{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002244","ANALYSIS_ID":"AN003663","VERSION":"1","CREATED_ON":"August 8, 2022, 7:10 am"},

"PROJECT":{"PROJECT_TITLE":"Multi-omics study of Friedreich's ataxia (FRDA)","PROJECT_TYPE":"Untargeted and targeted (PRM) analysis","PROJECT_SUMMARY":"Multi-omics study of plasma samples from FRDA patients and healthy controls","INSTITUTE":"University of Pennsylvania","LAST_NAME":"Wang","FIRST_NAME":"Dezhen","ADDRESS":"421 Curie Blvd, Philadelphia, PA, 19104, USA","EMAIL":"dezhen.wang@pennmedicine.upenn.edu","PHONE":"5312185610"},

"STUDY":{"STUDY_TITLE":"Metabolomics analysis of Friedreich's ataxia (FRDA) (part I)","STUDY_TYPE":"Untargeted and targeted (PRM) analysis","STUDY_SUMMARY":"Friedreich’s Ataxia (FRDA) is an autosomal neurodegenerative disease caused by the deficiency of protein frataxin. Frataxin functions in the assembly of iron-sulfur clusters that are important for iron homeostasis and metabolic functions. To identify metabolic features that can be used for potential biomarkers in FRDA plasma, we performed a targeted multi-omics (metabolomics, lipidomics, and proteomics) analysis using discovery-validation cohort design. Muti-omics analysis revealed that FRDA patients had dysregulated sphingolipid metabolism, phospholipid metabolism, citric acid cycle, amino acid metabolism, and apolipoprotein metabolism. Sphingolipid dysfunctions were revealed by decreased very long chain ceramides but unchanged long chain ceramides in FRDA plasma, which resulted in the increased ratio of long chain ceramides to very long chain ceramides. Decreased very long chain ceramides distinguished FRDA patients from healthy controls and showed good predictive capacities with AUC values from 0.75 to 0.85. Furthermore, by performing lipidomic and stable isotope tracing experiment in induced pluripotent stem cell differentiated cardiomyocytes (iPSC-CMs, we demonstrated that frataxin deficiency affected ceramide synthase (CerS2), and preferentially enriched long chain ceramides and depleted very long chain ceramides. Moreover, ceramide metabolism was differentially regulated in a tissue-specific manner. Finally, machine learning model increased the prediction of FRDA using the combination of three metabolites (AUC > 0.9). In conclusion, decreased very long chain ceramides are potential biomarkers and therapeutic target in FRDA patients.","INSTITUTE":"University of Pennsylvania","LAST_NAME":"Wang","FIRST_NAME":"Dezhen","ADDRESS":"421 Curie Blvd, Philadelphia, PA, 19104, USA","EMAIL":"dezhen.wang@pennmedicine.upenn.edu","PHONE":"5312185610"},

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"Additional sample data":{"RAW_FILE_NAME":"Carrier_Positive_P-26.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control_Positive_OP_14",
"Factors":{"Group":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control_Positive_OP_14.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control_Positive_OP_15",
"Factors":{"Group":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control_Positive_OP_15.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control_Positive_OP_16",
"Factors":{"Group":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control_Positive_OP_16.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control_Positive_OP_17",
"Factors":{"Group":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control_Positive_OP_17.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control_Positive_OP_18",
"Factors":{"Group":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control_Positive_OP_18.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control_Positive_OP_19",
"Factors":{"Group":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control_Positive_OP_19.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control_Positive_OP_35",
"Factors":{"Group":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control_Positive_OP_35.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control_Positive_OP_40",
"Factors":{"Group":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control_Positive_OP_40.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control_Positive_OP_41",
"Factors":{"Group":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control_Positive_OP_41.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control_Positive_OP_42",
"Factors":{"Group":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control_Positive_OP_42.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control_Positive_OP_8",
"Factors":{"Group":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control_Positive_OP_8.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control_Positive_OP_9",
"Factors":{"Group":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control_Positive_OP_9.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control_Positive_P-01",
"Factors":{"Group":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control_Positive_P-01.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control_Positive_P-02",
"Factors":{"Group":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control_Positive_P-02.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control_Positive_P-03",
"Factors":{"Group":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control_Positive_P-03.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control_Positive_P-04",
"Factors":{"Group":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control_Positive_P-04.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control_Positive_P-05",
"Factors":{"Group":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control_Positive_P-05.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control_Positive_P-06",
"Factors":{"Group":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control_Positive_P-06.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control_Positive_P-07",
"Factors":{"Group":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control_Positive_P-07.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control_Positive_P-08",
"Factors":{"Group":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control_Positive_P-08.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control_Positive_P-09",
"Factors":{"Group":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control_Positive_P-09.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control_Positive_P-10",
"Factors":{"Group":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control_Positive_P-10.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control_Positive_P-11",
"Factors":{"Group":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control_Positive_P-11.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control_Positive_P-12",
"Factors":{"Group":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control_Positive_P-12.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control_Positive_P-13",
"Factors":{"Group":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control_Positive_P-13.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Control_Positive_P-14",
"Factors":{"Group":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control_Positive_P-14.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_OP_1",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_OP_1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_OP_10",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_OP_10.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_OP_12",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_OP_12.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_OP_13",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_OP_13.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_OP_2",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_OP_2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_OP_20",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_OP_20.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_OP_22",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_OP_22.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_OP_23",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_OP_23.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_OP_24",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_OP_24.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_OP_25",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_OP_25.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_OP_26",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_OP_26.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_OP_27",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_OP_27.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_OP_28",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_OP_28.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_OP_29",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_OP_29.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_OP_3",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_OP_3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_OP_30",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_OP_30.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_OP_31",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_OP_31.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_OP_32",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_OP_32.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_OP_33",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_OP_33.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_OP_34",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_OP_34.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_OP_37",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_OP_37.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_OP_39",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_OP_39.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_OP_4",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_OP_4.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_OP_5",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_OP_5.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_OP_6",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_OP_6.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_OP_7",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_OP_7.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-27",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-27.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-28",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-28.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-29",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-29.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-30",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-30.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-31",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-31.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-32",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-32.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-33",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-33.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-34",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-34.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-35",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-35.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-36",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-36.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-37",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-37.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-38",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-38.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-39",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-39.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-40",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-40.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-41",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-41.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-42",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-42.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-43",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-43.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-44",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-44.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-45",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-45.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-46",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-46.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-47",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-47.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-48",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-48.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-49",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-49.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-50",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-50.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-51",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-51.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-52",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-52.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-53",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-53.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-54",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-54.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-55",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-55.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-56",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-56.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-57",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-57.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-58",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-58.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Patient_Positive_P-59",
"Factors":{"Group":"Patient"},
"Additional sample data":{"RAW_FILE_NAME":"Patient_Positive_P-59.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Positive_QC_1",
"Factors":{"Group":"-"},
"Additional sample data":{"RAW_FILE_NAME":"Positive_QC_1.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Positive_QC_10",
"Factors":{"Group":"-"},
"Additional sample data":{"RAW_FILE_NAME":"Positive_QC_10.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Positive_QC_11",
"Factors":{"Group":"-"},
"Additional sample data":{"RAW_FILE_NAME":"Positive_QC_11.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Positive_QC_12",
"Factors":{"Group":"-"},
"Additional sample data":{"RAW_FILE_NAME":"Positive_QC_12.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Positive_QC_13",
"Factors":{"Group":"-"},
"Additional sample data":{"RAW_FILE_NAME":"Positive_QC_13.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Positive_QC_14",
"Factors":{"Group":"-"},
"Additional sample data":{"RAW_FILE_NAME":"Positive_QC_14.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Positive_QC_15",
"Factors":{"Group":"-"},
"Additional sample data":{"RAW_FILE_NAME":"Positive_QC_15.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Positive_QC_16",
"Factors":{"Group":"-"},
"Additional sample data":{"RAW_FILE_NAME":"Positive_QC_16.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Positive_QC_2",
"Factors":{"Group":"-"},
"Additional sample data":{"RAW_FILE_NAME":"Positive_QC_2.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Positive_QC_3",
"Factors":{"Group":"-"},
"Additional sample data":{"RAW_FILE_NAME":"Positive_QC_3.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Positive_QC_4",
"Factors":{"Group":"-"},
"Additional sample data":{"RAW_FILE_NAME":"Positive_QC_4.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Positive_QC_5",
"Factors":{"Group":"-"},
"Additional sample data":{"RAW_FILE_NAME":"Positive_QC_5.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Positive_QC_6",
"Factors":{"Group":"-"},
"Additional sample data":{"RAW_FILE_NAME":"Positive_QC_6.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Positive_QC_7",
"Factors":{"Group":"-"},
"Additional sample data":{"RAW_FILE_NAME":"Positive_QC_7.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Positive_QC_8",
"Factors":{"Group":"-"},
"Additional sample data":{"RAW_FILE_NAME":"Positive_QC_8.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Positive_QC_9",
"Factors":{"Group":"-"},
"Additional sample data":{"RAW_FILE_NAME":"Positive_QC_9.raw"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Venous blood was drawn in 8.5 mL purple cap Vacutainer EDTA tubes and gently invert to mix. Plasma was collected after centrifugation at 1000 g for 15 min. All samples were immediately aliquoted to Eppendorf tubes and frozen at -80 ºC until analysis.","SAMPLE_TYPE":"Blood (plasma)","STORAGE_CONDITIONS":"-80℃"},

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

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"20 μL plasma, was mixed with 30 μL internal standard working solution, and extracted with 200 μL methanol for 10 min, and precipitated protein at -20℃ for 1h. After centrifugation at 14000xg for 10 min at 4 ℃, the supernatant was transferred into a new tube, dried under nitrogen, and resuspended in 50 μL acetonitrile/water (75/25, v/v). 5 μL of each sample was combined to make a pooled quality control (QC) sample and ran every ten samples in the long sequence to monitor retention time and signal intensity drift. The remaining samples (30 μL) were transferred into injection vials for metabolomic analysis."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Thermo Dionex Ultimate 3000","COLUMN_NAME":"Ascentis® Express HILIC HPLC column (2.1 mm x 150 mm, 2.7 µm)","FLOW_GRADIENT":"10% B for 2 min, and ramped to 30% B in 8 min, and ramped to 100 % B in 5 min, and maintained at 100 % B for 3 min, and back to initial 10 % B in 1 min, and equilibrate at initial condition for 7 min.","FLOW_RATE":"0.25 ml/min","COLUMN_TEMPERATURE":"35","SOLVENT_A":"95% acetonitrile/5% water with 10 mM ammonium acetate and 0.1% acetic acid","SOLVENT_B":"95% water/5% acetonitrile with 10 mM ammonium acetate and 0.1% acetic acid","INJECTION_TEMPERATURE":"4","ANALYTICAL_TIME":"26min"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","OPERATOR_NAME":"Dezhen Wang","DATA_FORMAT":"raw"},

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive HF hybrid Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"POSITIVE","MS_COMMENTS":"Samples were analyzed using a Q Exactive HF (QE-HF) (Thermo Scientific, Waltham, MA) equipped with a heated electro-spray ionization (HESI) source operated in both positive and negative ion mode. To build up metabolite spectral library for targeted analysis, we ran the pooled QC samples in full scan/ddMS2 mode (untargeted metabolomics). The Full Scan settings were as follows: AGC target, 1e6; Maximum IT, 200 ms; scan range, 60 to 900 m/z. Top 20 MS/MS spectral (dd-MS2) @ 15000 were generated with AGC target = 2e5, Maximum IT=25 ms, and (N)CE/stepped nce = 20, 30, 40v. Metabolites detection and identification were performed using Compound Discovery 2.1 (Thermo Scientific, Waltham, MA) by searching against online database (mzCloud) and in-house database built on Sigma metabolomics library (LSMLS, Sigma-Aldrich) (mzValut). Well annotated metabolites (MS spectral match and retention time match) were used to generate an inclusion list (Supplementary Table 3) for targeted PRM analysis. Final data acquisition was performed in Full scan + PRM modes. The PRM settings were as follows: resolution = 15000, AGC target = 2e5, Maximum IT=25 ms, loop count = 20, isolation window = 2.0, (N)CE was optimized for each metabolite.","CAPILLARY_TEMPERATURE":"325","SPRAY_VOLTAGE":"3500"},

"MS_METABOLITE_DATA":{
"Units":"intensity",

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}

}