{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001408","ANALYSIS_ID":"AN002352","VERSION":"1","CREATED_ON":"June 26, 2020, 2:56 pm"},

"PROJECT":{"PROJECT_TITLE":"AS Biomarker Project","PROJECT_TYPE":"Biomarker","PROJECT_SUMMARY":"Metabolomic profiling of baseline plasmas from a longitudinal prospective cohort of 491 active surveillance (AS) participants with the objective of identifying metabolic fingerprints that predict Gleason grade progression.","INSTITUTE":"University of Texas MD Anderson Cancer Center","DEPARTMENT":"Department of Clinical Cancer Prevention","LAST_NAME":"Vykoukal","FIRST_NAME":"Jody","ADDRESS":"1515 Holcombe Boulevard, Houston, Texas, 77030, USA","EMAIL":"jody@mdanderson.org","PHONE":"8327243044"},

"STUDY":{"STUDY_TITLE":"Metabolomic profiling of baseline plasmas from a longitudinal prospective cohort of 491 active surveillance (AS) participants","STUDY_TYPE":"Biomarker study","STUDY_SUMMARY":"Untargeted metabolomics analyses were performed on clinically matched baseline plasma samples (n = 16 per group) prospectively collected from patients with clinically low-risk early stage prostate cancer undergoing AS who exhibited early disease progression (DP) (defined as upgrading of Gleason score (GS) and/or increased tumor volume on surveillance biopsy within 18 months after start of AS) or indolent disease (no progression for five or more years after start of AS) as well as 459 baseline plasma samples prospectively collected from patients with early-stage prostate cancer undergoing AS.","INSTITUTE":"University of Texas MD Anderson Cancer Center","DEPARTMENT":"Department of Clinical Cancer Prevention","LAST_NAME":"Vykoukal","FIRST_NAME":"Jody","ADDRESS":"6767 Bertner Ave, Houston, TX 77030","EMAIL":"jvykouka@mdanderson.org","PHONE":"713-834-6095"},

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},
{
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"Factors":{"AS participant":"AS participant"},
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{
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"Factors":{"AS participant":"AS participant"},
"Additional sample data":{"RAW_FILE_NAME":"P_CA_PL26_B1_010_43977.raw"}
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{
"Subject ID":"-",
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"Factors":{"AS participant":"AS participant"},
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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},
{
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},
{
"Subject ID":"-",
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"Factors":{"AS participant":"AS participant"},
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{
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{
"Subject ID":"-",
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"Additional sample data":{"RAW_FILE_NAME":"P_CA_PL26_B1_066_54885.raw"}
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{
"Subject ID":"-",
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"Factors":{"AS participant":"AS participant"},
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},
{
"Subject ID":"-",
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"Factors":{"AS participant":"AS participant"},
"Additional sample data":{"RAW_FILE_NAME":"P_CA_PL26_B1_074_52086R.raw"}
},
{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
"Sample ID":"PL26_HA_46011",
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"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL26_B1_005_46011.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PL26_HA_55936",
"Factors":{"AS participant":"AS participant"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL26_B1_007_55936.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PL26_HA_43977",
"Factors":{"AS participant":"AS participant"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL26_B1_009_43977.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PL26_HA_52902",
"Factors":{"AS participant":"AS participant"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL26_B1_011_52902.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PL26_HA_43277",
"Factors":{"AS participant":"AS participant"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL26_B1_013_43277.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PL26_HA_55070",
"Factors":{"AS participant":"AS participant"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL26_B1_017_55070.raw"}
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{
"Subject ID":"-",
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{
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"Factors":{"AS participant":"AS participant"},
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{
"Subject ID":"-",
"Sample ID":"PL26_HA_51166",
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"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL26_B1_023_51166.raw"}
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{
"Subject ID":"-",
"Sample ID":"PL26_HA_52674",
"Factors":{"AS participant":"AS participant"},
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"Subject ID":"-",
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{
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"Factors":{"AS participant":"AS participant"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL26_B1_035_47473.raw"}
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{
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"Sample ID":"PL26_HA_51894",
"Factors":{"AS participant":"AS participant"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL26_B1_037_51894.raw"}
},
{
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"Sample ID":"PL26_HA_52610",
"Factors":{"AS participant":"AS participant"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL26_B1_041_52610.raw"}
},
{
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"Sample ID":"PL26_HA_44681",
"Factors":{"AS participant":"AS participant"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL26_B1_043_44681.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PL26_HA_51430",
"Factors":{"AS participant":"AS participant"},
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},
{
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"Sample ID":"PL26_HA_43779",
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"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL26_B1_047_43779.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PL26_HA_53922",
"Factors":{"AS participant":"AS participant"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL26_B1_049_53922.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PL26_HA_49052",
"Factors":{"AS participant":"AS participant"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL26_B1_053_49052.raw"}
},
{
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"Factors":{"AS participant":"AS participant"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL26_B1_055_53555.raw"}
},
{
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"Sample ID":"PL26_HA_39767",
"Factors":{"AS participant":"AS participant"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL26_B1_057_39767.raw"}
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{
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"Factors":{"AS participant":"AS participant"},
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"Subject ID":"-",
"Sample ID":"PL26_HA_48762",
"Factors":{"AS participant":"AS participant"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL26_B1_061_48762.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PL26_HA_53570",
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"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL26_B1_063_53570.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PL26_HA_54885",
"Factors":{"AS participant":"AS participant"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL26_B1_065_54885.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PL26_HA_46568",
"Factors":{"AS participant":"AS participant"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL26_B1_067_46568.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PL26_HA_52086R",
"Factors":{"AS participant":"AS participant"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL26_B1_073_52086R.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PL26_HA_46328R",
"Factors":{"AS participant":"AS participant"},
"Additional sample data":{"RAW_FILE_NAME":"P_HA_PL26_B1_075_46328R.raw"}
},
{
"Subject ID":"-",
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],
"COLLECTION":{"COLLECTION_SUMMARY":"Patients in this prospective clinical cohort included men diagnosed with localized prostate cancer and enrolled on an AS trial protocol between February 2006 and February 2014 (n=825). Of these, 616 patients had at least 1 year follow-up and 491 patients had baseline plasma samples, enabling inclusion in the study. The surveillance protocol was conducted by a multidisciplinary team of urologists, radiation oncologists and medical oncologists, was approved by the Institutional Review Board, and is registered on clinicaltrials.gov (NCT00490763). EDTA was used in all plasma collections and all specimens underwent a similar number of freeze/thaw cycles prior to obtaining metabolomics data. Sample ages varied, as the study began accrual in 2006 and continued over a ten year time period. Plasma was not obtained from fasted individuals.","SAMPLE_TYPE":"Blood (plasma)"},

"TREATMENT":{"TREATMENT_SUMMARY":"N/A"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Plasma metabolites were extracted from pre-aliquoted EDTA plasma (10 µL) with 30µL of LCMS grade methanol (ThermoFisher) in a 96-well microplate (Eppendorf). Plates were heat sealed, vortexed for 5 min at 750 rpm, and centrifuged at 2000 × g for 10 minutes at room temperature. The supernatant (10 µL) was carefully transferred to a 96-well plate, leaving behind the precipitated protein. The supernatant was further diluted with 10 µL of 100 mM ammonium formate, pH3. For Hydrophilic Interaction Liquid Chromatography (HILIC) analysis, the samples were diluted with 60 µL LCMS grade acetonitrile (ThermoFisher), whereas samples for C18 analysis were diluted with 60 µL water (GenPure ultrapure water system, Thermofisher). Each sample solution was transferred to 384-well microplate (Eppendorf) for LCMS analysis. For lipidomics, Pre-aliquoted EDTA plasma samples (10 µL) were extracted with 30µL of LCMS grade 2-propanol (ThermoFisher) in a 96-well microplate (Eppendorf). Plates were heat sealed, vortexed for 5min at 750 rpm, and centrifuged at 2000 x g for 10 minutes at room temperature. The supernatant (10µL) was carefully transferred to a 96-well plate, leaving behind the precipitated protein. The supernatant was further diluted with 90µL of 1:3:2 100mM ammonium formate, pH3 (Fischer Scientific): acetonitrile: 2-propanol and transferred to a 384-well microplate (Eppendorf) for lipids analysis using LCMS."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Chromatographic separation was performed using HILIC (Acquity™ UPLC BEH amide, 100 Å, 1.7 µm 2.1× 100mm, Waters Corporation, Milford, U.S.A). Quaternary solvent system mobile phases were (A) 0.1% formic acid in water, (B) 0.1% formic acid in acetonitrile and (D) 100mM ammonium formate, pH 3. For HILIC separation, a starting gradient of 95% B and 5% D was increase linearly to 70% A, 25% B and 5% D over a 5min period at 0.4mL/min flow rate, followed by 1 min isocratic gradient at 100 % A at 0.4mL/min flow rate.Waters Acquity™ UPLC system with 2D column regeneration configuration","CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Waters Acquity UPLC","COLUMN_NAME":"Waters Acquity UPLC BEH amide, (100 Ã…, 1.7 µm 2.1× 100mm)"},

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

"MS":{"INSTRUMENT_NAME":"Waters Xevo G2-XS","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"ESI","ION_MODE":"POSITIVE","MS_COMMENTS":"Mass spectrometry data was acquired using ‘sensitivity’ mode in positive and negative electrospray ionization mode within 50-1200 Da range. For the electrospray acquisition, the capillary voltage was set at 1.5 kV (positive), 3.0kV (negative), sample cone voltage 30V, source temperature at 120° C, cone gas flow 50 L/h and desolvation gas flow rate of 800 L/h with scan time of 0.5 sec in continuum mode. Leucine Enkephalin; 556.2771 Da (positive) and 554.2615 Da (negative) was used for lockspray correction and scans were performed at 0.5 min. The injection volume for each sample was 3µL, unless otherwise specified. The acquisition was carried out with instrument auto gain control to optimize instrument sensitivity over the samples acquisition time. LC-MS and LC-MSe data were processed using Progenesis QI (Nonlinear, Waters) and values were reported as area units.","MS_RESULTS_FILE":"ST001408_AN002352_Results.txt UNITS:normalized ion abundance Has m/z:Yes Has RT:Yes RT units:Minutes"}

}