{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001420","ANALYSIS_ID":"AN002375","VERSION":"1","CREATED_ON":"July 8, 2020, 3:23 pm"},

"PROJECT":{"PROJECT_TITLE":"Metabolic biomarker signature to predict the risk of recurrent angina in remitted patients after percutaneous coronary intervention","PROJECT_TYPE":"Targeted metabolomic analysis","PROJECT_SUMMARY":"Multi-center targeted metabolomic analysis for plasma samples collected from patients with stable angina after percutaneous coronary intervention","INSTITUTE":"University of California, San Diego","LAST_NAME":"Cui","FIRST_NAME":"Song","ADDRESS":"9500 Gilman Drive, San Diego, CA, 92093, USA","EMAIL":"kli@ucsd.edu","PHONE":"8582304220"},

"STUDY":{"STUDY_TITLE":"Metabolomic analysis of patients with recurrent angina","STUDY_TYPE":"Case and control studies","STUDY_SUMMARY":"This is a prospective study. After an overnight fast, venous blood was collected from patients with PCI. The patients were discharged after the blood draw. They were followed up every 30 days for angina recurrence up to 270 days (9 months). The samples were grouped into two groups: recurrent angina and angina-free based on the follow-up results at 9 months.","INSTITUTE":"University of California, San Diego","LAST_NAME":"Cui","FIRST_NAME":"Song","ADDRESS":"9500 Gilman Drive, San Diego, CA, 92093, USA","EMAIL":"kli@ucsd.edu","PHONE":"8582304220","NUM_GROUPS":"2","TOTAL_SUBJECTS":"750","NUM_MALES":"365","NUM_FEMALES":"385"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","AGE_OR_AGE_RANGE":"59 ± 14.6","GENDER":"Male and female","HUMAN_ETHNICITY":"Asian","HUMAN_MEDICATIONS":"All with aspirin and clopidogrel","HUMAN_SMOKING_STATUS":"22.2% were smokers","HUMAN_INCLUSION_CRITERIA":"The inclusion criteria were hospitalized CAD patients with stable angina.","HUMAN_EXCLUSION_CRITERIA":"Patient with the lesion of > 90% stenosis or total occlusion, active inflammation (High sensitive C-reactive protein [hsCRP] >1.0 mg/dl), renal disease (serum creatinine > 3.0 mg/dl or ongoing hemodialysis), the onset of cancer in the previous five years, coronary artery bypass grafting, contraindications to iodine media, and severe hepatic insufficiency."},
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},
{
"Subject ID":"-",
"Sample ID":"S658",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S659",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S660",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S661",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S662",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S663",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S664",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S665",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S666",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S667",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S668",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S669",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S670",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S671",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S672",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S673",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S674",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S675",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S676",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S677",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S678",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S679",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S680",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S681",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S682",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S683",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S684",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S685",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S686",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S687",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S688",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S689",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S690",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S691",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S692",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S693",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S694",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S695",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S696",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S697",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S698",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S699",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S700",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S701",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S702",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S703",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S704",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S705",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S706",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S707",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S708",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S709",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S710",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S711",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S712",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S713",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S714",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S715",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S716",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S717",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S718",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S719",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S720",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S721",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S722",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S723",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S724",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S725",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S726",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S727",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S728",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S729",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S730",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S731",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S732",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S733",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S734",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S735",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S736",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S737",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S738",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S739",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S740",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S741",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S742",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S743",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S744",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S745",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S746",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S747",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S748",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S749",
"Factors":{"Disease":"Angina-free"}
},
{
"Subject ID":"-",
"Sample ID":"S750",
"Factors":{"Disease":"Angina-free"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"After an overnight fast, venous blood was collected from each patient at 48 h after PCI. Plasma was separated by centrifugation at 900 g for 10 minutes at room temperature within one hour of collection. The resulting fresh lithium-heparin plasma was transferred to new tubes and stored at -80 ˚C for further analysis.","SAMPLE_TYPE":"Blood (plasma)","COLLECTION_FREQUENCY":"Once at 48 h after percutaneous coronary intervention (PCI)","STORAGE_CONDITIONS":"-80℃","COLLECTION_VIALS":"Lithium-heparin tubes","COLLECTION_TUBE_TEMP":"Room temperature"},

"TREATMENT":{"TREATMENT_SUMMARY":"This is an observational cohort study. No treatment is involved."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Four volumes (400 µL) of prechilled (-20 ˚C) extraction buffer containing acetonitrile and methanol (50: 50, v/v) were added to 100 µL of plasma, vortexed vigorously, and incubated on crushed ice for 10 min. The mixture was then centrifuged at 16,000 g for 10 min at 4 ˚C. The supernatants containing the extracted metabolites were transferred to labeled cryotubes and stored at -80 ˚C for metabolomic analysis.","PROCESSING_STORAGE_CONDITIONS":"On ice","EXTRACT_STORAGE":"-80℃"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Metabolomic analysis was performed on a Shimadzu LC-20A ultra-high-performance liquid chromatography coupled with SCIEX QTRAP 6500+ triple quadrupole mass spectrometer (LC-MS/MS) using a broad-spectrum targeted metabolomic approach. Ten µL of the extract was injected into a 250 mm × 2.0 mm, 4 µm polymer-based NH2 HPLC column (Asahipak NH2P-40 2E, Showa Denko America, Inc., NY) held at 25°C for chromatographic separation. The mobile phase was solvent A: 95% water, 5% acetonitrile with 20 mM NH4OAC, and 20 mM NH4OH (pH 9.4); solvent B: 100% acetonitrile. Separation was achieved using the following gradient: 0-3.5 min: 95% B, 3.6-8 min: 85% B, 8.1-13 min: 75% B, 14-30 min: 0% B, 31-41 min: 95% B, 41.1 min: end. The flow rate was 250 µL/min.","CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Shimadzu 20AD","COLUMN_NAME":"Shodex ODP2 HP-4B 5um polymer (50 x 4.6mm)","FLOW_GRADIENT":"0-3.5 min: 95% B, 3.6-8 min: 85% B, 8.1-13 min: 75% B, 14-30 min: 0% B, 31-41 min: 95% B, 41.1 min: end.","FLOW_RATE":"250 µL/min","COLUMN_TEMPERATURE":"25 ℃","SOLVENT_A":"95% water, 5% acetonitrile with 20 mM NH4OH (pH 9.4, adjusted by formic acid)","SOLVENT_B":"100% ACN"},

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

"MS":{"INSTRUMENT_NAME":"ABI Sciex 6500 QTrap","INSTRUMENT_TYPE":"Triple quadrupole","MS_TYPE":"ESI","ION_MODE":"UNSPECIFIED","MS_COMMENTS":"A total of 606 metabolites covering the major metabolic pathways were targeted by scheduled multiple reaction monitoring (sMRM) under Analyst v1.6.2 software control in both negative and positive mode with rapid polarity switching (20 ms). Nitrogen was used for curtain gas (set to 30), collision gas (set to high), ion source gas 1 and 2 (set to 35). The source temperature was set to 500 ˚C. Spray voltage was set to -4500 V for negative mode and 5500 V for positive mode."},

"MS_METABOLITE_DATA":{
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ID":"86","KEGG ID":"C00632"},{"Metabolite":"CMP","PubChem ID":"6131","KEGG ID":"C00055"},{"Metabolite":"DL-O-Phosphoserine","PubChem ID":"106","KEGG ID":"C01005"},{"Metabolite":"Epinephrine","PubChem ID":"5816","KEGG ID":"C00788"},{"Metabolite":"dCMP","PubChem ID":"13945","KEGG ID":"C00239"},{"Metabolite":"Cysteine-S-sulfate","PubChem ID":"115015","KEGG ID":"C05824"},{"Metabolite":"dAMP","PubChem ID":"12599","KEGG ID":"C00360"},{"Metabolite":"2-Deoxyguanosine 5-monophosphate","PubChem ID":"-","KEGG ID":"-"},{"Metabolite":"dTMP","PubChem ID":"9700","KEGG ID":"C00364"},{"Metabolite":"Acetyl-CoA","PubChem ID":"444493","KEGG ID":"C00024"},{"Metabolite":"AMP","PubChem ID":"6083","KEGG ID":"C00020"},{"Metabolite":"FAD","PubChem ID":"643975","KEGG ID":"C00016"},{"Metabolite":"GMP","PubChem ID":"135398631","KEGG ID":"-"},{"Metabolite":"IMP","PubChem ID":"135398640","KEGG ID":"-"},{"Metabolite":"5-Methyltetrahydrofolic acid","PubChem ID":"135398561","KEGG ID":"-"},{"Metabolite":"UTP","PubChem ID":"6133","KEGG ID":"C00075"},{"Metabolite":"5-Hydroxyindoleacetic acid","PubChem ID":"1826","KEGG ID":"C05635"},{"Metabolite":"ATP","PubChem ID":"5957","KEGG ID":"C00002"},{"Metabolite":"3-Iodothyronamine","PubChem ID":"9950514","KEGG ID":"-"},{"Metabolite":"Homocitrulline","PubChem ID":"65072","KEGG ID":"C02427"},{"Metabolite":"Gly-Leu","PubChem ID":"92843","KEGG ID":"C02155"},{"Metabolite":"Adenosylcobalamin","PubChem ID":"-","KEGG ID":"C00194"}]
}

}