{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST003189","ANALYSIS_ID":"AN005237","PROJECT_ID":"PR001985","VERSION":"1","CREATED_ON":"May 6, 2024, 7:50 pm"},

"PROJECT":{"PROJECT_TITLE":"Serum metabolites for septic shock detection in emergency department","PROJECT_TYPE":"Untargeted metabolomics analysis","PROJECT_SUMMARY":"Septic shock is a life-threatening condition that arises from a dysregulated host response to infection, resulting in the failure of multiple organ systems and the rapid decline of the patient’s health status. As a medical emergency, early recognition and timely interventions are crucial for improving patient outcomes, particularly in the emergency department setting where septic patients are initially treated. Despite the importance of early identification, current diagnostic tools remain challenges in predicting septic shock at the time of admission. To address these limitations, this study aimed to develop a highly sensitive and specific platform for predicting septic shock in the emergency department using machine learning techniques applied to the metabolic profile. This approach has the potential to optimize the clinical management of septic shock.","INSTITUTE":"National Taiwan University","DEPARTMENT":"Department of Chemistry","LABORATORY":"Cheng-Chih Hsu''s lab","LAST_NAME":"Hong","FIRST_NAME":"Yu","ADDRESS":"No. 1, Sec. 4, Roosevelt Rd., Taipei, Taipei, 106, Taiwan","EMAIL":"f07223179@ntu.edu.tw","PHONE":"+886-2-3366-1681"},

"STUDY":{"STUDY_TITLE":"Untargeted Metabolomic Profile of Septic Shock in the Emergency Department","STUDY_SUMMARY":"Septic shock is a life-threatening condition that arises from a dysregulated host response to infection, resulting in the failure of multiple organ systems and the rapid decline of the patient’s health status. As a medical emergency, early recognition and timely interventions are crucial for improving patient outcomes, particularly in the emergency department setting where septic patients are initially treated. Despite the importance of early identification, current diagnostic tools remain challenges in predicting septic shock at the time of admission. To address these limitations, this study aimed to develop a highly sensitive and specific platform for predicting septic shock in the emergency department. By implementing a supervised algorithm to the metabolic profile, a model based on a 22-metabolite panel was developed to accurately predict septic shock. This approach has the potential to optimize the clinical management of septic shock in the emergency department.","INSTITUTE":"National Taiwan University","DEPARTMENT":"Department of Chemistry","LABORATORY":"Cheng-Chih Hsu''s lab","LAST_NAME":"Hong","FIRST_NAME":"Yu","ADDRESS":"No. 1, Sec. 4, Roosevelt Rd., Taipei, Taipei, 106, Taiwan","EMAIL":"f07223179@ntu.edu.tw","PHONE":"+886-2-3366-1681","NUM_GROUPS":"2","TOTAL_SUBJECTS":"124"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","GENDER":"Male and female","HUMAN_RACE":"Asian"},
"SUBJECT_SAMPLE_FACTORS":[
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},
{
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},
{
"Subject ID":"-",
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"Factors":{"Subject_ID":"Septic shock","Sample source":"Serum"},
"Additional sample data":{"Disease":"Septic shock","RAW_FILE_NAME(Raw file name)":"4.mzXML"}
},
{
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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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"Factors":{"Subject_ID":"Non-septic shock","Sample source":"Serum"},
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},
{
"Subject ID":"-",
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"Factors":{"Subject_ID":"Non-septic shock","Sample source":"Serum"},
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},
{
"Subject ID":"-",
"Sample ID":"361",
"Factors":{"Subject_ID":"Non-septic shock","Sample source":"Serum"},
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},
{
"Subject ID":"-",
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"Factors":{"Subject_ID":"Non-septic shock","Sample source":"Serum"},
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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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"Factors":{"Subject_ID":"Non-septic shock","Sample source":"Serum"},
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},
{
"Subject ID":"-",
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},
{
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"Sample ID":"405",
"Factors":{"Subject_ID":"Non-septic shock","Sample source":"Serum"},
"Additional sample data":{"Disease":"Infection","RAW_FILE_NAME(Raw file name)":"405.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"411",
"Factors":{"Subject_ID":"Non-septic shock","Sample source":"Serum"},
"Additional sample data":{"Disease":"Sepsis","RAW_FILE_NAME(Raw file name)":"411.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"430",
"Factors":{"Subject_ID":"Non-septic shock","Sample source":"Serum"},
"Additional sample data":{"Disease":"Sepsis","RAW_FILE_NAME(Raw file name)":"430.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"431",
"Factors":{"Subject_ID":"Septic shock","Sample source":"Serum"},
"Additional sample data":{"Disease":"Septic shock","RAW_FILE_NAME(Raw file name)":"431.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"432",
"Factors":{"Subject_ID":"Septic shock","Sample source":"Serum"},
"Additional sample data":{"Disease":"Septic shock","RAW_FILE_NAME(Raw file name)":"432.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"433",
"Factors":{"Subject_ID":"Septic shock","Sample source":"Serum"},
"Additional sample data":{"Disease":"Septic shock","RAW_FILE_NAME(Raw file name)":"433.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"452",
"Factors":{"Subject_ID":"Septic shock","Sample source":"Serum"},
"Additional sample data":{"Disease":"Septic shock","RAW_FILE_NAME(Raw file name)":"452.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"463",
"Factors":{"Subject_ID":"Non-septic shock","Sample source":"Serum"},
"Additional sample data":{"Disease":"Infection","RAW_FILE_NAME(Raw file name)":"463.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"464",
"Factors":{"Subject_ID":"Septic shock","Sample source":"Serum"},
"Additional sample data":{"Disease":"Septic shock","RAW_FILE_NAME(Raw file name)":"464.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"492",
"Factors":{"Subject_ID":"Non-septic shock","Sample source":"Serum"},
"Additional sample data":{"Disease":"Sepsis","RAW_FILE_NAME(Raw file name)":"492.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"495",
"Factors":{"Subject_ID":"Non-septic shock","Sample source":"Serum"},
"Additional sample data":{"Disease":"Sepsis","RAW_FILE_NAME(Raw file name)":"495.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"499",
"Factors":{"Subject_ID":"Septic shock","Sample source":"Serum"},
"Additional sample data":{"Disease":"Septic shock","RAW_FILE_NAME(Raw file name)":"499.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"502",
"Factors":{"Subject_ID":"Non-septic shock","Sample source":"Serum"},
"Additional sample data":{"Disease":"Sepsis","RAW_FILE_NAME(Raw file name)":"502.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"503",
"Factors":{"Subject_ID":"Septic shock","Sample source":"Serum"},
"Additional sample data":{"Disease":"Septic shock","RAW_FILE_NAME(Raw file name)":"503.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"504",
"Factors":{"Subject_ID":"Non-septic shock","Sample source":"Serum"},
"Additional sample data":{"Disease":"Infection","RAW_FILE_NAME(Raw file name)":"504.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"505",
"Factors":{"Subject_ID":"Non-septic shock","Sample source":"Serum"},
"Additional sample data":{"Disease":"Infection","RAW_FILE_NAME(Raw file name)":"505.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"508",
"Factors":{"Subject_ID":"Non-septic shock","Sample source":"Serum"},
"Additional sample data":{"Disease":"Infection","RAW_FILE_NAME(Raw file name)":"508.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"509",
"Factors":{"Subject_ID":"Non-septic shock","Sample source":"Serum"},
"Additional sample data":{"Disease":"Infection","RAW_FILE_NAME(Raw file name)":"509.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"510",
"Factors":{"Subject_ID":"Septic shock","Sample source":"Serum"},
"Additional sample data":{"Disease":"Septic shock","RAW_FILE_NAME(Raw file name)":"510.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"511",
"Factors":{"Subject_ID":"Septic shock","Sample source":"Serum"},
"Additional sample data":{"Disease":"Septic shock","RAW_FILE_NAME(Raw file name)":"511.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"512",
"Factors":{"Subject_ID":"Septic shock","Sample source":"Serum"},
"Additional sample data":{"Disease":"Septic shock","RAW_FILE_NAME(Raw file name)":"512.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"513",
"Factors":{"Subject_ID":"Septic shock","Sample source":"Serum"},
"Additional sample data":{"Disease":"Septic shock","RAW_FILE_NAME(Raw file name)":"513.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"514",
"Factors":{"Subject_ID":"Septic shock","Sample source":"Serum"},
"Additional sample data":{"Disease":"Septic shock","RAW_FILE_NAME(Raw file name)":"514.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"515",
"Factors":{"Subject_ID":"Septic shock","Sample source":"Serum"},
"Additional sample data":{"Disease":"Septic shock","RAW_FILE_NAME(Raw file name)":"515.mzXML"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Adult patients who visited the emergency department of Taipei Veterans General Hospital between Nov. 2018 and Feb. 2019 were prospectively enrolled with approval from the Institutional Review Board. Blood samples were obtained during routine clinical testing upon admission before initial treatment. These samples were collected in serum separator tubes, left to clot at room temperature for 1 h, and then centrifuged at 3000 rpm at 4 °C for 20 min. The resulting supernatant sera were promptly stored at -80°C before subsequent analysis.","SAMPLE_TYPE":"Blood (serum)"},

"TREATMENT":{"TREATMENT_SUMMARY":"The samples detailed in this study did not undergo any treatment."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"An aliquot of 5uL serum was extracted by 50 µL of methanol. After vortexing for 10 s, samples were centrifuged for 2 min at 12,000 rpm to precipitate proteins, and the supernatant was collected for mass spectrometry-based metabolomics analysis."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Chromatography methods for serum extract","CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Thermo Dionex Ultimate 3000","COLUMN_NAME":"Waters ACQUITY UPLC BEH Amide (150 x 2.1mm,1.7um)","SOLVENT_A":"100% water; 0.1% formic acid; 5 mM ammonium acetate","SOLVENT_B":"90% acetonitrile + 10% water; 0.1% formic acid; 5 mM ammonium acetate","FLOW_GRADIENT":"0-0.5 min, 95% B; 0.5-11 min, 95-50% B; 11-14 min, 50% B; 14-14.5 min, 50-95% B; 14.5-20 min, 95% B","FLOW_RATE":"0.3 mL/min","COLUMN_TEMPERATURE":"30 °C","SAMPLE_INJECTION":"5 μL"},

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

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"POSITIVE","MS_COMMENTS":"Compound Discoverer 2.1 software (Thermo Fisher Scientific) was used for peak area integration.","CAPILLARY_TEMPERATURE":"250 °C","ION_SOURCE_TEMPERATURE":"200 °C","ION_SPRAY_VOLTAGE":"3.5 kV","SOURCE_TEMPERATURE":"200 °C","SPRAY_VOLTAGE":"3.5 kV","MS_RESULTS_FILE":"ST003189_AN005237_Results.txt UNITS:peak area Has m/z:Neutral masses Has RT:Yes RT units:Minutes"}

}