_SUMMARY γE-C-γE-C-G, was detected, and the rest of the urine metabolome was searched ST:STUDY_SUMMARY for phytochelatins and predicted phytochelatin metabolites which correlated with ST:STUDY_SUMMARY phytochelatin 2 concentrations. Phytochelatin 2 and associated metabolites were ST:STUDY_SUMMARY found to correlate with urinary metals, and further experiments were performed ST:STUDY_SUMMARY provide insight into function of dietary phytochelatins. ST:INSTITUTE Emory University ST:LAST_NAME Jarrell ST:FIRST_NAME Zachery ST:ADDRESS 615 Michael St ST:EMAIL zjarrel@emory.edu ST:PHONE 4047275984 ST:TOTAL_SUBJECTS 143 ST:NUM_MALES 37 ST:NUM_FEMALES 106 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 40-69 SU:WEIGHT_OR_WEIGHT_RANGE 100-350 lbs SU:HEIGHT_OR_HEIGHT_RANGE 58-78 inches SU:GENDER Male and female #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 - nist1 S-S PyC2-Gly (uM):reference standard SUBJECT_SAMPLE_FACTORS - q3June2014_1a S-S PyC2-Gly (uM):reference standard SUBJECT_SAMPLE_FACTORS - q3June2014_1b S-S PyC2-Gly (uM):reference standard SUBJECT_SAMPLE_FACTORS - chdwb-urine001 S-S PyC2-Gly (uM):24.14083515 SUBJECT_SAMPLE_FACTORS - chdwb-urine002 S-S PyC2-Gly (uM):14.74088918 SUBJECT_SAMPLE_FACTORS - chdwb-urine003 S-S PyC2-Gly (uM):5.10490538 SUBJECT_SAMPLE_FACTORS - chdwb-urine004 S-S PyC2-Gly (uM):3.194246294 SUBJECT_SAMPLE_FACTORS - chdwb-urine005 S-S PyC2-Gly (uM):not detected SUBJECT_SAMPLE_FACTORS - chdwb-urine006 S-S PyC2-Gly (uM):2.647693773 SUBJECT_SAMPLE_FACTORS - chdwb-urine007 S-S PyC2-Gly (uM):2.611884254 SUBJECT_SAMPLE_FACTORS - chdwb-urine008 S-S PyC2-Gly (uM):2.729404964 SUBJECT_SAMPLE_FACTORS - chdwb-urine009 S-S PyC2-Gly (uM):7.257308358 SUBJECT_SAMPLE_FACTORS - chdwb-urine010 S-S PyC2-Gly (uM):4.773184344 SUBJECT_SAMPLE_FACTORS - chdwb-urine011 S-S PyC2-Gly (uM):4.424345096 SUBJECT_SAMPLE_FACTORS - chdwb-urine012 S-S PyC2-Gly (uM):not detected SUBJECT_SAMPLE_FACTORS - chdwb-urine013 S-S PyC2-Gly (uM):32.90436841 SUBJECT_SAMPLE_FACTORS - chdwb-urine014 S-S PyC2-Gly (uM):3.697232757 SUBJECT_SAMPLE_FACTORS - chdwb-urine015 S-S PyC2-Gly (uM):2.389070356 SUBJECT_SAMPLE_FACTORS - chdwb-urine016 S-S PyC2-Gly (uM):not detected SUBJECT_SAMPLE_FACTORS - chdwb-urine017 S-S PyC2-Gly (uM):1.962773038 SUBJECT_SAMPLE_FACTORS - chdwb-urine018 S-S PyC2-Gly (uM):8.527019658 SUBJECT_SAMPLE_FACTORS - chdwb-urine019 S-S PyC2-Gly (uM):27.31494841 SUBJECT_SAMPLE_FACTORS - chdwb-urine020 S-S PyC2-Gly (uM):2.60009726 SUBJECT_SAMPLE_FACTORS - q3June2014_1c S-S PyC2-Gly (uM):reference standard SUBJECT_SAMPLE_FACTORS - q3June2014_1d S-S PyC2-Gly (uM):reference standard SUBJECT_SAMPLE_FACTORS - chdwb-urine021 S-S PyC2-Gly (uM):24.17067909 SUBJECT_SAMPLE_FACTORS - chdwb-urine022 S-S PyC2-Gly (uM):not detected SUBJECT_SAMPLE_FACTORS - chdwb-urine023 S-S PyC2-Gly (uM):3.642578145 SUBJECT_SAMPLE_FACTORS - chdwb-urine024 S-S PyC2-Gly (uM):5.849318552 SUBJECT_SAMPLE_FACTORS - chdwb-urine025 S-S PyC2-Gly (uM):4.01273266 SUBJECT_SAMPLE_FACTORS - chdwb-urine026 S-S PyC2-Gly (uM):1.649906706 SUBJECT_SAMPLE_FACTORS - chdwb-urine027 S-S PyC2-Gly (uM):2.144816242 SUBJECT_SAMPLE_FACTORS - chdwb-urine028 S-S PyC2-Gly (uM):4.081939194 SUBJECT_SAMPLE_FACTORS - chdwb-urine029 S-S PyC2-Gly (uM):29.92081902 SUBJECT_SAMPLE_FACTORS - chdwb-urine030 S-S PyC2-Gly (uM):20.16881392 SUBJECT_SAMPLE_FACTORS - chdwb-urine031 S-S PyC2-Gly (uM):3.44802708 SUBJECT_SAMPLE_FACTORS - chdwb-urine032 S-S PyC2-Gly (uM):11.91846821 SUBJECT_SAMPLE_FACTORS - chdwb-urine033 S-S PyC2-Gly (uM):2.191310627 SUBJECT_SAMPLE_FACTORS - chdwb-urine034 S-S PyC2-Gly (uM):not detected SUBJECT_SAMPLE_FACTORS - chdwb-urine035 S-S PyC2-Gly (uM):7.015477962 SUBJECT_SAMPLE_FACTORS - chdwb-urine036 S-S PyC2-Gly (uM):0.661122479 SUBJECT_SAMPLE_FACTORS - chdwb-urine037 S-S PyC2-Gly (uM):3.205139411 SUBJECT_SAMPLE_FACTORS - chdwb-urine038 S-S PyC2-Gly (uM):13.48218633 SUBJECT_SAMPLE_FACTORS - chdwb-urine039 S-S PyC2-Gly (uM):6.359737964 SUBJECT_SAMPLE_FACTORS - chdwb-urine040 S-S PyC2-Gly (uM):5.699413246 SUBJECT_SAMPLE_FACTORS - q3June2014_1e S-S PyC2-Gly (uM):reference standard SUBJECT_SAMPLE_FACTORS - q3June2014_1f S-S PyC2-Gly (uM):reference standard SUBJECT_SAMPLE_FACTORS - q3June2014_2a S-S PyC2-Gly (uM):reference standard SUBJECT_SAMPLE_FACTORS - q3June2014_2b S-S PyC2-Gly (uM):reference standard SUBJECT_SAMPLE_FACTORS - chdwb-urine041 S-S PyC2-Gly (uM):3.033298892 SUBJECT_SAMPLE_FACTORS - chdwb-urine042 S-S PyC2-Gly (uM):7.288058986 SUBJECT_SAMPLE_FACTORS - chdwb-urine043 S-S PyC2-Gly (uM):2.636236777 SUBJECT_SAMPLE_FACTORS - chdwb-urine044 S-S PyC2-Gly (uM):27.12207937 SUBJECT_SAMPLE_FACTORS - chdwb-urine045 S-S PyC2-Gly (uM):3.451032299 SUBJECT_SAMPLE_FACTORS - chdwb-urine046 S-S PyC2-Gly (uM):9.857069213 SUBJECT_SAMPLE_FACTORS - chdwb-urine047 S-S PyC2-Gly (uM):8.835080203 SUBJECT_SAMPLE_FACTORS - chdwb-urine048 S-S PyC2-Gly (uM):7.332073585 SUBJECT_SAMPLE_FACTORS - chdwb-urine049 S-S PyC2-Gly (uM):2.946623324 SUBJECT_SAMPLE_FACTORS - chdwb-urine050 S-S PyC2-Gly (uM):3.540195663 SUBJECT_SAMPLE_FACTORS - chdwb-urine051 S-S PyC2-Gly (uM):15.6512718 SUBJECT_SAMPLE_FACTORS - chdwb-urine052 S-S PyC2-Gly (uM):13.84936927 SUBJECT_SAMPLE_FACTORS - chdwb-urine053 S-S PyC2-Gly (uM):22.14331628 SUBJECT_SAMPLE_FACTORS - chdwb-urine054 S-S PyC2-Gly (uM):14.58118808 SUBJECT_SAMPLE_FACTORS - chdwb-urine055 S-S PyC2-Gly (uM):21.3933348 SUBJECT_SAMPLE_FACTORS - chdwb-urine056 S-S PyC2-Gly (uM):5.677655847 SUBJECT_SAMPLE_FACTORS - chdwb-urine057 S-S PyC2-Gly (uM):5.722115783 SUBJECT_SAMPLE_FACTORS - chdwb-urine058 S-S PyC2-Gly (uM):11.89971283 SUBJECT_SAMPLE_FACTORS - chdwb-urine059 S-S PyC2-Gly (uM):6.536321795 SUBJECT_SAMPLE_FACTORS - chdwb-urine060 S-S PyC2-Gly (uM):2.70618981 SUBJECT_SAMPLE_FACTORS - q3June2014_2c S-S PyC2-Gly (uM):reference standard SUBJECT_SAMPLE_FACTORS - q3June2014_2d S-S PyC2-Gly (uM):reference standard SUBJECT_SAMPLE_FACTORS - chdwb-urine061 S-S PyC2-Gly (uM):9.811882002 SUBJECT_SAMPLE_FACTORS - chdwb-urine062 S-S PyC2-Gly (uM):8.046546705 SUBJECT_SAMPLE_FACTORS - chdwb-urine063 S-S PyC2-Gly (uM):8.507918257 SUBJECT_SAMPLE_FACTORS - chdwb-urine064 S-S PyC2-Gly (uM):7.74199118 SUBJECT_SAMPLE_FACTORS - chdwb-urine065 S-S PyC2-Gly (uM):4.793871655 SUBJECT_SAMPLE_FACTORS - chdwb-urine066 S-S PyC2-Gly (uM):4.697070293 SUBJECT_SAMPLE_FACTORS - chdwb-urine067 S-S PyC2-Gly (uM):21.24909392 SUBJECT_SAMPLE_FACTORS - chdwb-urine068 S-S PyC2-Gly (uM):7.722428424 SUBJECT_SAMPLE_FACTORS - chdwb-urine069 S-S PyC2-Gly (uM):5.424845831 SUBJECT_SAMPLE_FACTORS - chdwb-urine070 S-S PyC2-Gly (uM):19.32974437 SUBJECT_SAMPLE_FACTORS - chdwb-urine071 S-S PyC2-Gly (uM):3.916190811 SUBJECT_SAMPLE_FACTORS - chdwb-urine072 S-S PyC2-Gly (uM):24.6165696 SUBJECT_SAMPLE_FACTORS - chdwb-urine073 S-S PyC2-Gly (uM):1.355308771 SUBJECT_SAMPLE_FACTORS - chdwb-urine074 S-S PyC2-Gly (uM):7.652869466 SUBJECT_SAMPLE_FACTORS - chdwb-urine075 S-S PyC2-Gly (uM):7.802864479 SUBJECT_SAMPLE_FACTORS - chdwb-urine076 S-S PyC2-Gly (uM):24.33782275 SUBJECT_SAMPLE_FACTORS - chdwb-urine077 S-S PyC2-Gly (uM):not detected SUBJECT_SAMPLE_FACTORS - chdwb-urine078 S-S PyC2-Gly (uM):11.33459235 SUBJECT_SAMPLE_FACTORS - chdwb-urine079 S-S PyC2-Gly (uM):not detected SUBJECT_SAMPLE_FACTORS - chdwb-urine080 S-S PyC2-Gly (uM):19.13551849 SUBJECT_SAMPLE_FACTORS - q3June2014_2e S-S PyC2-Gly (uM):reference standard SUBJECT_SAMPLE_FACTORS - q3June2014_2f S-S PyC2-Gly (uM):reference standard SUBJECT_SAMPLE_FACTORS - q3June2014_3a S-S PyC2-Gly (uM):reference standard SUBJECT_SAMPLE_FACTORS - q3June2014_3b S-S PyC2-Gly (uM):reference standard SUBJECT_SAMPLE_FACTORS - chdwb-urine081 S-S PyC2-Gly (uM):46.94037201 SUBJECT_SAMPLE_FACTORS - chdwb-urine082 S-S PyC2-Gly (uM):15.78374491 SUBJECT_SAMPLE_FACTORS - chdwb-urine083 S-S PyC2-Gly (uM):5.884391184 SUBJECT_SAMPLE_FACTORS - chdwb-urine084 S-S PyC2-Gly (uM):17.42605527 SUBJECT_SAMPLE_FACTORS - chdwb-urine085 S-S PyC2-Gly (uM):7.406909297 SUBJECT_SAMPLE_FACTORS - chdwb-urine086 S-S PyC2-Gly (uM):15.7907918 SUBJECT_SAMPLE_FACTORS - chdwb-urine087 S-S PyC2-Gly (uM):12.10417182 SUBJECT_SAMPLE_FACTORS - chdwb-urine088 S-S PyC2-Gly (uM):14.35487877 SUBJECT_SAMPLE_FACTORS - chdwb-urine089 S-S PyC2-Gly (uM):12.21886353 SUBJECT_SAMPLE_FACTORS - chdwb-urine090 S-S PyC2-Gly (uM):18.40527598 SUBJECT_SAMPLE_FACTORS - chdwb-urine091 S-S PyC2-Gly (uM):3.981741743 SUBJECT_SAMPLE_FACTORS - chdwb-urine092 S-S PyC2-Gly (uM):3.927087132 SUBJECT_SAMPLE_FACTORS - chdwb-urine093 S-S PyC2-Gly (uM):4.371558334 SUBJECT_SAMPLE_FACTORS - chdwb-urine094 S-S PyC2-Gly (uM):17.51110809 SUBJECT_SAMPLE_FACTORS - chdwb-urine095 S-S PyC2-Gly (uM):25.26453704 SUBJECT_SAMPLE_FACTORS - chdwb-urine096 S-S PyC2-Gly (uM):16.70920489 SUBJECT_SAMPLE_FACTORS - chdwb-urine097 S-S PyC2-Gly (uM):9.688485416 SUBJECT_SAMPLE_FACTORS - chdwb-urine098 S-S PyC2-Gly (uM):30.2902847 SUBJECT_SAMPLE_FACTORS - chdwb-urine099 S-S PyC2-Gly (uM):7.658783787 SUBJECT_SAMPLE_FACTORS - chdwb-urine100 S-S PyC2-Gly (uM):0.896263219 SUBJECT_SAMPLE_FACTORS - q3June2014_3c S-S PyC2-Gly (uM):reference standard SUBJECT_SAMPLE_FACTORS - q3June2014_3d S-S PyC2-Gly (uM):reference standard SUBJECT_SAMPLE_FACTORS - chdwb-urine101 S-S PyC2-Gly (uM):36.45067543 SUBJECT_SAMPLE_FACTORS - chdwb-urine102 S-S PyC2-Gly (uM):10.90650247 SUBJECT_SAMPLE_FACTORS - chdwb-urine103 S-S PyC2-Gly (uM):7.787888046 SUBJECT_SAMPLE_FACTORS - chdwb-urine104 S-S PyC2-Gly (uM):4.907544532 SUBJECT_SAMPLE_FACTORS - chdwb-urine105 S-S PyC2-Gly (uM):8.706474145 SUBJECT_SAMPLE_FACTORS - chdwb-urine106 S-S PyC2-Gly (uM):3.208070941 SUBJECT_SAMPLE_FACTORS - chdwb-urine107 S-S PyC2-Gly (uM):8.152530323 SUBJECT_SAMPLE_FACTORS - chdwb-urine108 S-S PyC2-Gly (uM):1.305671401 SUBJECT_SAMPLE_FACTORS - chdwb-urine109 S-S PyC2-Gly (uM):16.80832584 SUBJECT_SAMPLE_FACTORS - chdwb-urine110 S-S PyC2-Gly (uM):not detected SUBJECT_SAMPLE_FACTORS - chdwb-urine111 S-S PyC2-Gly (uM):5.682980659 SUBJECT_SAMPLE_FACTORS - chdwb-urine112 S-S PyC2-Gly (uM):1.073769761 SUBJECT_SAMPLE_FACTORS - chdwb-urine113 S-S PyC2-Gly (uM):6.100137371 SUBJECT_SAMPLE_FACTORS - chdwb-urine114 S-S PyC2-Gly (uM):9.599581564 SUBJECT_SAMPLE_FACTORS - chdwb-urine115 S-S PyC2-Gly (uM):36.55701788 SUBJECT_SAMPLE_FACTORS - chdwb-urine116 S-S PyC2-Gly (uM):15.31049025 SUBJECT_SAMPLE_FACTORS - chdwb-urine117 S-S PyC2-Gly (uM):7.541508172 SUBJECT_SAMPLE_FACTORS - chdwb-urine118 S-S PyC2-Gly (uM):7.819537356 SUBJECT_SAMPLE_FACTORS - chdwb-urine119 S-S PyC2-Gly (uM):5.122597083 SUBJECT_SAMPLE_FACTORS - chdwb-urine120 S-S PyC2-Gly (uM):3.592873494 SUBJECT_SAMPLE_FACTORS - q3June2014_3e S-S PyC2-Gly (uM):reference standard SUBJECT_SAMPLE_FACTORS - q3June2014_3f S-S PyC2-Gly (uM):reference standard SUBJECT_SAMPLE_FACTORS - q3June2014_4a S-S PyC2-Gly (uM):reference standard SUBJECT_SAMPLE_FACTORS - q3June2014_4b S-S PyC2-Gly (uM):reference standard SUBJECT_SAMPLE_FACTORS - chdwb-urine121 S-S PyC2-Gly (uM):4.007673769 SUBJECT_SAMPLE_FACTORS - chdwb-urine122 S-S PyC2-Gly (uM):10.26343373 SUBJECT_SAMPLE_FACTORS - chdwb-urine123 S-S PyC2-Gly (uM):4.605946167 SUBJECT_SAMPLE_FACTORS - chdwb-urine124 S-S PyC2-Gly (uM):not detected SUBJECT_SAMPLE_FACTORS - chdwb-urine125 S-S PyC2-Gly (uM):not detected SUBJECT_SAMPLE_FACTORS - chdwb-urine126 S-S PyC2-Gly (uM):9.438853626 SUBJECT_SAMPLE_FACTORS - chdwb-urine127 S-S PyC2-Gly (uM):not detected SUBJECT_SAMPLE_FACTORS - chdwb-urine128 S-S PyC2-Gly (uM):27.29288984 SUBJECT_SAMPLE_FACTORS - chdwb-urine129 S-S PyC2-Gly (uM):14.33894598 SUBJECT_SAMPLE_FACTORS - chdwb-urine130 S-S PyC2-Gly (uM):4.369389322 SUBJECT_SAMPLE_FACTORS - chdwb-urine131 S-S PyC2-Gly (uM):not detected SUBJECT_SAMPLE_FACTORS - chdwb-urine132 S-S PyC2-Gly (uM):5.302115647 SUBJECT_SAMPLE_FACTORS - chdwb-urine133 S-S PyC2-Gly (uM):12.20385185 SUBJECT_SAMPLE_FACTORS - chdwb-urine134 S-S PyC2-Gly (uM):12.54000382 SUBJECT_SAMPLE_FACTORS - chdwb-urine135 S-S PyC2-Gly (uM):11.4693434 SUBJECT_SAMPLE_FACTORS - chdwb-urine136 S-S PyC2-Gly (uM):17.39141836 SUBJECT_SAMPLE_FACTORS - chdwb-urine137 S-S PyC2-Gly (uM):9.152553683 SUBJECT_SAMPLE_FACTORS - chdwb-urine138 S-S PyC2-Gly (uM):not detected SUBJECT_SAMPLE_FACTORS - chdwb-urine139 S-S PyC2-Gly (uM):5.635031722 SUBJECT_SAMPLE_FACTORS - chdwb-urine140 S-S PyC2-Gly (uM):19.74812495 SUBJECT_SAMPLE_FACTORS - chdwb-urine141 S-S PyC2-Gly (uM):27.43510269 SUBJECT_SAMPLE_FACTORS - chdwb-urine142 S-S PyC2-Gly (uM):1.777493937 SUBJECT_SAMPLE_FACTORS - chdwb-urine143 S-S PyC2-Gly (uM):not detected SUBJECT_SAMPLE_FACTORS - q3June2014_4c S-S PyC2-Gly (uM):reference standard SUBJECT_SAMPLE_FACTORS - q3June2014_4d S-S PyC2-Gly (uM):reference standard #COLLECTION CO:COLLECTION_SUMMARY Samples were collected using standard operating procedures in the Center for CO:COLLECTION_SUMMARY Health Discovery and Well Being (CHDWB) cohort of healthy adults. The CHDWB CO:COLLECTION_SUMMARY enrolled 763 participants starting in 2008 with approval from the Emory CO:COLLECTION_SUMMARY Institutional Review Board (IRB approval No. 00007243). The original study CO:COLLECTION_SUMMARY included both genders and included individuals self-identifying as white, black, CO:COLLECTION_SUMMARY Hispanic and Asian. The present study selected available archival samples from CO:COLLECTION_SUMMARY 143 individuals without known disease. Urine samples included one sample per CO:COLLECTION_SUMMARY individual that was collected at either baseline, 6 months, or 12 months. Urine CO:COLLECTION_SUMMARY samples were stored at -80 ºC prior to analysis CO:SAMPLE_TYPE Urine #TREATMENT TR:TREATMENT_SUMMARY This study used archival samples from an observational study. No treatment was TR:TREATMENT_SUMMARY performed. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples were prepared following the Emory University Clinical Biomarkers SP:SAMPLEPREP_SUMMARY Laboratory SOP for high resolution metabolomics sample preparation. Urine was SP:SAMPLEPREP_SUMMARY thawed from -80 °C on ice and vortexed to homogenize. 50 μL urine was SP:SAMPLEPREP_SUMMARY transferred to a clean microcentrifuge tube and treated with with 100 μL LC-MS SP:SAMPLEPREP_SUMMARY grade acetonitrile containing 2.5 μL internal standard solution. Urine was SP:SAMPLEPREP_SUMMARY equilibrated on ice for 30 min. Precipitated proteins were removed by centrifuge SP:SAMPLEPREP_SUMMARY (16100 x g at 4 °C for 10 min). 100 μL supernatant was removed and added to an SP:SAMPLEPREP_SUMMARY autosampler vial. Samples were maintained at 4 °C until analysis. Samples were SP:SAMPLEPREP_SUMMARY prepared alongside NIST SRM 1950 and q3June2014 reference standards. SP:SAMPLEPREP_PROTOCOL_FILENAME EmoryUniversity_HRM_QEHF-MassSpec_092017_v1.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME Waters XBridge BEH Amide (50 x 2.1mm,2.5um) CH:SOLVENT_A 100% water CH:SOLVENT_B 100% acetonitrile CH:FLOW_GRADIENT A= water, B= acetontrile, C= 2% formic acid in water; 22.5% A, 75% B, 2.5% C CH:FLOW_GRADIENT hold for 1.5 min, linear gradient to 77.5% A, 20% B, 2.5% C at 4 min, hold for 1 CH:FLOW_GRADIENT min CH:FLOW_RATE 0.35 mL/min for 1.5 min; linear increase to 0.4 mL/min at 4 min, hold for 1 min CH:COLUMN_TEMPERATURE 60 CH:METHODS_FILENAME EmoryUniversity_HRM-QEHF_chromatography_5min_092017_v1.pdf #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE EmoryUniversity_HRM_QEHF-MassSpec_092017_v1.pdf #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Raw analysis files from urine analyses were converted to .mzXML using MS:MS_COMMENTS ProteoWizard v3. Data extraction was performed using apLCMS v6.3.3 and MS:MS_COMMENTS xMSanalyzer v2.0.8, generating m/z features consisting of an m/z, retention time MS:MS_COMMENTS (RT) and ion intensity. Feature and sample filtering retained features with a MS:MS_COMMENTS median CV of 50% or less, with a minimum mean Pearson correlation coefficient of MS:MS_COMMENTS 0.7 between technical replicates, and which were detected in at least 30% of MS:MS_COMMENTS samples. Technical replicates were median summarized. MS:MS_RESULTS_FILE ST002436_AN003969_Results.txt UNITS:Peak area Has m/z:Yes Has RT:Yes RT units:Seconds #END