{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002462","ANALYSIS_ID":"AN004017","VERSION":"1","CREATED_ON":"February 1, 2023, 9:25 am"},

"PROJECT":{"PROJECT_TITLE":"Tryptophan metabolites in human serum","PROJECT_TYPE":"MS quantitative study","PROJECT_SUMMARY":"Quantify tryptophan metabolites in human serum","INSTITUTE":"The Pennsylvania State University","LAST_NAME":"DONG","FIRST_NAME":"FANGCONG","ADDRESS":"309 Life Sciences Building, State college, PA, 16802, USA","EMAIL":"fxd93@psu.edu","PHONE":"8146990203"},

"STUDY":{"STUDY_TITLE":"Tryptophan metabolites in human sera on a defined diet","STUDY_SUMMARY":"Quantify tryptophan metabolites in human sera on a defined diet","INSTITUTE":"Pennsylvania State University","LAST_NAME":"DONG","FIRST_NAME":"FANGCONG","ADDRESS":"309 Life Sciences Building, University Park, PA 16802","EMAIL":"fxd93@psu.edu","PHONE":"8146990203"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"16DP3",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"16DP3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"14DP2",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"14DP2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"52DP1",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"52DP1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"25DP3",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"25DP3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"12DP3",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"12DP3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"17DP1",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"17DP1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"20DP2",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"20DP2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"29DP1",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"29DP1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"62DP3",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"62DP3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"58DP3",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"58DP3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"58DP2",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"58DP2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"37DP2",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"37DP2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"54DP3",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"54DP3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"61DP2",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"61DP2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"54DP2",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"54DP2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"55DP2",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"55DP2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"40DP1",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"40DP1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"50DP3",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"50DP3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"37DP3",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"37DP3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"61DP1",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"61DP1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"47DP2",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"47DP2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"60DP2",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"60DP2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"17DP2",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"17DP2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"20DP3",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"20DP3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"55DP1",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"55DP1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"25DP2",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"25DP2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"47DP1",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"47DP1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"40DP3",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"40DP3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"63DP3",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"63DP3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"63DP2",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"63DP2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"62DP1",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"62DP1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"16DP1",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"16DP1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"30DP1",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"30DP1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"51DP1",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"51DP1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"52DP3",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"52DP3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"12DP1",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"12DP1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"14DP1",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"14DP1.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"29DP2",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"29DP2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"60DP3",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"60DP3.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"30DP2",
"Factors":{"diluted factor":"2.5"},
"Additional sample data":{"RAW_FILE_NAME":"30DP2.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"std1",
"Factors":{"diluted factor":"1"},
"Additional sample data":{"RAW_FILE_NAME":"10nM_std1"}
},
{
"Subject ID":"-",
"Sample ID":"std2",
"Factors":{"diluted factor":"1"},
"Additional sample data":{"RAW_FILE_NAME":"30nM_std2"}
},
{
"Subject ID":"-",
"Sample ID":"std3",
"Factors":{"diluted factor":"1"},
"Additional sample data":{"RAW_FILE_NAME":"50nM_std3"}
},
{
"Subject ID":"-",
"Sample ID":"std4",
"Factors":{"diluted factor":"1"},
"Additional sample data":{"RAW_FILE_NAME":"100nM_std4"}
},
{
"Subject ID":"-",
"Sample ID":"std5",
"Factors":{"diluted factor":"1"},
"Additional sample data":{"RAW_FILE_NAME":"200nM_std5"}
},
{
"Subject ID":"-",
"Sample ID":"std6",
"Factors":{"diluted factor":"1"},
"Additional sample data":{"RAW_FILE_NAME":"500nM_std6"}
},
{
"Subject ID":"-",
"Sample ID":"std7",
"Factors":{"diluted factor":"1"},
"Additional sample data":{"RAW_FILE_NAME":"1000nM_std7"}
},
{
"Subject ID":"-",
"Sample ID":"std8",
"Factors":{"diluted factor":"1"},
"Additional sample data":{"RAW_FILE_NAME":"2000nM_std8"}
},
{
"Subject ID":"-",
"Sample ID":"std9",
"Factors":{"diluted factor":"1"},
"Additional sample data":{"RAW_FILE_NAME":"5000nM_std9"}
},
{
"Subject ID":"-",
"Sample ID":"std10",
"Factors":{"diluted factor":"1"},
"Additional sample data":{"RAW_FILE_NAME":"10000nM_std10"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"human sera were processed by ice-cold methanol.","SAMPLE_TYPE":"Blood (serum)"},

"TREATMENT":{"TREATMENT_SUMMARY":"Thawed on ice, 25 µL of serum sample, was mixed with 100 µL extraction solvent of ice-cold methanol containing indole-3-acetic acid-d4 and kynurenic acid-d5. Mixture was vortexed and incubated at −20 °C for 30 min. Following centrifugation at 12,000 × g for 15 min at 4℃, 90 µL supernatant was collected and subsequently evaporated to dryness (Thermo Scientific, Waltham, MA) and dissolved in 45 µL of 10% acetonitrile containing 1 µM chlorpropamide. After centrifugation at 12,000 × g for 15 min at 4℃, supernatants were transferred to autosampler vials for LC-MS analysis."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"40 selected trial participants were fed a standardized isocaloric diet (representative of an average American macronutrient intake) to achieve weight maintenance for four weeks At the end of the diet period and following a 12 h fast (and avoidance of over-the-counter medication), serum was collected, stored at -80℃ and subjected to analysis by metabolomics."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Shimadzu 20AD","COLUMN_NAME":"Waters ACQUITY UPLC BEH C18 (100 x 2.1mm,1.7um)","SOLVENT_A":"100% water; 0.1% formic acid","SOLVENT_B":"100% acetonitrile; 0.1% formic acid","FLOW_GRADIENT":"The initial condition were 97% A and 3 % B, increasing to 45% B at 10 min, 75% B at 12 min where it was held at 75% B until 17.5 min before returning to the initial conditions.","FLOW_RATE":"0.25 mL/min","COLUMN_TEMPERATURE":"55"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS"},

"MS":{"INSTRUMENT_NAME":"ABI Sciex 5600 TripleTOF","INSTRUMENT_TYPE":"Triple TOF","MS_TYPE":"ESI","ION_MODE":"POSITIVE","MS_COMMENTS":"Peakview was used for data analysis"},

"MS_METABOLITE_DATA":{
"Units":"uM",

"Data":[{"Metabolite":"indole-3-acetic acid","16DP3":"2.0161","14DP2":"2.1811","52DP1":"2.8042","25DP3":"2.3732","12DP3":"0.8777","17DP1":"1.1019","20DP2":"2.7672","29DP1":"2.7405","62DP3":"1.6428","58DP3":"1.4507","58DP2":"1.4810","37DP2":"1.2241","54DP3":"1.3835","61DP2":"2.3948","54DP2":"2.6223","55DP2":"1.3966","40DP1":"2.2169","50DP3":"2.3166","37DP3":"1.4447","61DP1":"2.2327","47DP2":"1.9026","60DP2":"2.4017","17DP2":"1.6661","20DP3":"2.4417","55DP1":"1.4516","25DP2":"2.6014","47DP1":"1.7945","40DP3":"0.9762","63DP3":"1.8940","63DP2":"1.6203","62DP1":"1.5641","16DP1":"2.3224","30DP1":"1.7830","51DP1":"1.1988","52DP3":"2.6305","12DP1":"0.9767","14DP1":"1.9751","29DP2":"1.4050","60DP3":"2.4545","30DP2":"2.3885"},{"Metabolite":"kynurenic acid","16DP3":"0.1969","14DP2":"0.1513","52DP1":"0.1053","25DP3":"0.0843","12DP3":"0.0147","17DP1":"0.0000","20DP2":"0.0000","29DP1":"0.1761","62DP3":"0.1005","58DP3":"0.0376","58DP2":"0.0252","37DP2":"0.0484","54DP3":"0.0826","61DP2":"0.0973","54DP2":"0.0393","55DP2":"0.0474","40DP1":"0.0587","50DP3":"0.0518","37DP3":"0.1016","61DP1":"0.1191","47DP2":"0.0150","60DP2":"0.0996","17DP2":"0.0957","20DP3":"0.0155","55DP1":"0.0089","25DP2":"0.0058","47DP1":"0.0686","40DP3":"0.0129","63DP3":"0.0348","63DP2":"0.0719","62DP1":"0.1368","16DP1":"0.1061","30DP1":"0.0490","51DP1":"0.0412","52DP3":"0.1570","12DP1":"0.0445","14DP1":"0.1386","29DP2":"0.2362","60DP3":"0.1431","30DP2":"0.0304"},{"Metabolite":"indole-3-carboxaldehyde","16DP3":"0.1072","14DP2":"0.1501","52DP1":"0.1800","25DP3":"0.1595","12DP3":"0.0875","17DP1":"0.0868","20DP2":"0.1414","29DP1":"0.2174","62DP3":"0.1087","58DP3":"0.1743","58DP2":"0.0699","37DP2":"0.1364","54DP3":"0.0781","61DP2":"0.0980","54DP2":"0.1231","55DP2":"0.0635","40DP1":"0.0774","50DP3":"0.0796","37DP3":"0.1293","61DP1":"0.1717","47DP2":"0.1269","60DP2":"0.1084","17DP2":"0.1080","20DP3":"0.0931","55DP1":"0.1082","25DP2":"0.0738","47DP1":"0.1005","40DP3":"0.0956","63DP3":"0.0604","63DP2":"0.1559","62DP1":"0.1288","16DP1":"0.0827","30DP1":"0.1139","51DP1":"0.0834","52DP3":"0.1568","12DP1":"0.0549","14DP1":"0.1174","29DP2":"0.1659","60DP3":"0.1663","30DP2":"0.0406"},{"Metabolite":"indole-3-propionic acid","16DP3":"1.1900","14DP2":"2.4394","52DP1":"3.2499","25DP3":"0.3381","12DP3":"3.9686","17DP1":"1.4906","20DP2":"1.9418","29DP1":"3.6792","62DP3":"2.6916","58DP3":"1.1466","58DP2":"0.9735","37DP2":"1.9573","54DP3":"1.3559","61DP2":"2.9911","54DP2":"1.5449","55DP2":"6.4280","40DP1":"3.4239","50DP3":"0.9883","37DP3":"1.0581","61DP1":"2.0743","47DP2":"2.1750","60DP2":"1.0903","17DP2":"3.2329","20DP3":"3.2146","55DP1":"3.8239","25DP2":"0.4902","47DP1":"3.6770","40DP3":"1.5159","63DP3":"1.6245","63DP2":"0.9311","62DP1":"4.6761","16DP1":"1.8167","30DP1":"1.0527","51DP1":"2.2060","52DP3":"2.5409","12DP1":"2.2787","14DP1":"3.7029","29DP2":"2.9363","60DP3":"1.4721","30DP2":"0.8343"},{"Metabolite":"indole-3-lactic acid","16DP3":"1.5855","14DP2":"1.2334","52DP1":"2.0980","25DP3":"4.2225","12DP3":"1.1817","17DP1":"0.8442","20DP2":"0.9790","29DP1":"1.6573","62DP3":"1.1362","58DP3":"1.4475","58DP2":"2.1760","37DP2":"1.4333","54DP3":"1.1363","61DP2":"1.5781","54DP2":"1.1779","55DP2":"0.8050","40DP1":"1.4281","50DP3":"0.7490","37DP3":"1.6720","61DP1":"1.7932","47DP2":"1.1335","60DP2":"1.4277","17DP2":"1.0788","20DP3":"1.1995","55DP1":"0.7352","25DP2":"0.9517","47DP1":"1.1882","40DP3":"1.1839","63DP3":"1.1085","63DP2":"1.3455","62DP1":"1.5967","16DP1":"1.4032","30DP1":"1.2272","51DP1":"1.4622","52DP3":"2.5416","12DP1":"1.0224","14DP1":"1.2819","29DP2":"1.1807","60DP3":"1.8655","30DP2":"1.2114"},{"Metabolite":"kynurenine","16DP3":"2.4808","14DP2":"3.1575","52DP1":"1.4821","25DP3":"0.6956","12DP3":"0.8624","17DP1":"0.8452","20DP2":"2.2991","29DP1":"1.7963","62DP3":"2.0698","58DP3":"1.7218","58DP2":"1.1687","37DP2":"1.4402","54DP3":"1.5353","61DP2":"2.1799","54DP2":"1.3238","55DP2":"1.6614","40DP1":"0.8964","50DP3":"1.1002","37DP3":"1.9644","61DP1":"1.5516","47DP2":"1.8046","60DP2":"2.3827","17DP2":"1.1561","20DP3":"2.0050","55DP1":"0.6376","25DP2":"0.7744","47DP1":"2.2607","40DP3":"1.2048","63DP3":"1.0904","63DP2":"1.4224","62DP1":"1.7166","16DP1":"1.5344","30DP1":"1.2075","51DP1":"1.4107","52DP3":"1.8062","12DP1":"0.7307","14DP1":"1.8426","29DP2":"2.5953","60DP3":"2.1397","30DP2":"1.6517"}],

"Metabolites":[{"Metabolite":"indole-3-acetic acid","quantified m/z":"130.06","Pubchem ID":"802"},{"Metabolite":"kynurenic acid","quantified m/z":"144.03","Pubchem ID":"3845"},{"Metabolite":"indole-3-carboxaldehyde","quantified m/z":"91.05","Pubchem ID":"10256"},{"Metabolite":"indole-3-propionic acid","quantified m/z":"130.09","Pubchem ID":"3744"},{"Metabolite":"indole-3-lactic acid","quantified m/z":"130.09","Pubchem ID":"92904"},{"Metabolite":"kynurenine","quantified m/z":"145.99","Pubchem ID":"846"}]
}

}