{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002436","ANALYSIS_ID":"AN003969","VERSION":"1","CREATED_ON":"January 11, 2023, 1:09 pm"},

"PROJECT":{"PROJECT_TITLE":"Detection phytochelatins in human urine","PROJECT_TYPE":"Untargeted LC-MS metabolomics analysis","PROJECT_SUMMARY":"The goal of this project was to detect phytochelatins, plant-derived peptides which function as metal chelators, in human urine. Untargeted metabolomics of 143 urine samples from healthy adults was performed. Phytochelatin 2, γE-C-γE-C-G, was detected, and the rest of the urine metabolome was searched for phytochelatins and predicted phytochelatin metabolites which correlated with phytochelatin 2 concentrations. Phytochelatin 2 and associated metabolites were found to correlate with urinary metals, and further experiments were performed provide insight into function of dietary phytochelatins.","INSTITUTE":"Emory University","DEPARTMENT":"Medicine, Pulmonary","LABORATORY":"Dean Jones","LAST_NAME":"Jarrell","FIRST_NAME":"Zachery","ADDRESS":"615 Michael St","EMAIL":"zjarrel@emory.edu","PHONE":"4047275984","FUNDING_SOURCE":"This work was supported by the Emory University Predictive Health Institute, the Woodruff Foundation (Atlanta, GA), National Institutes of Health Grant UL1 TR002378, and National Institute of Environmental Health Sciences Grants R01 ES031980 (YMG), R21 ES031824 (DPJ and YMG), and F32 ES033908 (ZRJ).","CONTRIBUTORS":"Zachery R. Jarrell, Ken H. Liu, Kristine K. Dennis, Xin Hu, Greg S. Martin, Dean P. Jones, and Young-Mi Go"},

"STUDY":{"STUDY_TITLE":"Discovery of phytochelatins in human urine: Evidence for function in selenium disposition and protection against cadmium","STUDY_SUMMARY":"The goal of this project was to detect phytochelatins, plant-derived peptides which function as metal chelators, in human urine. Untargeted metabolomics of 143 urine samples from healthy adults was performed. Phytochelatin 2, γE-C-γE-C-G, was detected, and the rest of the urine metabolome was searched for phytochelatins and predicted phytochelatin metabolites which correlated with phytochelatin 2 concentrations. Phytochelatin 2 and associated metabolites were found to correlate with urinary metals, and further experiments were performed provide insight into function of dietary phytochelatins.","INSTITUTE":"Emory University","LAST_NAME":"Jarrell","FIRST_NAME":"Zachery","ADDRESS":"615 Michael St","EMAIL":"zjarrel@emory.edu","PHONE":"4047275984","TOTAL_SUBJECTS":"143","NUM_MALES":"37","NUM_FEMALES":"106"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","AGE_OR_AGE_RANGE":"40-69","WEIGHT_OR_WEIGHT_RANGE":"100-350 lbs","HEIGHT_OR_HEIGHT_RANGE":"58-78 inches","GENDER":"Male and female"},
"SUBJECT_SAMPLE_FACTORS":[
{
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"Sample ID":"nist1",
"Factors":{"S-S PyC2-Gly (uM)":"reference standard"}
},
{
"Subject ID":"-",
"Sample ID":"q3June2014_1a",
"Factors":{"S-S PyC2-Gly (uM)":"reference standard"}
},
{
"Subject ID":"-",
"Sample ID":"q3June2014_1b",
"Factors":{"S-S PyC2-Gly (uM)":"reference standard"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine001",
"Factors":{"S-S PyC2-Gly (uM)":"24.14083515"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine002",
"Factors":{"S-S PyC2-Gly (uM)":"14.74088918"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine003",
"Factors":{"S-S PyC2-Gly (uM)":"5.10490538"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine004",
"Factors":{"S-S PyC2-Gly (uM)":"3.194246294"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine005",
"Factors":{"S-S PyC2-Gly (uM)":"not detected"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine006",
"Factors":{"S-S PyC2-Gly (uM)":"2.647693773"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine007",
"Factors":{"S-S PyC2-Gly (uM)":"2.611884254"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine008",
"Factors":{"S-S PyC2-Gly (uM)":"2.729404964"}
},
{
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"Sample ID":"chdwb-urine009",
"Factors":{"S-S PyC2-Gly (uM)":"7.257308358"}
},
{
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"Sample ID":"chdwb-urine010",
"Factors":{"S-S PyC2-Gly (uM)":"4.773184344"}
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{
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"Factors":{"S-S PyC2-Gly (uM)":"4.424345096"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine012",
"Factors":{"S-S PyC2-Gly (uM)":"not detected"}
},
{
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"Sample ID":"chdwb-urine013",
"Factors":{"S-S PyC2-Gly (uM)":"32.90436841"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine014",
"Factors":{"S-S PyC2-Gly (uM)":"3.697232757"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine015",
"Factors":{"S-S PyC2-Gly (uM)":"2.389070356"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine016",
"Factors":{"S-S PyC2-Gly (uM)":"not detected"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine017",
"Factors":{"S-S PyC2-Gly (uM)":"1.962773038"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine018",
"Factors":{"S-S PyC2-Gly (uM)":"8.527019658"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine019",
"Factors":{"S-S PyC2-Gly (uM)":"27.31494841"}
},
{
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"Sample ID":"chdwb-urine020",
"Factors":{"S-S PyC2-Gly (uM)":"2.60009726"}
},
{
"Subject ID":"-",
"Sample ID":"q3June2014_1c",
"Factors":{"S-S PyC2-Gly (uM)":"reference standard"}
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{
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"Sample ID":"q3June2014_1d",
"Factors":{"S-S PyC2-Gly (uM)":"reference standard"}
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{
"Subject ID":"-",
"Sample ID":"chdwb-urine021",
"Factors":{"S-S PyC2-Gly (uM)":"24.17067909"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine022",
"Factors":{"S-S PyC2-Gly (uM)":"not detected"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine023",
"Factors":{"S-S PyC2-Gly (uM)":"3.642578145"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine024",
"Factors":{"S-S PyC2-Gly (uM)":"5.849318552"}
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{
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"Sample ID":"chdwb-urine025",
"Factors":{"S-S PyC2-Gly (uM)":"4.01273266"}
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{
"Subject ID":"-",
"Sample ID":"chdwb-urine026",
"Factors":{"S-S PyC2-Gly (uM)":"1.649906706"}
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{
"Subject ID":"-",
"Sample ID":"chdwb-urine027",
"Factors":{"S-S PyC2-Gly (uM)":"2.144816242"}
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{
"Subject ID":"-",
"Sample ID":"chdwb-urine028",
"Factors":{"S-S PyC2-Gly (uM)":"4.081939194"}
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{
"Subject ID":"-",
"Sample ID":"chdwb-urine029",
"Factors":{"S-S PyC2-Gly (uM)":"29.92081902"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine030",
"Factors":{"S-S PyC2-Gly (uM)":"20.16881392"}
},
{
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"Sample ID":"chdwb-urine031",
"Factors":{"S-S PyC2-Gly (uM)":"3.44802708"}
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{
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"Sample ID":"chdwb-urine032",
"Factors":{"S-S PyC2-Gly (uM)":"11.91846821"}
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{
"Subject ID":"-",
"Sample ID":"chdwb-urine033",
"Factors":{"S-S PyC2-Gly (uM)":"2.191310627"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine034",
"Factors":{"S-S PyC2-Gly (uM)":"not detected"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine035",
"Factors":{"S-S PyC2-Gly (uM)":"7.015477962"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine036",
"Factors":{"S-S PyC2-Gly (uM)":"0.661122479"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine037",
"Factors":{"S-S PyC2-Gly (uM)":"3.205139411"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine038",
"Factors":{"S-S PyC2-Gly (uM)":"13.48218633"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine039",
"Factors":{"S-S PyC2-Gly (uM)":"6.359737964"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine040",
"Factors":{"S-S PyC2-Gly (uM)":"5.699413246"}
},
{
"Subject ID":"-",
"Sample ID":"q3June2014_1e",
"Factors":{"S-S PyC2-Gly (uM)":"reference standard"}
},
{
"Subject ID":"-",
"Sample ID":"q3June2014_1f",
"Factors":{"S-S PyC2-Gly (uM)":"reference standard"}
},
{
"Subject ID":"-",
"Sample ID":"q3June2014_2a",
"Factors":{"S-S PyC2-Gly (uM)":"reference standard"}
},
{
"Subject ID":"-",
"Sample ID":"q3June2014_2b",
"Factors":{"S-S PyC2-Gly (uM)":"reference standard"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine041",
"Factors":{"S-S PyC2-Gly (uM)":"3.033298892"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine042",
"Factors":{"S-S PyC2-Gly (uM)":"7.288058986"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine043",
"Factors":{"S-S PyC2-Gly (uM)":"2.636236777"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine044",
"Factors":{"S-S PyC2-Gly (uM)":"27.12207937"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine045",
"Factors":{"S-S PyC2-Gly (uM)":"3.451032299"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine046",
"Factors":{"S-S PyC2-Gly (uM)":"9.857069213"}
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{
"Subject ID":"-",
"Sample ID":"chdwb-urine047",
"Factors":{"S-S PyC2-Gly (uM)":"8.835080203"}
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{
"Subject ID":"-",
"Sample ID":"chdwb-urine048",
"Factors":{"S-S PyC2-Gly (uM)":"7.332073585"}
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{
"Subject ID":"-",
"Sample ID":"chdwb-urine049",
"Factors":{"S-S PyC2-Gly (uM)":"2.946623324"}
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{
"Subject ID":"-",
"Sample ID":"chdwb-urine050",
"Factors":{"S-S PyC2-Gly (uM)":"3.540195663"}
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{
"Subject ID":"-",
"Sample ID":"chdwb-urine051",
"Factors":{"S-S PyC2-Gly (uM)":"15.6512718"}
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{
"Subject ID":"-",
"Sample ID":"chdwb-urine052",
"Factors":{"S-S PyC2-Gly (uM)":"13.84936927"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine053",
"Factors":{"S-S PyC2-Gly (uM)":"22.14331628"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine054",
"Factors":{"S-S PyC2-Gly (uM)":"14.58118808"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine055",
"Factors":{"S-S PyC2-Gly (uM)":"21.3933348"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine056",
"Factors":{"S-S PyC2-Gly (uM)":"5.677655847"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine057",
"Factors":{"S-S PyC2-Gly (uM)":"5.722115783"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine058",
"Factors":{"S-S PyC2-Gly (uM)":"11.89971283"}
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{
"Subject ID":"-",
"Sample ID":"chdwb-urine059",
"Factors":{"S-S PyC2-Gly (uM)":"6.536321795"}
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{
"Subject ID":"-",
"Sample ID":"chdwb-urine060",
"Factors":{"S-S PyC2-Gly (uM)":"2.70618981"}
},
{
"Subject ID":"-",
"Sample ID":"q3June2014_2c",
"Factors":{"S-S PyC2-Gly (uM)":"reference standard"}
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{
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"Sample ID":"q3June2014_2d",
"Factors":{"S-S PyC2-Gly (uM)":"reference standard"}
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{
"Subject ID":"-",
"Sample ID":"chdwb-urine061",
"Factors":{"S-S PyC2-Gly (uM)":"9.811882002"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine062",
"Factors":{"S-S PyC2-Gly (uM)":"8.046546705"}
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{
"Subject ID":"-",
"Sample ID":"chdwb-urine063",
"Factors":{"S-S PyC2-Gly (uM)":"8.507918257"}
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{
"Subject ID":"-",
"Sample ID":"chdwb-urine064",
"Factors":{"S-S PyC2-Gly (uM)":"7.74199118"}
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{
"Subject ID":"-",
"Sample ID":"chdwb-urine065",
"Factors":{"S-S PyC2-Gly (uM)":"4.793871655"}
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{
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"Sample ID":"chdwb-urine066",
"Factors":{"S-S PyC2-Gly (uM)":"4.697070293"}
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{
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"Sample ID":"chdwb-urine067",
"Factors":{"S-S PyC2-Gly (uM)":"21.24909392"}
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{
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"Sample ID":"chdwb-urine068",
"Factors":{"S-S PyC2-Gly (uM)":"7.722428424"}
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{
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"Sample ID":"chdwb-urine069",
"Factors":{"S-S PyC2-Gly (uM)":"5.424845831"}
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{
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"Sample ID":"chdwb-urine070",
"Factors":{"S-S PyC2-Gly (uM)":"19.32974437"}
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{
"Subject ID":"-",
"Sample ID":"chdwb-urine071",
"Factors":{"S-S PyC2-Gly (uM)":"3.916190811"}
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{
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"Sample ID":"chdwb-urine072",
"Factors":{"S-S PyC2-Gly (uM)":"24.6165696"}
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{
"Subject ID":"-",
"Sample ID":"chdwb-urine073",
"Factors":{"S-S PyC2-Gly (uM)":"1.355308771"}
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{
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"Sample ID":"chdwb-urine074",
"Factors":{"S-S PyC2-Gly (uM)":"7.652869466"}
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{
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"Sample ID":"chdwb-urine075",
"Factors":{"S-S PyC2-Gly (uM)":"7.802864479"}
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{
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"Sample ID":"chdwb-urine076",
"Factors":{"S-S PyC2-Gly (uM)":"24.33782275"}
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{
"Subject ID":"-",
"Sample ID":"chdwb-urine077",
"Factors":{"S-S PyC2-Gly (uM)":"not detected"}
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{
"Subject ID":"-",
"Sample ID":"chdwb-urine078",
"Factors":{"S-S PyC2-Gly (uM)":"11.33459235"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine079",
"Factors":{"S-S PyC2-Gly (uM)":"not detected"}
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{
"Subject ID":"-",
"Sample ID":"chdwb-urine080",
"Factors":{"S-S PyC2-Gly (uM)":"19.13551849"}
},
{
"Subject ID":"-",
"Sample ID":"q3June2014_2e",
"Factors":{"S-S PyC2-Gly (uM)":"reference standard"}
},
{
"Subject ID":"-",
"Sample ID":"q3June2014_2f",
"Factors":{"S-S PyC2-Gly (uM)":"reference standard"}
},
{
"Subject ID":"-",
"Sample ID":"q3June2014_3a",
"Factors":{"S-S PyC2-Gly (uM)":"reference standard"}
},
{
"Subject ID":"-",
"Sample ID":"q3June2014_3b",
"Factors":{"S-S PyC2-Gly (uM)":"reference standard"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine081",
"Factors":{"S-S PyC2-Gly (uM)":"46.94037201"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine082",
"Factors":{"S-S PyC2-Gly (uM)":"15.78374491"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine083",
"Factors":{"S-S PyC2-Gly (uM)":"5.884391184"}
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{
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"Sample ID":"chdwb-urine084",
"Factors":{"S-S PyC2-Gly (uM)":"17.42605527"}
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{
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"Sample ID":"chdwb-urine085",
"Factors":{"S-S PyC2-Gly (uM)":"7.406909297"}
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{
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"Sample ID":"chdwb-urine086",
"Factors":{"S-S PyC2-Gly (uM)":"15.7907918"}
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{
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"Sample ID":"chdwb-urine087",
"Factors":{"S-S PyC2-Gly (uM)":"12.10417182"}
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{
"Subject ID":"-",
"Sample ID":"chdwb-urine088",
"Factors":{"S-S PyC2-Gly (uM)":"14.35487877"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine089",
"Factors":{"S-S PyC2-Gly (uM)":"12.21886353"}
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{
"Subject ID":"-",
"Sample ID":"chdwb-urine090",
"Factors":{"S-S PyC2-Gly (uM)":"18.40527598"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine091",
"Factors":{"S-S PyC2-Gly (uM)":"3.981741743"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine092",
"Factors":{"S-S PyC2-Gly (uM)":"3.927087132"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine093",
"Factors":{"S-S PyC2-Gly (uM)":"4.371558334"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine094",
"Factors":{"S-S PyC2-Gly (uM)":"17.51110809"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine095",
"Factors":{"S-S PyC2-Gly (uM)":"25.26453704"}
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{
"Subject ID":"-",
"Sample ID":"chdwb-urine096",
"Factors":{"S-S PyC2-Gly (uM)":"16.70920489"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine097",
"Factors":{"S-S PyC2-Gly (uM)":"9.688485416"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine098",
"Factors":{"S-S PyC2-Gly (uM)":"30.2902847"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine099",
"Factors":{"S-S PyC2-Gly (uM)":"7.658783787"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine100",
"Factors":{"S-S PyC2-Gly (uM)":"0.896263219"}
},
{
"Subject ID":"-",
"Sample ID":"q3June2014_3c",
"Factors":{"S-S PyC2-Gly (uM)":"reference standard"}
},
{
"Subject ID":"-",
"Sample ID":"q3June2014_3d",
"Factors":{"S-S PyC2-Gly (uM)":"reference standard"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine101",
"Factors":{"S-S PyC2-Gly (uM)":"36.45067543"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine102",
"Factors":{"S-S PyC2-Gly (uM)":"10.90650247"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine103",
"Factors":{"S-S PyC2-Gly (uM)":"7.787888046"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine104",
"Factors":{"S-S PyC2-Gly (uM)":"4.907544532"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine105",
"Factors":{"S-S PyC2-Gly (uM)":"8.706474145"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine106",
"Factors":{"S-S PyC2-Gly (uM)":"3.208070941"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine107",
"Factors":{"S-S PyC2-Gly (uM)":"8.152530323"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine108",
"Factors":{"S-S PyC2-Gly (uM)":"1.305671401"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine109",
"Factors":{"S-S PyC2-Gly (uM)":"16.80832584"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine110",
"Factors":{"S-S PyC2-Gly (uM)":"not detected"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine111",
"Factors":{"S-S PyC2-Gly (uM)":"5.682980659"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine112",
"Factors":{"S-S PyC2-Gly (uM)":"1.073769761"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine113",
"Factors":{"S-S PyC2-Gly (uM)":"6.100137371"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine114",
"Factors":{"S-S PyC2-Gly (uM)":"9.599581564"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine115",
"Factors":{"S-S PyC2-Gly (uM)":"36.55701788"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine116",
"Factors":{"S-S PyC2-Gly (uM)":"15.31049025"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine117",
"Factors":{"S-S PyC2-Gly (uM)":"7.541508172"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine118",
"Factors":{"S-S PyC2-Gly (uM)":"7.819537356"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine119",
"Factors":{"S-S PyC2-Gly (uM)":"5.122597083"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine120",
"Factors":{"S-S PyC2-Gly (uM)":"3.592873494"}
},
{
"Subject ID":"-",
"Sample ID":"q3June2014_3e",
"Factors":{"S-S PyC2-Gly (uM)":"reference standard"}
},
{
"Subject ID":"-",
"Sample ID":"q3June2014_3f",
"Factors":{"S-S PyC2-Gly (uM)":"reference standard"}
},
{
"Subject ID":"-",
"Sample ID":"q3June2014_4a",
"Factors":{"S-S PyC2-Gly (uM)":"reference standard"}
},
{
"Subject ID":"-",
"Sample ID":"q3June2014_4b",
"Factors":{"S-S PyC2-Gly (uM)":"reference standard"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine121",
"Factors":{"S-S PyC2-Gly (uM)":"4.007673769"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine122",
"Factors":{"S-S PyC2-Gly (uM)":"10.26343373"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine123",
"Factors":{"S-S PyC2-Gly (uM)":"4.605946167"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine124",
"Factors":{"S-S PyC2-Gly (uM)":"not detected"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine125",
"Factors":{"S-S PyC2-Gly (uM)":"not detected"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine126",
"Factors":{"S-S PyC2-Gly (uM)":"9.438853626"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine127",
"Factors":{"S-S PyC2-Gly (uM)":"not detected"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine128",
"Factors":{"S-S PyC2-Gly (uM)":"27.29288984"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine129",
"Factors":{"S-S PyC2-Gly (uM)":"14.33894598"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine130",
"Factors":{"S-S PyC2-Gly (uM)":"4.369389322"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine131",
"Factors":{"S-S PyC2-Gly (uM)":"not detected"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine132",
"Factors":{"S-S PyC2-Gly (uM)":"5.302115647"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine133",
"Factors":{"S-S PyC2-Gly (uM)":"12.20385185"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine134",
"Factors":{"S-S PyC2-Gly (uM)":"12.54000382"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine135",
"Factors":{"S-S PyC2-Gly (uM)":"11.4693434"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine136",
"Factors":{"S-S PyC2-Gly (uM)":"17.39141836"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine137",
"Factors":{"S-S PyC2-Gly (uM)":"9.152553683"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine138",
"Factors":{"S-S PyC2-Gly (uM)":"not detected"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine139",
"Factors":{"S-S PyC2-Gly (uM)":"5.635031722"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine140",
"Factors":{"S-S PyC2-Gly (uM)":"19.74812495"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine141",
"Factors":{"S-S PyC2-Gly (uM)":"27.43510269"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine142",
"Factors":{"S-S PyC2-Gly (uM)":"1.777493937"}
},
{
"Subject ID":"-",
"Sample ID":"chdwb-urine143",
"Factors":{"S-S PyC2-Gly (uM)":"not detected"}
},
{
"Subject ID":"-",
"Sample ID":"q3June2014_4c",
"Factors":{"S-S PyC2-Gly (uM)":"reference standard"}
},
{
"Subject ID":"-",
"Sample ID":"q3June2014_4d",
"Factors":{"S-S PyC2-Gly (uM)":"reference standard"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Samples were collected using standard operating procedures in the Center for Health Discovery and Well Being (CHDWB) cohort of healthy adults. The CHDWB enrolled 763 participants starting in 2008 with approval from the Emory Institutional Review Board (IRB approval No. 00007243). The original study included both genders and included individuals self-identifying as white, black, Hispanic and Asian. The present study selected available archival samples from 143 individuals without known disease. Urine samples included one sample per individual that was collected at either baseline, 6 months, or 12 months. Urine samples were stored at -80 ºC prior to analysis","SAMPLE_TYPE":"Urine"},

"TREATMENT":{"TREATMENT_SUMMARY":"This study used archival samples from an observational study. No treatment was performed."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Samples were prepared following the Emory University Clinical Biomarkers Laboratory SOP for high resolution metabolomics sample preparation. Urine was thawed from -80 °C on ice and vortexed to homogenize. 50 μL urine was transferred to a clean microcentrifuge tube and treated with with 100 μL LC-MS grade acetonitrile containing 2.5 μL internal standard solution. Urine was equilibrated on ice for 30 min. Precipitated proteins were removed by centrifuge (16100 x g at 4 °C for 10 min). 100 μL supernatant was removed and added to an autosampler vial. Samples were maintained at 4 °C until analysis. Samples were prepared alongside NIST SRM 1950 and q3June2014 reference standards.","SAMPLEPREP_PROTOCOL_FILENAME":"EmoryUniversity_HRM_QEHF-MassSpec_092017_v1.pdf"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Thermo Dionex Ultimate 3000","COLUMN_NAME":"Waters XBridge BEH Amide (50 x 2.1mm,2.5um)","SOLVENT_A":"100% water","SOLVENT_B":"100% acetonitrile","FLOW_GRADIENT":"A= water, B= acetontrile, C= 2% formic acid in water; 22.5% A, 75% B, 2.5% C hold for 1.5 min, linear gradient to 77.5% A, 20% B, 2.5% C at 4 min, hold for 1 min","FLOW_RATE":"0.35 mL/min for 1.5 min; linear increase to 0.4 mL/min at 4 min, hold for 1 min","COLUMN_TEMPERATURE":"60","METHODS_FILENAME":"EmoryUniversity_HRM-QEHF_chromatography_5min_092017_v1.pdf"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","ANALYSIS_PROTOCOL_FILE":"EmoryUniversity_HRM_QEHF-MassSpec_092017_v1.pdf"},

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive HF hybrid Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"POSITIVE","MS_COMMENTS":"Raw analysis files from urine analyses were converted to .mzXML using ProteoWizard v3. Data extraction was performed using apLCMS v6.3.3 and xMSanalyzer v2.0.8, generating m/z features consisting of an m/z, retention time (RT) and ion intensity. Feature and sample filtering retained features with a median CV of 50% or less, with a minimum mean Pearson correlation coefficient of 0.7 between technical replicates, and which were detected in at least 30% of samples. Technical replicates were median summarized.","MS_RESULTS_FILE":"ST002436_AN003969_Results.txt UNITS:Peak area Has m/z:Yes Has RT:Yes RT units:Seconds"}

}