{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001918","ANALYSIS_ID":"AN003117","VERSION":"1","CREATED_ON":"August 26, 2021, 5:41 pm"},

"PROJECT":{"PROJECT_TITLE":"Metabolome-wide association study of occupational exposure to benzene","PROJECT_SUMMARY":"Benzene is a recognized hematotoxin and leukemogen; however, its mechanism of action in humans remain unclear. To provide insight into the processes underlying benzene hematotoxicity, we performed high-resolution metabolomic (HRM) profiling of plasma collected from a cross-sectional study of 33 healthy workers exposed to benzene (median 8-hr time-weighted average exposure; 20 ppma), and 25 unexposed controls in Shanghai, China. Metabolic features associated with benzene were identified using a metabolome-wide association study (MWAS) that tested for the relationship between feature intensity and benzene exposure. MWAS identified 478 mass spectral features associated with benzene exposure at FDR<20%. Comparison to a list of 13 known benzene metabolites and metabolites predicted using a multi-component biotransformation algorithm showed five metabolites were detected, which included the known metabolites phenol and benzene diolepoxide. Metabolic pathway enrichment identified 41 pathways associated with benzene exposure, with altered pathways including carnitine shuttle, fatty acid metabolism, sulfur amino acid metabolism, glycolysis, gluconeogenesis, and branched chain amino acid metabolism. These results suggest disruption to fatty acid uptake, energy metabolism and increased oxidative stress, and point towards pathways related to mitochondrial dysfunction, which has previously been linked to benzene exposure in animal models and human studies. Taken together, these results suggest benzene exposure is associated with disruption of mitochondrial pathways, and provide promising, systems biology biomarkers for risk assessment of benzene-induced hematotoxicity in humans.","INSTITUTE":"Icahn School of Medicine at Mount Sinai","DEPARTMENT":"Environmental Medicine and Public Health","LABORATORY":"High Resolution Exposomics","LAST_NAME":"Walker","FIRST_NAME":"Douglas","ADDRESS":"Atran Building RM AB3-39, 1428 Madison Ave, New York, NY, 10029, USA","EMAIL":"douglas.walker@mssm.edu","PHONE":"1-212-241-4392","FUNDING_SOURCE":"This work was supported by funds received from the National Institute of Environmental Health Sciences (ES026561, ES023515, ES019776, ES028903), the National Institutes of Health Office of the Director (OD018006), EU-H2020 (874627), EXPOSOME-NL (NWO grant number 024.004.017) and intramural funds received from the National Cancer Institute.","PROJECT_COMMENTS":"This data was submitted in support of","PUBLICATIONS":"N Rothman, R Vermeulen, L Zhang, W Hu, S Yin, SM Rappaport, MT Smith, DP Jones, M Rahman, Qing Lan, DI Walker. (2021). Metabolome-wide association study of occupational exposure to benzene. Carcinogenesis. In Review"},

"STUDY":{"STUDY_TITLE":"Metabolome-wide association study of occupational exposure to benzene","STUDY_SUMMARY":"Benzene is a recognized hematotoxin and leukemogen; however, its mechanism of action in humans remain unclear. To provide insight into the processes underlying benzene hematotoxicity, we performed high-resolution metabolomic (HRM) profiling of plasma collected from a cross-sectional study of 33 healthy workers exposed to benzene (median 8-hr time-weighted average exposure; 20 ppma), and 25 unexposed controls in Shanghai, China. Metabolic features associated with benzene were identified using a metabolome-wide association study (MWAS) that tested for the relationship between feature intensity and benzene exposure. MWAS identified 478 mass spectral features associated with benzene exposure at FDR<20%. Comparison to a list of 13 known benzene metabolites and metabolites predicted using a multi-component biotransformation algorithm showed five metabolites were detected, which included the known metabolites phenol and benzene diolepoxide. Metabolic pathway enrichment identified 41 pathways associated with benzene exposure, with altered pathways including carnitine shuttle, fatty acid metabolism, sulfur amino acid metabolism, glycolysis, gluconeogenesis, and branched chain amino acid metabolism. These results suggest disruption to fatty acid uptake, energy metabolism and increased oxidative stress, and point towards pathways related to mitochondrial dysfunction, which has previously been linked to benzene exposure in animal models and human studies. Taken together, these results suggest benzene exposure is associated with disruption of mitochondrial pathways, and provide promising, systems biology biomarkers for risk assessment of benzene-induced hematotoxicity in humans.","INSTITUTE":"Icahn School of Medicine at Mount Sinai","DEPARTMENT":"Environmental Medicine and Public Health","LABORATORY":"High Resolution Exposomics","LAST_NAME":"Walker","FIRST_NAME":"Douglas","ADDRESS":"Atran Building RM AB3-39, 1428 Madison Ave, New York, NY, 10029, USA","EMAIL":"douglas.walker@mssm.edu","NUM_GROUPS":"3","TOTAL_SUBJECTS":"58","NUM_MALES":"28","NUM_FEMALES":"30","PUBLICATIONS":"N Rothman, R Vermeulen, L Zhang, W Hu, S Yin, SM Rappaport, MT Smith, DP Jones, M Rahman, Qing Lan, DI Walker. (2021). Metabolome-wide association study of occupational exposure to benzene. Carcinogenesis. In Review","PHONE":"1-212-241-4392"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","GENDER":"Male and female"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"nist1",
"Sample ID":"nist1_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_001","RAW_FILE_NAME":"VT_170728_M021_002","Batch":"1","Sample_Class":"NIST1950","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"q3June2014_1a",
"Sample ID":"q3June2014_1a_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_007","RAW_FILE_NAME":"VT_170728_M021_008","Batch":"1","Sample_Class":"Pooled_Plasma","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"q3June2014_1b",
"Sample ID":"q3June2014_1b_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_013","RAW_FILE_NAME":"VT_170728_M021_014","Batch":"1","Sample_Class":"Pooled_Plasma","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"CZ.0067.005",
"Sample ID":"CZ.0067.005_1",
"Factors":{"Sex":"1","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_019","RAW_FILE_NAME":"VT_170728_M021_020","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"1","bmi":"23.183391"}
},
{
"Subject ID":"CZ.0002.004",
"Sample ID":"CZ.0002.004_1",
"Factors":{"Sex":"2","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_025","RAW_FILE_NAME":"VT_170728_M021_026","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"2","bmi":"22.265625"}
},
{
"Subject ID":"BEW.1024.001",
"Sample ID":"BEW.1024.001_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_031","RAW_FILE_NAME":"VT_170728_M021_032","Batch":"1","Sample_Class":"Study_QC_Sample","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"CZ.0114.004",
"Sample ID":"CZ.0114.004_1",
"Factors":{"Sex":"1","Smoking_status":"1"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_037","RAW_FILE_NAME":"VT_170728_M021_038","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"-","bmi":"24.50894577"}
},
{
"Subject ID":"CZ.0005.001",
"Sample ID":"CZ.0005.001_1",
"Factors":{"Sex":"2","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_043","RAW_FILE_NAME":"VT_170728_M021_044","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"2","bmi":"21.77843524"}
},
{
"Subject ID":"CZ.0162.005",
"Sample ID":"CZ.0162.005_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_049","RAW_FILE_NAME":"VT_170728_M021_050","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"CZ.0169.005",
"Sample ID":"CZ.0169.005_1",
"Factors":{"Sex":"2","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_055","RAW_FILE_NAME":"VT_170728_M021_056","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"-","bmi":"22.50692521"}
},
{
"Subject ID":"BEW.1021.001",
"Sample ID":"BEW.1021.001_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_061","RAW_FILE_NAME":"VT_170728_M021_062","Batch":"1","Sample_Class":"Study_QC_Sample","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"CZ.0004.004",
"Sample ID":"CZ.0004.004_1",
"Factors":{"Sex":"2","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_067","RAW_FILE_NAME":"VT_170728_M021_068","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"2","bmi":"25.390625"}
},
{
"Subject ID":"CZ.0066.006",
"Sample ID":"CZ.0066.006_1",
"Factors":{"Sex":"1","Smoking_status":"1"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_073","RAW_FILE_NAME":"VT_170728_M021_074","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"2","bmi":"22.64737696"}
},
{
"Subject ID":"CZ.0003.005",
"Sample ID":"CZ.0003.005_1",
"Factors":{"Sex":"2","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_079","RAW_FILE_NAME":"VT_170728_M021_080","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"2","bmi":"18.49112426"}
},
{
"Subject ID":"CZ.0078.003",
"Sample ID":"CZ.0078.003_1",
"Factors":{"Sex":"2","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_085","RAW_FILE_NAME":"VT_170728_M021_086","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"1","bmi":"26.70940171"}
},
{
"Subject ID":"CZ.0011.006",
"Sample ID":"CZ.0011.006_1",
"Factors":{"Sex":"2","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_091","RAW_FILE_NAME":"VT_170728_M021_092","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"2","bmi":"28.04037814"}
},
{
"Subject ID":"BEW.1023.001",
"Sample ID":"BEW.1023.001_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_097","RAW_FILE_NAME":"VT_170728_M021_098","Batch":"1","Sample_Class":"Study_QC_Sample","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"CZ.0035.003",
"Sample ID":"CZ.0035.003_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_103","RAW_FILE_NAME":"VT_170728_M021_104","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"CZ.0014.004",
"Sample ID":"CZ.0014.004_1",
"Factors":{"Sex":"1","Smoking_status":"1"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_109","RAW_FILE_NAME":"VT_170728_M021_110","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"2","bmi":"18.10180706"}
},
{
"Subject ID":"CZ.0008.006",
"Sample ID":"CZ.0008.006_1",
"Factors":{"Sex":"2","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_115","RAW_FILE_NAME":"VT_170728_M021_116","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"2","bmi":"19.81405274"}
},
{
"Subject ID":"CZ.0109.005",
"Sample ID":"CZ.0109.005_1",
"Factors":{"Sex":"1","Smoking_status":"1"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_121","RAW_FILE_NAME":"VT_170728_M021_122","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"-","bmi":"26.25958475"}
},
{
"Subject ID":"CZ.0138.005",
"Sample ID":"CZ.0138.005_1",
"Factors":{"Sex":"2","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_127","RAW_FILE_NAME":"VT_170728_M021_128","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"1","bmi":"20.82999519"}
},
{
"Subject ID":"BEW.1022.001",
"Sample ID":"BEW.1022.001_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_133","RAW_FILE_NAME":"VT_170728_M021_134","Batch":"1","Sample_Class":"Study_QC_Sample","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"q3June2014_1c",
"Sample ID":"q3June2014_1c_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_139","RAW_FILE_NAME":"VT_170728_M021_140","Batch":"1","Sample_Class":"Pooled_Plasma","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"q3June2014_1d",
"Sample ID":"q3June2014_1d_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_145","RAW_FILE_NAME":"VT_170728_M021_146","Batch":"1","Sample_Class":"Pooled_Plasma","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"CZ.0153.006",
"Sample ID":"CZ.0153.006_1",
"Factors":{"Sex":"2","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_151","RAW_FILE_NAME":"VT_170728_M021_152","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"-","bmi":"18.81892431"}
},
{
"Subject ID":"CZ.0033.006",
"Sample ID":"CZ.0033.006_1",
"Factors":{"Sex":"1","Smoking_status":"1"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_157","RAW_FILE_NAME":"VT_170728_M021_158","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"-","bmi":"19.48696145"}
},
{
"Subject ID":"CZ.0159.002",
"Sample ID":"CZ.0159.002_1",
"Factors":{"Sex":"2","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_163","RAW_FILE_NAME":"VT_170728_M021_164","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"-","bmi":"18.59012493"}
},
{
"Subject ID":"BEW.1026.001",
"Sample ID":"BEW.1026.001_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_169","RAW_FILE_NAME":"VT_170728_M021_170","Batch":"1","Sample_Class":"Study_QC_Sample","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"CZ.0179.001",
"Sample ID":"CZ.0179.001_1",
"Factors":{"Sex":"2","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_175","RAW_FILE_NAME":"VT_170728_M021_176","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"-","bmi":"19.56295525"}
},
{
"Subject ID":"CZ.0150.005",
"Sample ID":"CZ.0150.005_1",
"Factors":{"Sex":"1","Smoking_status":"1"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_181","RAW_FILE_NAME":"VT_170728_M021_182","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"-","bmi":"20.76124567"}
},
{
"Subject ID":"CZ.0133.005",
"Sample ID":"CZ.0133.005_1",
"Factors":{"Sex":"2","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_187","RAW_FILE_NAME":"VT_170728_M021_188","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"2","bmi":"19.14672216"}
},
{
"Subject ID":"CZ.0177.002",
"Sample ID":"CZ.0177.002_1",
"Factors":{"Sex":"1","Smoking_status":"1"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_193","RAW_FILE_NAME":"VT_170728_M021_194","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"-","bmi":"19.59183673"}
},
{
"Subject ID":"CZ.0157.005",
"Sample ID":"CZ.0157.005_1",
"Factors":{"Sex":"2","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_199","RAW_FILE_NAME":"VT_170728_M021_200","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"-","bmi":"21.36752137"}
},
{
"Subject ID":"CZ.0012.004",
"Sample ID":"CZ.0012.004_1",
"Factors":{"Sex":"1","Smoking_status":"1"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_205","RAW_FILE_NAME":"VT_170728_M021_206","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"2","bmi":"18.71094925"}
},
{
"Subject ID":"BEW.1025.001",
"Sample ID":"BEW.1025.001_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_211","RAW_FILE_NAME":"VT_170728_M021_212","Batch":"1","Sample_Class":"Study_QC_Sample","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"CZ.0034.003",
"Sample ID":"CZ.0034.003_1",
"Factors":{"Sex":"1","Smoking_status":"1"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_217","RAW_FILE_NAME":"VT_170728_M021_218","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"-","bmi":"22.12973973"}
},
{
"Subject ID":"CZ.0160.004",
"Sample ID":"CZ.0160.004_1",
"Factors":{"Sex":"1","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_223","RAW_FILE_NAME":"VT_170728_M021_224","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"-","bmi":"23.24380165"}
},
{
"Subject ID":"BEW.1027.001",
"Sample ID":"BEW.1027.001_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_229","RAW_FILE_NAME":"VT_170728_M021_230","Batch":"1","Sample_Class":"Study_QC_Sample","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"CZ.0176.002",
"Sample ID":"CZ.0176.002_1",
"Factors":{"Sex":"2","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_235","RAW_FILE_NAME":"VT_170728_M021_236","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"-","bmi":"21.63114885"}
},
{
"Subject ID":"CZ.0065.006",
"Sample ID":"CZ.0065.006_1",
"Factors":{"Sex":"1","Smoking_status":"1"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_241","RAW_FILE_NAME":"VT_170728_M021_242","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"1","bmi":"21.88707637"}
},
{
"Subject ID":"CZ.0154.003",
"Sample ID":"CZ.0154.003_1",
"Factors":{"Sex":"2","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_247","RAW_FILE_NAME":"VT_170728_M021_248","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"-","bmi":"24.03460984"}
},
{
"Subject ID":"CZ.0073.001",
"Sample ID":"CZ.0073.001_1",
"Factors":{"Sex":"1","Smoking_status":"1"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_253","RAW_FILE_NAME":"VT_170728_M021_254","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"1","bmi":"18.00554017"}
},
{
"Subject ID":"BEW.1028.001",
"Sample ID":"BEW.1028.001_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_259","RAW_FILE_NAME":"VT_170728_M021_260","Batch":"1","Sample_Class":"Study_QC_Sample","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"CZ.0171.006",
"Sample ID":"CZ.0171.006_1",
"Factors":{"Sex":"2","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_265","RAW_FILE_NAME":"VT_170728_M021_266","Batch":"1","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"-","bmi":"17.96875"}
},
{
"Subject ID":"q3June2014_1e",
"Sample ID":"q3June2014_1e_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_271","RAW_FILE_NAME":"VT_170728_M021_272","Batch":"1","Sample_Class":"Pooled_Plasma","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"q3June2014_1f",
"Sample ID":"q3June2014_1f_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170728_M021_277","RAW_FILE_NAME":"VT_170728_M021_278","Batch":"1","Sample_Class":"Pooled_Plasma","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"q3June2014_2a",
"Sample ID":"q3June2014_2a_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_001","RAW_FILE_NAME":"VT_170729_M021_002","Batch":"2","Sample_Class":"Pooled_Plasma","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"q3June2014_2b",
"Sample ID":"q3June2014_2b_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_007","RAW_FILE_NAME":"VT_170729_M021_008","Batch":"2","Sample_Class":"Pooled_Plasma","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"CZ.0132.005",
"Sample ID":"CZ.0132.005_1",
"Factors":{"Sex":"2","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_013","RAW_FILE_NAME":"VT_170729_M021_014","Batch":"2","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"2","bmi":"24.31412397"}
},
{
"Subject ID":"CZ.0075.003",
"Sample ID":"CZ.0075.003_1",
"Factors":{"Sex":"2","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_019","RAW_FILE_NAME":"VT_170729_M021_020","Batch":"2","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"1","bmi":"17.99307958"}
},
{
"Subject ID":"CZ.0037.001",
"Sample ID":"CZ.0037.001_1",
"Factors":{"Sex":"1","Smoking_status":"1"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_025","RAW_FILE_NAME":"VT_170729_M021_026","Batch":"2","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"-","bmi":"21.79930796"}
},
{
"Subject ID":"CZ.0006.004",
"Sample ID":"CZ.0006.004_1",
"Factors":{"Sex":"2","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_031","RAW_FILE_NAME":"VT_170729_M021_032","Batch":"2","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"1","bmi":"20.42941836"}
},
{
"Subject ID":"CZ.0013.001",
"Sample ID":"CZ.0013.001_1",
"Factors":{"Sex":"1","Smoking_status":"1"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_037","RAW_FILE_NAME":"VT_170729_M021_038","Batch":"2","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"2","bmi":"19.67516685"}
},
{
"Subject ID":"BEW.1029.001",
"Sample ID":"BEW.1029.001_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_043","RAW_FILE_NAME":"VT_170729_M021_044","Batch":"2","Sample_Class":"Study_QC_Sample","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"CZ.0038.006",
"Sample ID":"CZ.0038.006_1",
"Factors":{"Sex":"1","Smoking_status":"1"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_049","RAW_FILE_NAME":"VT_170729_M021_050","Batch":"2","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"-","bmi":"18.04270106"}
},
{
"Subject ID":"CZ.0010.003",
"Sample ID":"CZ.0010.003_1",
"Factors":{"Sex":"2","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_055","RAW_FILE_NAME":"VT_170729_M021_056","Batch":"2","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"2","bmi":"33.69493754"}
},
{
"Subject ID":"CZ.0100.002",
"Sample ID":"CZ.0100.002_1",
"Factors":{"Sex":"1","Smoking_status":"1"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_061","RAW_FILE_NAME":"VT_170729_M021_062","Batch":"2","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"-","bmi":"19.71332153"}
},
{
"Subject ID":"CZ.0141.006",
"Sample ID":"CZ.0141.006_1",
"Factors":{"Sex":"1","Smoking_status":"1"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_067","RAW_FILE_NAME":"VT_170729_M021_068","Batch":"2","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"1","bmi":"19.59183673"}
},
{
"Subject ID":"BEW.1032.001",
"Sample ID":"BEW.1032.001_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_073","RAW_FILE_NAME":"VT_170729_M021_074","Batch":"2","Sample_Class":"Study_QC_Sample","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"CZ.0074.006",
"Sample ID":"CZ.0074.006_1",
"Factors":{"Sex":"1","Smoking_status":"1"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_079","RAW_FILE_NAME":"VT_170729_M021_080","Batch":"2","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"1","bmi":"20.2812331"}
},
{
"Subject ID":"CZ.0135.004",
"Sample ID":"CZ.0135.004_1",
"Factors":{"Sex":"2","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_085","RAW_FILE_NAME":"VT_170729_M021_086","Batch":"2","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"2","bmi":"19.22768787"}
},
{
"Subject ID":"CZ.0039.004",
"Sample ID":"CZ.0039.004_1",
"Factors":{"Sex":"1","Smoking_status":"1"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_091","RAW_FILE_NAME":"VT_170729_M021_092","Batch":"2","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"-","bmi":"21.46193662"}
},
{
"Subject ID":"CZ.0131.006",
"Sample ID":"CZ.0131.006_1",
"Factors":{"Sex":"2","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_097","RAW_FILE_NAME":"VT_170729_M021_098","Batch":"2","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"2","bmi":"20.42941836"}
},
{
"Subject ID":"BEW.1030.001",
"Sample ID":"BEW.1030.001_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_103","RAW_FILE_NAME":"VT_170729_M021_104","Batch":"2","Sample_Class":"Study_QC_Sample","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"CZ.0113.003",
"Sample ID":"CZ.0113.003_1",
"Factors":{"Sex":"1","Smoking_status":"1"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_109","RAW_FILE_NAME":"VT_170729_M021_110","Batch":"2","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"-","bmi":"19.49317739"}
},
{
"Subject ID":"CZ.0076.006",
"Sample ID":"CZ.0076.006_1",
"Factors":{"Sex":"1","Smoking_status":"1"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_115","RAW_FILE_NAME":"VT_170729_M021_116","Batch":"2","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"1","bmi":"20.2020202"}
},
{
"Subject ID":"CZ.0142.006",
"Sample ID":"CZ.0142.006_1",
"Factors":{"Sex":"1","Smoking_status":"1"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_121","RAW_FILE_NAME":"VT_170729_M021_122","Batch":"2","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"2","bmi":"25.64891762"}
},
{
"Subject ID":"BEW.1031.001",
"Sample ID":"BEW.1031.001_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_127","RAW_FILE_NAME":"VT_170729_M021_128","Batch":"2","Sample_Class":"Study_QC_Sample","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"q3June2014_2c",
"Sample ID":"q3June2014_2c_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_133","RAW_FILE_NAME":"VT_170729_M021_134","Batch":"2","Sample_Class":"Pooled_Plasma","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"q3June2014_2d",
"Sample ID":"q3June2014_2d_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_139","RAW_FILE_NAME":"VT_170729_M021_140","Batch":"2","Sample_Class":"Pooled_Plasma","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"CZ.0137.003",
"Sample ID":"CZ.0137.003_1",
"Factors":{"Sex":"2","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_145","RAW_FILE_NAME":"VT_170729_M021_146","Batch":"2","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"1","bmi":"22.03856749"}
},
{
"Subject ID":"CZ.0136.005",
"Sample ID":"CZ.0136.005_1",
"Factors":{"Sex":"2","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_151","RAW_FILE_NAME":"VT_170729_M021_152","Batch":"2","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"2","bmi":"20.2020202"}
},
{
"Subject ID":"BEW.1035.001",
"Sample ID":"BEW.1035.001_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_157","RAW_FILE_NAME":"VT_170729_M021_158","Batch":"2","Sample_Class":"Study_QC_Sample","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"CZ.0068.005",
"Sample ID":"CZ.0068.005_1",
"Factors":{"Sex":"1","Smoking_status":"1"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_163","RAW_FILE_NAME":"VT_170729_M021_164","Batch":"2","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"1","bmi":"18.16620425"}
},
{
"Subject ID":"CZ.0143.005",
"Sample ID":"CZ.0143.005_1",
"Factors":{"Sex":"1","Smoking_status":"1"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_169","RAW_FILE_NAME":"VT_170729_M021_170","Batch":"2","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"1","bmi":"19.53125"}
},
{
"Subject ID":"CZ.0041.003",
"Sample ID":"CZ.0041.003_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_175","RAW_FILE_NAME":"VT_170729_M021_176","Batch":"2","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"CZ.0178.006",
"Sample ID":"CZ.0178.006_1",
"Factors":{"Sex":"2","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_181","RAW_FILE_NAME":"VT_170729_M021_182","Batch":"2","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"-","bmi":"18.42653421"}
},
{
"Subject ID":"CZ.0069.006",
"Sample ID":"CZ.0069.006_1",
"Factors":{"Sex":"1","Smoking_status":"1"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_187","RAW_FILE_NAME":"VT_170729_M021_188","Batch":"2","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"1","bmi":"20.90419501"}
},
{
"Subject ID":"BEW.1036.001",
"Sample ID":"BEW.1036.001_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_193","RAW_FILE_NAME":"VT_170729_M021_194","Batch":"2","Sample_Class":"Study_QC_Sample","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"CZ.0165.006",
"Sample ID":"CZ.0165.006_1",
"Factors":{"Sex":"2","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_199","RAW_FILE_NAME":"VT_170729_M021_200","Batch":"2","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"-","bmi":"24.77679525"}
},
{
"Subject ID":"CZ.0023.001",
"Sample ID":"CZ.0023.001_1",
"Factors":{"Sex":"1","Smoking_status":"1"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_205","RAW_FILE_NAME":"VT_170729_M021_206","Batch":"2","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"-","bmi":"20.30741221"}
},
{
"Subject ID":"CZ.0064.250",
"Sample ID":"CZ.0064.250_1",
"Factors":{"Sex":"1","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_211","RAW_FILE_NAME":"VT_170729_M021_212","Batch":"2","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"1","bmi":"20.24489796"}
},
{
"Subject ID":"BEW.1033.001",
"Sample ID":"BEW.1033.001_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_217","RAW_FILE_NAME":"VT_170729_M021_218","Batch":"2","Sample_Class":"Study_QC_Sample","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"CZ.0172.001",
"Sample ID":"CZ.0172.001_1",
"Factors":{"Sex":"2","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_223","RAW_FILE_NAME":"VT_170729_M021_224","Batch":"2","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"-","bmi":"20.70081674"}
},
{
"Subject ID":"BEW.1034.001",
"Sample ID":"BEW.1034.001_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_229","RAW_FILE_NAME":"VT_170729_M021_230","Batch":"2","Sample_Class":"Study_QC_Sample","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"CZ.0180.002",
"Sample ID":"CZ.0180.002_1",
"Factors":{"Sex":"1","Smoking_status":"2"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_235","RAW_FILE_NAME":"VT_170729_M021_236","Batch":"2","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"-","bmi":"22.64737696"}
},
{
"Subject ID":"CZ.0072.004",
"Sample ID":"CZ.0072.004_1",
"Factors":{"Sex":"1","Smoking_status":"1"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_241","RAW_FILE_NAME":"VT_170729_M021_242","Batch":"2","Sample_Class":"Study_Sample","Benzene_Exposure_Category":"1","bmi":"19.71332153"}
},
{
"Subject ID":"q3June2014_2e",
"Sample ID":"q3June2014_2e_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_247","RAW_FILE_NAME":"VT_170729_M021_248","Batch":"2","Sample_Class":"Pooled_Plasma","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"q3June2014_2f",
"Sample ID":"q3June2014_2f_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_253","RAW_FILE_NAME":"VT_170729_M021_254","Batch":"2","Sample_Class":"Pooled_Plasma","Benzene_Exposure_Category":"NA","bmi":"NA"}
},
{
"Subject ID":"nist2",
"Sample ID":"nist2_1",
"Factors":{"Sex":"NA","Smoking_status":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"VT_170729_M021_259","RAW_FILE_NAME":"VT_170729_M021_260","Batch":"2","Sample_Class":"NIST1950","Benzene_Exposure_Category":"NA","bmi":"NA"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Identification of factories and worker enrollment are described in detail elsewhere. [14] Study subjects were enrolled in the Fall of 1992 in Shanghai, China and evaluated at the Shanghai Hygiene and Anti-Epidemic Institute. The study protocol was explained to all potential participants, and informed consent was obtained using Institutional Review Board-approved procedures. Data collected included age, gender, tobacco use, alcohol consumption, medical history, and an occupational work history. Prior to the clinical visit, study subjects were asked to refrain from eating solid foods after dinner the night before and the morning of the clinical phase of the study. The following morning, a 27 mL sample of blood was obtained by venous phlebotomy. Plasma samples were then frozen at -80°C, shipped to the NCI on dry ice, and stored continuously at -80°C until analysis.","SAMPLE_TYPE":"Blood (plasma)","STORAGE_CONDITIONS":"-80℃","ADDITIVES":"EDTA"},

"TREATMENT":{"TREATMENT_SUMMARY":"Details of personal benzene exposure assessment have been reported previously. [14] In brief, individual exposure was monitored by organic vapor passive dosimetry badges (3M no. 3500. St.Paul. Minnesota), which were worn by each worker for a full shift on 5 separate days for a 1–2 week period prior to blood collection. Badges were analyzed by gas chromatography (GC) with flame ionization detection for benzene, toluene, and xylene. Average exposure was calculated for each compound as the geometric mean of the five air measurements. In this study, we focus on control workers with no benzene exposure, lower (relative) exposures (<20ppm) and high exposure (>20ppm) Due to benzene levels exceeding the current OSHA time-weighted exposure limit of 1 ppma for all exposed workers, the median exposure of 20 ppm was used to classify low- and high-exposed workers to identify exposure-associated metabolic changes. For each m/z feature, peak intensity was log2 transformed to test for association with benzene across the categories of exposure, which included controls, low exposed (<20 ppma) and high exposed (≥20 ppma), defined as a continuous variable (control=0; < 20 ppma= 1; ≥20 ppma= 2)"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Samples are prepared for metabolomics analysis using established methods (Johnson et al. (2010). Analyst; Go et al. (2015). Tox Sci). Prior to analysis, plasma aliquots were removed from storage at -80°C and thawed on ice. Each cryotube is then vortexed briefly to ensure homogeneity, and 50 μL transferred to a clean microfuge tube. Immediately after, the plasma is treated with 100 μL of ice-cold LC-MS grade acetonitrile (Sigma Aldrich) containing 2.5 μL of internal standard solution with eight stable isotopic chemicals selected to cover a range of chemical properties. Following addition of acetonitrile, plasma is then equilibrated for 30 min on ice, upon which precipitated proteins are removed by centrifuge (16.1 ×g at 4°C for 10 min). The resulting supernatant (100 μL) is removed, added to a low volume autosampler vial and maintained at 4°C until analysis (<22 h).","SAMPLEPREP_PROTOCOL_ID":"EmoryUniversity_HRM_SP_082016_01.pdf","SAMPLEPREP_PROTOCOL_FILENAME":"EmoryUniversity_HRM_SP_082016_01.pdf","EXTRACTION_METHOD":"2:1 addition of acetonitrile","SAMPLE_SPIKING":"[13C6]-D-glucose, [15N,13C5]-L-methionine, [13C5]-L-glutamic acid, [15N]-L-tyrosine, [3,3-13C2]-cystine, [trimethyl-13C3]-caffeine, [U-13C5, U-15N2]-L-glutamine, [15N]-indole"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"C18–negative chromatography method summary The C18 column is operated parallel to the HILIC column for simultaneous analytical separation and column flushing through the use of a dual head HPLC pump equipped with 10-port and 6-port switching valves. During operation of the C18 method, the MS is operated in negative ion mode and 10 μL of sample is injected onto the C18 column while the HILIC column is flushing with wash solution. Flow rate is maintained at 0.4 mL/min until 1.5 min, increased to 0.5 mL/min at 2 min and held for 3 min. Solvent A is 100% LC-MS grade water, solvent B is 100% LC-MS grade acetonitrile and solvent C is 10mM ammonium acetate in LC-MS grade water. Initial mobile phase conditions are 60% A, 35% B, 5% C hold for 0.5 min, with linear gradient to 0% A, 95% B, 5% C at 1.5 min, hold for 3.5 min, resulting in a total analytical run time of 5 min. During the flushing phase (HILIC analytical separation), the C18 column is equilibrated with a wash solution of 0% A, 95% B, 5% C until 2.5 min, followed by an equilibration solution of 60% A, 35% B, 5% C for 2.5 min.","CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Thermo Dionex Ultimate 3000","COLUMN_NAME":"Higgins endcapped C18 (50 x 2.1mm, 3μm)","METHODS_FILENAME":"EmoryUniversity_HRM-QEHF_DC5min_092017_v1.pdf"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","LABORATORY_NAME":"Clinical Biomarkers Laboratory, Emory University","OPERATOR_NAME":"Vilinh Tran","ANALYSIS_PROTOCOL_FILE":"EmoryUniversity_HRM_QEHF-MS_092017_v1.pdf"},

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive HF hybrid Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"The mass spectrometer was operated at a resolution of 120,000. Source tune settings were optimized using a standard mixture for both positive and negative mode, resulting in capillary temperature, vaporizer temperature, sheath gas, auxiliary gas, sweep gas and S-Lens RF level settings of 250°C, 150°C, 45 (arbitrary units), 5 (arbitrary units), 1 (arbitrary units) and 55, respectively. Negative mode ESI was operated at -4 kV. High-resolution detection of m/z features was accomplished by maximum injection time of 100 milliseconds and AGC target of 1x106. During untargeted data acquisition, no exclusion or inclusion masses were selected, and data was acquired in MS1 mode only over the scan range of 85-1250 m/z. Following instrumental analysis of all study and quality control (QC) samples, which included NIST SRM 1950 and pooled human plasma, instrument files were converted to .mzXML format and m/z features were extracted and aligned at multiple parameter settings using apLCMS. [2] The resulting feature tables were then merged with xMSanalyzer [3], which systemically evaluates sample profile quality, feature detection and technical reliability for optimal peak selection. Only features exhibiting a median triplicate coefficient of variation ≤ 100% and detected in greater than 25% of the study samples were retained. The resulting feature table was then batch corrected using ComBat [4] and triplicate injections averaged prior to analysis.","CAPILLARY_TEMPERATURE":"250","DRY_GAS_FLOW":"45","DRY_GAS_TEMP":"150","ION_SOURCE_TEMPERATURE":"150","MS_RESULTS_FILE":"ST001918_AN003117_Results.txt UNITS:Peak area Has m/z:Yes Has RT:Yes RT units:Seconds"}

}