{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002711","ANALYSIS_ID":"AN004394","VERSION":"1","CREATED_ON":"May 22, 2023, 12:35 pm"},

"PROJECT":{"PROJECT_TITLE":"Metabolomic analysis of maternal mid-gestation plasma and cord blood","PROJECT_SUMMARY":"Metabolomic analysis of maternal mid-gestation plasma and cord blood reveals evidence in autism spectrum disorder of inflammation, disruption of membrane integrity, and impaired neurotransmission and neurotoxicity. The discovery of prenatal and neonatal molecular biomarkers has the potential to yield insights into autism spectrum disorder (ASD) and facilitate early diagnosis. We characterized metabolomic profiles in ASD using plasma samples collected in the Norwegian Autism Birth Cohort from mothers at weeks 17-21 gestation (maternal mid-gestation, MMG, n=408) and from children on the day of birth (cord blood, CB, n=418). We analyzed associations using sex-stratified adjusted logistic regression models with Bayesian analyses. Chemical enrichment analyses (ChemRICH) were performed to determine altered chemical clusters. We also employed machine learning algorithms to assess the utility of metabolomics as ASD biomarkers. We identified ASD associations with a variety of chemical compounds including arachidonic acid, glutamate, and glutamine, and metabolite clusters including hydroxy eicospentaenoic acids, phosphatidylcholines, and ceramides in MMG and CB plasma that are consistent with inflammation, disruption of membrane integrity, and impaired neurotransmission and neurotoxicity. Girls with ASD have disruption of ether/non-ether phospholipid balance in the MMG plasma that is similar to that found in other neurodevelopmental disorders. ASD boys in the CB analyses had the highest number of dysregulated chemical clusters. Machine learning classifiers distinguished ASD cases from controls with AUC values ranging from 0.710 to 0.853. Predictive performance was better in CB analyses than in MMG. These findings may provide new insights into the sex-specific differences in ASD and have implications for discovery of biomarkers that may enable early diagnosis and intervention.","INSTITUTE":"Columbia University","DEPARTMENT":"Center for Infection and Immunity","LABORATORY":"Center for Infection and Immunity","LAST_NAME":"Lipkin","FIRST_NAME":"W. Ian","ADDRESS":"722 W. 168th St., 17th Floor, New York, NY, 10032","EMAIL":"wil2001@cumc.columbia.edu","PHONE":"(212) 342-9033"},

"STUDY":{"STUDY_TITLE":"Metabolomic analysis of maternal mid-gestation plasma and cord blood: biogenic amines","STUDY_SUMMARY":"Metabolomic analysis of maternal mid-gestation plasma and cord blood reveals evidence in autism spectrum disorder of inflammation, disruption of membrane integrity, and impaired neurotransmission and neurotoxicity. The discovery of prenatal and neonatal molecular biomarkers has the potential to yield insights into autism spectrum disorder (ASD) and facilitate early diagnosis. We characterized metabolomic profiles in ASD using plasma samples collected in the Norwegian Autism Birth Cohort from mothers at weeks 17-21 gestation (maternal mid-gestation, MMG, n=408) and from children on the day of birth (cord blood, CB, n=418). We analyzed associations using sex-stratified adjusted logistic regression models with Bayesian analyses. Chemical enrichment analyses (ChemRICH) were performed to determine altered chemical clusters. We also employed machine learning algorithms to assess the utility of metabolomics as ASD biomarkers. We identified ASD associations with a variety of chemical compounds including arachidonic acid, glutamate, and glutamine, and metabolite clusters including hydroxy eicospentaenoic acids, phosphatidylcholines, and ceramides in MMG and CB plasma that are consistent with inflammation, disruption of membrane integrity, and impaired neurotransmission and neurotoxicity. Girls with ASD have disruption of ether/non-ether phospholipid balance in the MMG plasma that is similar to that found in other neurodevelopmental disorders. ASD boys in the CB analyses had the highest number of dysregulated chemical clusters. Machine learning classifiers distinguished ASD cases from controls with AUC values ranging from 0.710 to 0.853. Predictive performance was better in CB analyses than in MMG. These findings may provide new insights into the sex-specific differences in ASD and have implications for discovery of biomarkers that may enable early diagnosis and intervention.","INSTITUTE":"Columbia University","DEPARTMENT":"Center for Infection and Immunity","LABORATORY":"Center for Infection and Immunity","LAST_NAME":"Lipkin","FIRST_NAME":"W. Ian","ADDRESS":"722 W. 168th St., 17th Floor, New York, NY, 10032","EMAIL":"wil2001@cumc.columbia.edu","PHONE":"(212) 342-9033"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"CB-1_ABC-21971",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin199_MX467535_posHILIC_CB-1_ABC-21971_199.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-2_ABC-8613",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin200_MX467535_posHILIC_CB-2_ABC-8613_200.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-3_ABC-21955",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin201_MX467535_posHILIC_CB-3_ABC-21955_201.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-4_ABC-9530",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin202_MX467535_posHILIC_CB-4_ABC-9530_202.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-5_ABC-21760",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin203_MX467535_posHILIC_CB-5_ABC-21760_203.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-6_ABC-21061",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin204_MX467535_posHILIC_CB-6_ABC-21061_204.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-7_ABC-2298",
"Factors":{"Sex":"Female","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin205_MX467535_posHILIC_CB-7_ABC-2298_205.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-8_ABC-5939",
"Factors":{"Sex":"Female","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin206_MX467535_posHILIC_CB-8_ABC-5939_206.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-9_ABC-5417",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
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{
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"Sample ID":"CB-10_ABC-17433",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
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{
"Subject ID":"-",
"Sample ID":"CB-11_ABC-4455",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin209_MX467535_posHILIC_CB-11_ABC-4455_209.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-12_ABC-19702",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin210_MX467535_posHILIC_CB-12_ABC-19702_210.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-13_ABC-19420",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin211_MX467535_posHILIC_CB-13_ABC-19420_211.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-14_ABC-16508",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin212_MX467535_posHILIC_CB-14_ABC-16508_212.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-15_ABC-21379",
"Factors":{"Sex":"Female","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin213_MX467535_posHILIC_CB-15_ABC-21379_213.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-16_ABC-12118",
"Factors":{"Sex":"Female","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin214_MX467535_posHILIC_CB-16_ABC-12118_214.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-17_ABC-17417",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin215_MX467535_posHILIC_CB-17_ABC-17417_215.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-18_ABC-3061",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin216_MX467535_posHILIC_CB-18_ABC-3061_216.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-19_ABC-2137",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin217_MX467535_posHILIC_CB-19_ABC-2137_217.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-20_ABC-11198",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin218_MX467535_posHILIC_CB-20_ABC-11198_218.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-21_ABC-19504",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin219_MX467535_posHILIC_CB-21_ABC-19504_219.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-22_ABC-16955",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin220_MX467535_posHILIC_CB-22_ABC-16955_220.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-23_ABC-18908",
"Factors":{"Sex":"Female","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin221_MX467535_posHILIC_CB-23_ABC-18908_221.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-24_ABC-4103",
"Factors":{"Sex":"Female","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin222_MX467535_posHILIC_CB-24_ABC-4103_222.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-25_ABC-8324",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin223_MX467535_posHILIC_CB-25_ABC-8324_223.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-26_ABC-19165",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin224_MX467535_posHILIC_CB-26_ABC-19165_224.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-27_ABC-12288",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin225_MX467535_posHILIC_CB-27_ABC-12288_225.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-28_ABC-16729",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin226_MX467535_posHILIC_CB-28_ABC-16729_226.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-29_ABC-17327",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin227_MX467535_posHILIC_CB-29_ABC-17327_227.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-30_ABC-8100",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin228_MX467535_posHILIC_CB-30_ABC-8100_228.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-31_ABC-6370",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin229_MX467535_posHILIC_CB-31_ABC-6370_229.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-32_ABC-3185",
"Factors":{"Sex":"Female","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin230_MX467535_posHILIC_CB-32_ABC-3185_230.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-33_ABC-11049",
"Factors":{"Sex":"Female","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin231_MX467535_posHILIC_CB-33_ABC-11049_231.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-34_ABC-17970",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin232_MX467535_posHILIC_CB-34_ABC-17970_232.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-35_ABC-19726",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin233_MX467535_posHILIC_CB-35_ABC-19726_233.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-36_ABC-21552",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin234_MX467535_posHILIC_CB-36_ABC-21552_234.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-37_ABC-10317",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin235_MX467535_posHILIC_CB-37_ABC-10317_235.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-38_ABC-21713",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin236_MX467535_posHILIC_CB-38_ABC-21713_236.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-39_ABC-7187",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin237_MX467535_posHILIC_CB-39_ABC-7187_237.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-40_ABC-19202",
"Factors":{"Sex":"Female","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin238_MX467535_posHILIC_CB-40_ABC-19202_238.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-41_ABC-17343",
"Factors":{"Sex":"Female","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin239_MX467535_posHILIC_CB-41_ABC-17343_239.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-42_ABC-5291",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin240_MX467535_posHILIC_CB-42_ABC-5291_240.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-43_ABC-11440",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
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"Sample ID":"CB-44_ABC-2567",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
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"Subject ID":"-",
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"Subject ID":"-",
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{
"Subject ID":"-",
"Sample ID":"CB-73_ABC-6633",
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{
"Subject ID":"-",
"Sample ID":"CB-74_ABC-19756",
"Factors":{"Sex":"Female","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin272_MX467535_posHILIC_CB-74_ABC-19756_272.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-75_ABC-16616",
"Factors":{"Sex":"Female","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin273_MX467535_posHILIC_CB-75_ABC-16616_273.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-76_ABC-7959",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin274_MX467535_posHILIC_CB-76_ABC-7959_274.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-77_ABC-19639",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin275_MX467535_posHILIC_CB-77_ABC-19639_275.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-78_ABC-7254",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin276_MX467535_posHILIC_CB-78_ABC-7254_276.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-79_ABC-18887",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin277_MX467535_posHILIC_CB-79_ABC-18887_277.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-80_ABC-10074",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin278_MX467535_posHILIC_CB-80_ABC-10074_278.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-81_ABC-19464",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin279_MX467535_posHILIC_CB-81_ABC-19464_279.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-82_ABC-9941",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin280_MX467535_posHILIC_CB-82_ABC-9941_280.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-83_ABC-16997",
"Factors":{"Sex":"Female","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin281_MX467535_posHILIC_CB-83_ABC-16997_281.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-84_ABC-8083",
"Factors":{"Sex":"Female","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin282_MX467535_posHILIC_CB-84_ABC-8083_282.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-85_ABC-4531",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin283_MX467535_posHILIC_CB-85_ABC-4531_283.d"}
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{
"Subject ID":"-",
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"Additional sample data":{"RAW_FILE_NAME":"Lipkin284_MX467535_posHILIC_CB-86_ABC-17154_284.d"}
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{
"Subject ID":"-",
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{
"Subject ID":"-",
"Sample ID":"CB-88_ABC-16587",
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"Additional sample data":{"RAW_FILE_NAME":"Lipkin286_MX467535_posHILIC_CB-88_ABC-16587_286.d"}
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
"Sample ID":"CB-92_ABC-4376",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
"Sample ID":"CB-97_ABC-19858",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
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{
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
"Sample ID":"CB-115_ABC-22049",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
"Sample ID":"CB-137_ABC-10109",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
"Sample ID":"CB-140_ABC-17158",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
"Sample ID":"CB-143_ABC-9565",
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{
"Subject ID":"-",
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"Additional sample data":{"RAW_FILE_NAME":"Lipkin342_MX467535_posHILIC_CB-144_ABC-21917_342.d"}
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{
"Subject ID":"-",
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"Additional sample data":{"RAW_FILE_NAME":"Lipkin343_MX467535_posHILIC_CB-145_ABC-8900_343.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-146_ABC-19177",
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"Additional sample data":{"RAW_FILE_NAME":"Lipkin344_MX467535_posHILIC_CB-146_ABC-19177_344.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-147_ABC-9142",
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"Additional sample data":{"RAW_FILE_NAME":"Lipkin345_MX467535_posHILIC_CB-147_ABC-9142_345.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-148_ABC-18697",
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{
"Subject ID":"-",
"Sample ID":"CB-149_ABC-7118",
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"Additional sample data":{"RAW_FILE_NAME":"Lipkin347_MX467535_posHILIC_CB-149_ABC-7118_347.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-150_ABC-21476",
"Factors":{"Sex":"Female","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin348_MX467535_posHILIC_CB-150_ABC-21476_348.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-151_ABC-12265",
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"Additional sample data":{"RAW_FILE_NAME":"Lipkin349_MX467535_posHILIC_CB-151_ABC-12265_349.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-152_ABC-6007",
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"Additional sample data":{"RAW_FILE_NAME":"Lipkin350_MX467535_posHILIC_CB-152_ABC-6007_350.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-153_ABC-4397",
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"Additional sample data":{"RAW_FILE_NAME":"Lipkin351_MX467535_posHILIC_CB-153_ABC-4397_351.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-154_ABC-8384",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin352_MX467535_posHILIC_CB-154_ABC-8384_352.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-155_ABC-7273",
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"Additional sample data":{"RAW_FILE_NAME":"Lipkin353_MX467535_posHILIC_CB-155_ABC-7273_353.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-156_ABC-10200",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin354_MX467535_posHILIC_CB-156_ABC-10200_354.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-157_ABC-17498",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin355_MX467535_posHILIC_CB-157_ABC-17498_355.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-158_ABC-21636",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin356_MX467535_posHILIC_CB-158_ABC-21636_356.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-159_ABC-20661",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin357_MX467535_posHILIC_CB-159_ABC-20661_357.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-160_ABC-7113",
"Factors":{"Sex":"Female","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin358_MX467535_posHILIC_CB-160_ABC-7113_358.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-161_ABC-17401",
"Factors":{"Sex":"Female","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin359_MX467535_posHILIC_CB-161_ABC-17401_359.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-162_ABC-7944",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin360_MX467535_posHILIC_CB-162_ABC-7944_360.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-163_ABC-7199",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin361_MX467535_posHILIC_CB-163_ABC-7199_361.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-164_ABC-21040",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin362_MX467535_posHILIC_CB-164_ABC-21040_362.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-165_ABC-5362",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin363_MX467535_posHILIC_CB-165_ABC-5362_363.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-166_ABC-21338",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin364_MX467535_posHILIC_CB-166_ABC-21338_364.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-167_ABC-9473",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin365_MX467535_posHILIC_CB-167_ABC-9473_365.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-168_ABC-21528",
"Factors":{"Sex":"Female","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin366_MX467535_posHILIC_CB-168_ABC-21528_366.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-169_ABC-12196",
"Factors":{"Sex":"Female","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin367_MX467535_posHILIC_CB-169_ABC-12196_367.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-170_ABC-6605",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin368_MX467535_posHILIC_CB-170_ABC-6605_368.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-171_ABC-21045",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin369_MX467535_posHILIC_CB-171_ABC-21045_369.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-172_ABC-21715",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin370_MX467535_posHILIC_CB-172_ABC-21715_370.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-173_ABC-18560",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin371_MX467535_posHILIC_CB-173_ABC-18560_371.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-174_ABC-21927",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin372_MX467535_posHILIC_CB-174_ABC-21927_372.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-175_ABC-12099",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin373_MX467535_posHILIC_CB-175_ABC-12099_373.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-176_ABC-17482",
"Factors":{"Sex":"Female","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin374_MX467535_posHILIC_CB-176_ABC-17482_374.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-177_ABC-5930",
"Factors":{"Sex":"Female","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin375_MX467535_posHILIC_CB-177_ABC-5930_375.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-178_ABC-7788",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin376_MX467535_posHILIC_CB-178_ABC-7788_376.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-179_ABC-2233",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin377_MX467535_posHILIC_CB-179_ABC-2233_377.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-180_ABC-6105",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin378_MX467535_posHILIC_CB-180_ABC-6105_378.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-181_ABC-20809",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin379_MX467535_posHILIC_CB-181_ABC-20809_379.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-182_ABC-10091",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin380_MX467535_posHILIC_CB-182_ABC-10091_380.d"}
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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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{
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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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{
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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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{
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{
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{
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{
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
"Sample ID":"CB-250_ABC-8879",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
"Sample ID":"CB-253_ABC-20046",
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{
"Subject ID":"-",
"Sample ID":"CB-254_ABC-8355",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
"Sample ID":"CB-257_ABC-19723",
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{
"Subject ID":"-",
"Sample ID":"CB-258_ABC-11005",
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{
"Subject ID":"-",
"Sample ID":"CB-259_ABC-17741",
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{
"Subject ID":"-",
"Sample ID":"CB-260_ABC-17272",
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{
"Subject ID":"-",
"Sample ID":"CB-261_ABC-4339",
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{
"Subject ID":"-",
"Sample ID":"CB-262_ABC-4215",
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{
"Subject ID":"-",
"Sample ID":"CB-263_ABC-11634",
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{
"Subject ID":"-",
"Sample ID":"CB-264_ABC-17155",
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{
"Subject ID":"-",
"Sample ID":"CB-265_ABC-21317",
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{
"Subject ID":"-",
"Sample ID":"CB-266_ABC-3069",
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{
"Subject ID":"-",
"Sample ID":"CB-267_ABC-1890",
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{
"Subject ID":"-",
"Sample ID":"CB-268_ABC-11693",
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"Additional sample data":{"RAW_FILE_NAME":"Lipkin466_MX467535_posHILIC_CB-268_ABC-11693_466.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-269_ABC-1856",
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{
"Subject ID":"-",
"Sample ID":"CB-270_ABC-6740",
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"Additional sample data":{"RAW_FILE_NAME":"Lipkin468_MX467535_posHILIC_CB-270_ABC-6740_468.d"}
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{
"Subject ID":"-",
"Sample ID":"CB-271_ABC-19465",
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"Additional sample data":{"RAW_FILE_NAME":"Lipkin469_MX467535_posHILIC_CB-271_ABC-19465_469.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-272_BLANK",
"Factors":{"Sex":"BLANK","Diagnosis":"BLANK"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin470_MX467535_posHILIC_CB-272_BLANK_470.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-273_ABC-11382",
"Factors":{"Sex":"Female","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin471_MX467535_posHILIC_CB-273_ABC-11382_471.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-274_ABC-5668",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin472_MX467535_posHILIC_CB-274_ABC-5668_472.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-275_ABC-8653",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin473_MX467535_posHILIC_CB-275_ABC-8653_473.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-276_ABC-16628",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin474_MX467535_posHILIC_CB-276_ABC-16628_474.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-277_ABC-9905",
"Factors":{"Sex":"Male","Diagnosis":"CONTROL"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin475_MX467535_posHILIC_CB-277_ABC-9905_475.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-278_ABC-18875",
"Factors":{"Sex":"Male","Diagnosis":"CASE"},
"Additional sample data":{"RAW_FILE_NAME":"Lipkin476_MX467535_posHILIC_CB-278_ABC-18875_476.d"}
},
{
"Subject ID":"-",
"Sample ID":"CB-279_ABC-9378",
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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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{
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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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{
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{
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
"Subject ID":"-",
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{
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{
"Subject ID":"-",
"Sample ID":"Pool071",
"Factors":{"Sex":"QC4","Diagnosis":"QC4"},
"Additional sample data":{"RAW_FILE_NAME":"Pool071_MX467535_posHILIC_postLipkin0710.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool072",
"Factors":{"Sex":"QC4","Diagnosis":"QC4"},
"Additional sample data":{"RAW_FILE_NAME":"Pool072_MX467535_posHILIC_postLipkin0720.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool073",
"Factors":{"Sex":"QC4","Diagnosis":"QC4"},
"Additional sample data":{"RAW_FILE_NAME":"Pool073_MX467535_posHILIC_postLipkin0730.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool074",
"Factors":{"Sex":"QC4","Diagnosis":"QC4"},
"Additional sample data":{"RAW_FILE_NAME":"Pool074_MX467535_posHILIC_postLipkin0740.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool075",
"Factors":{"Sex":"QC4","Diagnosis":"QC4"},
"Additional sample data":{"RAW_FILE_NAME":"Pool075_MX467535_posHILIC_postLipkin0750.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool076",
"Factors":{"Sex":"QC4","Diagnosis":"QC4"},
"Additional sample data":{"RAW_FILE_NAME":"Pool076_MX467535_posHILIC_postLipkin0760.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool077",
"Factors":{"Sex":"QC4","Diagnosis":"QC4"},
"Additional sample data":{"RAW_FILE_NAME":"Pool077_MX467535_posHILIC_postLipkin0770.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool078",
"Factors":{"Sex":"QC4","Diagnosis":"QC4"},
"Additional sample data":{"RAW_FILE_NAME":"Pool078_MX467535_posHILIC_postLipkin0780.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool079",
"Factors":{"Sex":"QC4","Diagnosis":"QC4"},
"Additional sample data":{"RAW_FILE_NAME":"Pool079_MX467535_posHILIC_postLipkin0790.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool080",
"Factors":{"Sex":"QC4","Diagnosis":"QC4"},
"Additional sample data":{"RAW_FILE_NAME":"Pool080_MX467535_posHILIC_postLipkin0800.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool081",
"Factors":{"Sex":"QC4","Diagnosis":"QC4"},
"Additional sample data":{"RAW_FILE_NAME":"Pool081_MX467535_posHILIC_postLipkin0810.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool082",
"Factors":{"Sex":"QC4","Diagnosis":"QC4"},
"Additional sample data":{"RAW_FILE_NAME":"Pool082_MX467535_posHILIC_postLipkin0820.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool083",
"Factors":{"Sex":"QC4","Diagnosis":"QC4"},
"Additional sample data":{"RAW_FILE_NAME":"Pool083_MX467535_posHILIC_postLipkin0830.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool084",
"Factors":{"Sex":"QC4","Diagnosis":"QC4"},
"Additional sample data":{"RAW_FILE_NAME":"Pool084_MX467535_posHILIC_postLipkin0840.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool085",
"Factors":{"Sex":"QC4","Diagnosis":"QC4"},
"Additional sample data":{"RAW_FILE_NAME":"Pool085_MX467535_posHILIC_postLipkin0850.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool086",
"Factors":{"Sex":"QC4","Diagnosis":"QC4"},
"Additional sample data":{"RAW_FILE_NAME":"Pool086_MX467535_posHILIC_postLipkin0860.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool087",
"Factors":{"Sex":"QC4","Diagnosis":"QC4"},
"Additional sample data":{"RAW_FILE_NAME":"Pool087_MX467535_posHILIC_postLipkin0870.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool088",
"Factors":{"Sex":"QC4","Diagnosis":"QC4"},
"Additional sample data":{"RAW_FILE_NAME":"Pool088_MX467535_posHILIC_postLipkin0880.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool089",
"Factors":{"Sex":"QC4","Diagnosis":"QC4"},
"Additional sample data":{"RAW_FILE_NAME":"Pool089_MX467535_posHILIC_postLipkin0890.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool090",
"Factors":{"Sex":"QC4","Diagnosis":"QC4"},
"Additional sample data":{"RAW_FILE_NAME":"Pool090_MX467535_posHILIC_postLipkin0900.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool091",
"Factors":{"Sex":"QC4","Diagnosis":"QC4"},
"Additional sample data":{"RAW_FILE_NAME":"Pool091_MX467535_posHILIC_postLipkin0910.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool092",
"Factors":{"Sex":"QC4","Diagnosis":"QC4"},
"Additional sample data":{"RAW_FILE_NAME":"Pool092_MX467535_posHILIC_postLipkin0920.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool093",
"Factors":{"Sex":"QC4","Diagnosis":"QC4"},
"Additional sample data":{"RAW_FILE_NAME":"Pool093_MX467535_posHILIC_postLipkin0930.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool094",
"Factors":{"Sex":"QC4","Diagnosis":"QC4"},
"Additional sample data":{"RAW_FILE_NAME":"Pool094_MX467535_posHILIC_postLipkin0940.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool095",
"Factors":{"Sex":"QC4","Diagnosis":"QC4"},
"Additional sample data":{"RAW_FILE_NAME":"Pool095_MX467535_posHILIC_postLipkin0950.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool096",
"Factors":{"Sex":"QC4","Diagnosis":"QC4"},
"Additional sample data":{"RAW_FILE_NAME":"Pool096_MX467535_posHILIC_postLipkin0960.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool097",
"Factors":{"Sex":"QC4","Diagnosis":"QC4"},
"Additional sample data":{"RAW_FILE_NAME":"Pool097_MX467535_posHILIC_postLipkin0970.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool098",
"Factors":{"Sex":"QC4","Diagnosis":"QC4"},
"Additional sample data":{"RAW_FILE_NAME":"Pool098_MX467535_posHILIC_postLipkin0980.d"}
},
{
"Subject ID":"-",
"Sample ID":"Pool099",
"Factors":{"Sex":"QC4","Diagnosis":"QC4"},
"Additional sample data":{"RAW_FILE_NAME":"Pool099_MX467535_posHILIC_postLipkin0990.d"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"spun inside centrifuge and processed","SAMPLE_TYPE":"Blood (plasma)"},

"TREATMENT":{"TREATMENT_SUMMARY":"NA"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"SOP blood-LCGCextract-02252019"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Agilent 1290 Infinity","COLUMN_NAME":"Waters ACQUITY UPLC BEH C18 (50 x 2.1mm,1.7um)","SOLVENT_A":"100% water; 10 mM ammonium formate + 0.125% formic acid, pH 3","SOLVENT_B":"95% acetonitrile/5% water; 10 mM ammonium formate; 0.125% formic acid, pH 3","FLOW_GRADIENT":"0 min, 100% B; 0.5 min, 100% B; 1.95 min, 70% B; 2.55 min, 30% B; 3.15 min, 100% B; 3.8 min, 100% B","FLOW_RATE":"0.8 mL/min","COLUMN_TEMPERATURE":"45°C"},

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

"MS":{"INSTRUMENT_NAME":"Agilent 6550 QTOF","INSTRUMENT_TYPE":"QTOF","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"The quadrupole/time-of-flight (QTOF) mass spectrometers are operated with electrospray ionization (ESI) performing full scan in the mass range m/z 65–1700 in positive (Agilent 6530, equipped with a JetStreamSource) and negative (Agilent 6550, equipped with a dual JetStream Source) modes producing both unique and complementary spectra. Instrument parameters are as follows (positive mode) Gas Temp 325°C, Gas Flow 8 l/min, Nebulizer 35 psig, Sheath Gas 350°C, Sheath Gas Flow 11, Capillary Voltage 3500 V, Nozzle Voltage 1000V, Fragmentor 120V, Skimmer 65V. Data (both profile and centroid) are collected at a rate of 2 scans per second. In negative ion mode, Gas Temp 200°C, Gas Flow 14 l/min, Fragmentor 175V, with the other parameters identical to positive ion mode. For the 6530 QTOF, a reference solution generating ions of 121.050 and 922.007 m/z in positive mode and 119.036 and 966.0007 m/z in negative mode, and these are used for continuous mass correction. For the 6550, the reference solution is introduced via a dual spray ESI, with the same ions and continuous mass correction"},

"MS_METABOLITE_DATA":{
"Units":"normalized peak heights",

"Data":[{"Metabolite":"1,2-Benzenedicarboxylic 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}

}