{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002332","ANALYSIS_ID":"AN003806","VERSION":"1","CREATED_ON":"02-08-2024"},

"PROJECT":{"PROJECT_TITLE":"Plasma metabolomic profiling of individuals with autism spectrum disorder and their family members.","PROJECT_SUMMARY":"Autism spectrum disorder (ASD) is a common neurodevelopmental condition affecting 2.3% of 8-year-old children and is attributable to polygenic risks in most cases. Gene discovery studies catalogued >1000 genes with de novo, rare and common genetic variants that are likely associated with ASD; however, the candidate genes are rarely translated to diagnostic and treatment biomarkers. As such no pharmacological treatment option is available for targeting core symptoms. Neural circuits involved in verbal/nonverbal communications and social interaction are likely changed, which may be caused by an excitatory-inhibitory (E-I) imbalance in individuals with ASD. To date, clinical trials targeting excitatory glutamatergic or inhibitory GABAergic receptors showed mixed results. These early clinical trials highlight the unmet need of biomarkers for target populations and outcome indicators. We investigated whether plasma biomarkers would be associated with genetic risk factors and core symptoms of ASD. Plasma samples were collected for metabolomics profiling from the Autism Genetics Resource Exchange (AGRE). Detailed phenotype information is available at NIMH Data Archive (Collection ID: 4214) and can be accessed using NDAR GUID for the individuals.","INSTITUTE":"Boston Childrens Hospital","DEPARTMENT":"Computational Health informatics Program","LABORATORY":"Kong Lab","LAST_NAME":"Kong","FIRST_NAME":"Sek Won","ADDRESS":"401 Park Drive, LM5528.4","EMAIL":"sekwon.kong@childrens.harvard.edu","PHONE":"6179192689","FUNDING_SOURCE":"NIMH R01MH107205","DOI":"http://dx.doi.org/10.21228/M8BX3F"},

"STUDY":{"STUDY_TITLE":"Plasma metabolomic profiling of individuals with autism spectrum disorder and their family members.","STUDY_SUMMARY":"Autism spectrum disorder (ASD) is a common neurodevelopmental condition affecting 2.3% of 8-year-old children and is attributable to polygenic risks in most cases. Gene discovery studies catalogued >1000 genes with de novo, rare and common genetic variants that are likely associated with ASD; however, the candidate genes are rarely translated to diagnostic and treatment biomarkers. As such no pharmacological treatment option is available for targeting core symptoms. Neural circuits involved in verbal/nonverbal communications and social interaction are likely changed, which may be caused by an excitatory-inhibitory (E-I) imbalance in individuals with ASD. To date, clinical trials targeting excitatory glutamatergic or inhibitory GABAergic receptors showed mixed results. These early clinical trials highlight the unmet need of biomarkers for target populations and outcome indicators. We investigated whether plasma biomarkers would be associated with genetic risk factors and core symptoms of ASD. Plasma samples were collected for metabolomics profiling from the Autism Genetics Resource Exchange (AGRE). Detailed phenotype information is available at NIMH Data Archive (Collection ID: 4214) and can be accessed using NDAR GUID for the individuals.","INSTITUTE":"Boston Childrens Hospital","DEPARTMENT":"Computational Health informatics Program","LABORATORY":"Kong Lab","LAST_NAME":"Kong","FIRST_NAME":"Sek Won","ADDRESS":"401 Park Drive, LM5528.4","EMAIL":"sekwon.kong@childrens.harvard.edu","PHONE":"6179192689","SUBMIT_DATE":"2022-10-14"},

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},
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},
{
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},
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},
{
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},
{
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"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"41.7","Sex":"Female","NDAR.GUID":"NDARRL376UM0","column":"HILIC","Batch":"40","RAW_FILE_NAME":"VT_181209_M338_037.mzXML VT_181209_M338_039.mzXML VT_181209_M338_041.mzXML"}
},
{
"Subject ID":"8030747605",
"Sample ID":"VT_181209_M338_038",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"41.7","Sex":"Female","NDAR.GUID":"NDARRL376UM0","column":"C18","Batch":"40","RAW_FILE_NAME":"VT_181209_M338_038.mzXML VT_181209_M338_040.mzXML VT_181209_M338_042.mzXML"}
},
{
"Subject ID":"14842240",
"Sample ID":"VT_181209_M338_235",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"39.5","Sex":"Female","NDAR.GUID":"NDARZA606UKM","column":"HILIC","Batch":"40","RAW_FILE_NAME":"VT_181209_M338_235.mzXML VT_181209_M338_237.mzXML VT_181209_M338_239.mzXML"}
},
{
"Subject ID":"14842240",
"Sample ID":"VT_181209_M338_236",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"39.5","Sex":"Female","NDAR.GUID":"NDARZA606UKM","column":"C18","Batch":"40","RAW_FILE_NAME":"VT_181209_M338_236.mzXML VT_181209_M338_238.mzXML VT_181209_M338_240.mzXML"}
},
{
"Subject ID":"14908058",
"Sample ID":"VT_181211_M338_157",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"48.9","Sex":"Female","NDAR.GUID":"NDARYE378FFR","column":"HILIC","Batch":"42","RAW_FILE_NAME":"VT_181211_M338_157.mzXML VT_181211_M338_159.mzXML VT_181211_M338_161.mzXML"}
},
{
"Subject ID":"14908058",
"Sample ID":"VT_181211_M338_158",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"48.9","Sex":"Female","NDAR.GUID":"NDARYE378FFR","column":"C18","Batch":"42","RAW_FILE_NAME":"VT_181211_M338_158.mzXML VT_181211_M338_160.mzXML VT_181211_M338_162.mzXML"}
},
{
"Subject ID":"16655260",
"Sample ID":"VT_181211_M338_175",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"39.9","Sex":"Female","NDAR.GUID":"NDARBZ102HRM","column":"HILIC","Batch":"42","RAW_FILE_NAME":"VT_181211_M338_175.mzXML VT_181211_M338_177.mzXML VT_181211_M338_179.mzXML"}
},
{
"Subject ID":"16655260",
"Sample ID":"VT_181211_M338_176",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"39.9","Sex":"Female","NDAR.GUID":"NDARBZ102HRM","column":"C18","Batch":"42","RAW_FILE_NAME":"VT_181211_M338_176.mzXML VT_181211_M338_178.mzXML VT_181211_M338_180.mzXML"}
},
{
"Subject ID":"8001997186",
"Sample ID":"VT_181211_M338_181",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"36.8","Sex":"Female","NDAR.GUID":"NDARZB373EY7","column":"HILIC","Batch":"42","RAW_FILE_NAME":"VT_181211_M338_181.mzXML VT_181211_M338_183.mzXML VT_181211_M338_185.mzXML"}
},
{
"Subject ID":"8001997186",
"Sample ID":"VT_181211_M338_182",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"36.8","Sex":"Female","NDAR.GUID":"NDARZB373EY7","column":"C18","Batch":"42","RAW_FILE_NAME":"VT_181211_M338_182.mzXML VT_181211_M338_184.mzXML VT_181211_M338_186.mzXML"}
},
{
"Subject ID":"14914298",
"Sample ID":"VT_181212_M338_031",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"33.9","Sex":"Female","NDAR.GUID":"NDARJC918BD5","column":"HILIC","Batch":"43","RAW_FILE_NAME":"VT_181212_M338_031.mzXML VT_181212_M338_033.mzXML VT_181212_M338_035.mzXML"}
},
{
"Subject ID":"14914298",
"Sample ID":"VT_181212_M338_032",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"33.9","Sex":"Female","NDAR.GUID":"NDARJC918BD5","column":"C18","Batch":"43","RAW_FILE_NAME":"VT_181212_M338_032.mzXML VT_181212_M338_034.mzXML VT_181212_M338_036.mzXML"}
},
{
"Subject ID":"14880544",
"Sample ID":"VT_181212_M338_037",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"44","Sex":"Female","NDAR.GUID":"NDARZL120PH0","column":"HILIC","Batch":"43","RAW_FILE_NAME":"VT_181212_M338_037.mzXML VT_181212_M338_039.mzXML VT_181212_M338_041.mzXML"}
},
{
"Subject ID":"14880544",
"Sample ID":"VT_181212_M338_038",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"44","Sex":"Female","NDAR.GUID":"NDARZL120PH0","column":"C18","Batch":"43","RAW_FILE_NAME":"VT_181212_M338_038.mzXML VT_181212_M338_040.mzXML VT_181212_M338_042.mzXML"}
},
{
"Subject ID":"14896432",
"Sample ID":"VT_181212_M338_043",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"38.7","Sex":"Female","NDAR.GUID":"NDARUJ110MUH","column":"HILIC","Batch":"43","RAW_FILE_NAME":"VT_181212_M338_043.mzXML VT_181212_M338_045.mzXML VT_181212_M338_047.mzXML"}
},
{
"Subject ID":"14896432",
"Sample ID":"VT_181212_M338_044",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"38.7","Sex":"Female","NDAR.GUID":"NDARUJ110MUH","column":"C18","Batch":"43","RAW_FILE_NAME":"VT_181212_M338_044.mzXML VT_181212_M338_046.mzXML VT_181212_M338_048.mzXML"}
},
{
"Subject ID":"16654348",
"Sample ID":"VT_181212_M338_151",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"38.5","Sex":"Female","NDAR.GUID":"NDARVC703TEM","column":"HILIC","Batch":"43","RAW_FILE_NAME":"VT_181212_M338_151.mzXML VT_181212_M338_153.mzXML VT_181212_M338_155.mzXML"}
},
{
"Subject ID":"16654348",
"Sample ID":"VT_181212_M338_152",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"38.5","Sex":"Female","NDAR.GUID":"NDARVC703TEM","column":"C18","Batch":"43","RAW_FILE_NAME":"VT_181212_M338_152.mzXML VT_181212_M338_154.mzXML VT_181212_M338_156.mzXML"}
},
{
"Subject ID":"14634544",
"Sample ID":"VT_181213_M338_109",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"39","Sex":"Female","NDAR.GUID":"NDARTR365XW1","column":"HILIC","Batch":"44","RAW_FILE_NAME":"VT_181213_M338_109.mzXML VT_181213_M338_111.mzXML VT_181213_M338_113.mzXML"}
},
{
"Subject ID":"14634544",
"Sample ID":"VT_181213_M338_110",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"39","Sex":"Female","NDAR.GUID":"NDARTR365XW1","column":"C18","Batch":"44","RAW_FILE_NAME":"VT_181213_M338_110.mzXML VT_181213_M338_112.mzXML VT_181213_M338_114.mzXML"}
},
{
"Subject ID":"14882704",
"Sample ID":"VT_181213_M338_193",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"36","Sex":"Female","NDAR.GUID":"NDARUZ841HMB","column":"HILIC","Batch":"44","RAW_FILE_NAME":"VT_181213_M338_193.mzXML VT_181213_M338_195.mzXML VT_181213_M338_197.mzXML"}
},
{
"Subject ID":"14882704",
"Sample ID":"VT_181213_M338_194",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"36","Sex":"Female","NDAR.GUID":"NDARUZ841HMB","column":"C18","Batch":"44","RAW_FILE_NAME":"VT_181213_M338_194.mzXML VT_181213_M338_196.mzXML VT_181213_M338_198.mzXML"}
},
{
"Subject ID":"8000996391",
"Sample ID":"VT_181213_M338_229",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"38","Sex":"Female","NDAR.GUID":"NDAR_INVHP969ADW","column":"HILIC","Batch":"44","RAW_FILE_NAME":"VT_181213_M338_229.mzXML VT_181213_M338_231.mzXML VT_181213_M338_233.mzXML"}
},
{
"Subject ID":"8000996391",
"Sample ID":"VT_181213_M338_230",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"38","Sex":"Female","NDAR.GUID":"NDAR_INVHP969ADW","column":"C18","Batch":"44","RAW_FILE_NAME":"VT_181213_M338_230.mzXML VT_181213_M338_232.mzXML VT_181213_M338_234.mzXML"}
},
{
"Subject ID":"14893272",
"Sample ID":"VT_181214_M338_019",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"37.8","Sex":"Female","NDAR.GUID":"NDARBD104NLH","column":"HILIC","Batch":"45","RAW_FILE_NAME":"VT_181214_M338_019.mzXML VT_181214_M338_021.mzXML VT_181214_M338_023.mzXML"}
},
{
"Subject ID":"14893272",
"Sample ID":"VT_181214_M338_020",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"37.8","Sex":"Female","NDAR.GUID":"NDARBD104NLH","column":"C18","Batch":"45","RAW_FILE_NAME":"VT_181214_M338_020.mzXML VT_181214_M338_022.mzXML VT_181214_M338_024.mzXML"}
},
{
"Subject ID":"8000418273",
"Sample ID":"VT_181214_M338_067",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"43.9","Sex":"Female","NDAR.GUID":"NDARBH183VRC","column":"HILIC","Batch":"45","RAW_FILE_NAME":"VT_181214_M338_067.mzXML VT_181214_M338_069.mzXML VT_181214_M338_071.mzXML"}
},
{
"Subject ID":"8000418273",
"Sample ID":"VT_181214_M338_068",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"43.9","Sex":"Female","NDAR.GUID":"NDARBH183VRC","column":"C18","Batch":"45","RAW_FILE_NAME":"VT_181214_M338_068.mzXML VT_181214_M338_070.mzXML VT_181214_M338_072.mzXML"}
},
{
"Subject ID":"8000997317",
"Sample ID":"VT_181214_M338_085",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"44.1","Sex":"Female","NDAR.GUID":"NDARKM848TB4","column":"HILIC","Batch":"45","RAW_FILE_NAME":"VT_181214_M338_085.mzXML VT_181214_M338_087.mzXML VT_181214_M338_089.mzXML"}
},
{
"Subject ID":"8000997317",
"Sample ID":"VT_181214_M338_086",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"44.1","Sex":"Female","NDAR.GUID":"NDARKM848TB4","column":"C18","Batch":"45","RAW_FILE_NAME":"VT_181214_M338_086.mzXML VT_181214_M338_088.mzXML VT_181214_M338_090.mzXML"}
},
{
"Subject ID":"8000185233",
"Sample ID":"VT_181214_M338_199",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"37.9","Sex":"Female","NDAR.GUID":"NDARKY010EMX","column":"HILIC","Batch":"45","RAW_FILE_NAME":"VT_181214_M338_199.mzXML VT_181214_M338_201.mzXML VT_181214_M338_203.mzXML"}
},
{
"Subject ID":"8000185233",
"Sample ID":"VT_181214_M338_200",
"Factors":{"Status":"mother"},
"Additional sample data":{"Age.At.Blood.Draw":"37.9","Sex":"Female","NDAR.GUID":"NDARKY010EMX","column":"C18","Batch":"45","RAW_FILE_NAME":"VT_181214_M338_200.mzXML VT_181214_M338_202.mzXML VT_181214_M338_204.mzXML"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"The Autism Genetic Resource Exchange (AGRE) Consortium has the collection of WGS, biospecimen and phenotype data of families containing at least one individual diagnosed with Autism Spectrum Disorder (ASD) by the Autism Diagnostic Interview-Revised (ADI-R) and the Autism Diagnostic Observation Schedule (ADOS). For identifying ASD patients, we used AGRE’s “derived affected status” information marked with “Autism”, “Not Quite Autism (NQA)“, or “ASD”. Patients with known genetic causes of ASD (e.g., Fragile X, Trisomy 21, 15q deletion, and 22q duplication) or syndromes with overlapping ASD-features (e.g., Sotos syndrome) were excluded. We used plasma samples from individuals with both WGS and detailed phenotype information were available.","SAMPLE_TYPE":"Blood (plasma)"},

"TREATMENT":{"TREATMENT_SUMMARY":"Plasma samples in 50μL aliquot were mixed with acetonitrile containing 14 stable isotope internal standards at a 2:1 ratio to precipitate proteins. Samples were then equilibrated on ice for 30 minutes and centrifuged for 10 minutes at 13,400 rpm at 4°C. The supernatant was transferred to autosampler vials and kept in a refrigerated autosampler until analysis. Each extract was analyzed in triplicate using a dual column chromatography scheme that includes hydrophilic interaction liquid chromatography (HILIC; XBridge BEH Amide XP HILIC column; Waters, Waltham, MA, 50x2.1mm, 2.5μm) and reversed phase liquid chromatography (RPLC; C18 column; Higgins Analytical, Mountain View, CA, 50x2.1mm, 2.6 μm)."},

"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_FILENAME":"EmoryUniversity_HRM_sample_preparation_082016_01.pdf"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"The HILIC column is operated parallel to reverse phase 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 HILIC separation method, the MS is operated in positive ion mode and 10 μL of sample is injected onto the HILIC column while the reverse phase column is flushing with wash solution. Flow rate is maintained at 0.35 mL/min until 1.5 min, increased to 0.4 mL/min at 4 min and held for 1 min. Solvent A is 100% LC-MS grade water, solvent B is 100% LC-MS grade acetonitrile and solvent C is 2% formic acid (v/v) in LC-MS grade water. Initial mobile phase conditions are 22.5% A, 75% B, 2.5% C hold for 1.5 min, with linear gradient to 77.5% A, 20% B, 2.5% C at 4 min, hold for 1 min, resulting in a total analytical run time of 5 min. During the flushing phase (reverse phase analytical separation), the HILIC column is equilibrated with a wash solution of 77.5% A, 20% B, 2.5% C.","METHODS_FILENAME":"EmoryUniversity_HRM-QEHF_chromatography_5min_092017_v1.pdf","INSTRUMENT_NAME":"Dionex UltiMate 3000","COLUMN_NAME":"Waters XBridge BEH Amide XP HILIC (50 x 2.1mm,2.5um) Product #186006089; Thermo Accucore HILIC guard with holder,Product # 17526-012105","COLUMN_TEMPERATURE":"60","SOLVENT_A":"100% water","SOLVENT_B":"100% acetonitrile","CHROMATOGRAPHY_TYPE":"HILIC"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","ANALYSIS_PROTOCOL_FILE":"EmoryUniversity_HRM_QEHF-MassSpec_092017_v1.pdf","ACQUISITION_PARAMETERS_FILE":"EmoryUniversity_HRM_DataAnalysis-MS_092017_v1.pdf"},

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive HF hybrid Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","MS_COMMENTS":"No comment","ION_MODE":"POSITIVE","MS_RESULTS_FILE":"ST002332_AN003806_Results.txt UNITS:peak area Has m/z:Yes Has RT:Yes RT units:Seconds"}

}