{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000617","ANALYSIS_ID":"AN000946","VERSION":"1","CREATED_ON":"June 5, 2017, 2:58 pm"},

"PROJECT":{"PROJECT_TITLE":"Clinical validation for the utility of targeted metabolomic method in chronic fatigue syndrome","PROJECT_TYPE":"Plasma samples","PROJECT_SUMMARY":"Chronic fatigue syndrome (CFS) is a complex, multisystem disease that has affected more than 2 million people in the United States. No biochemical diagnostic lab test is currently available.As a practical test of the reproducibility of our new metabolomic method, we reanalyzed 40 samples from an earlier CFS study","INSTITUTE":"University of California, San Diego","DEPARTMENT":"Department of Medicine","LAST_NAME":"Naviaux","FIRST_NAME":"Robert","ADDRESS":"214 Dickinson St., Bldg CTF, Rm C102, San Diego, CA, 92103, USA","EMAIL":"naviaux@ucsd.edu","PHONE":"619-543-2904"},

"STUDY":{"STUDY_TITLE":"Validation of the application of targeted metabolomic appraoch in the diagnosis of CFS","STUDY_TYPE":"Plasma metabolomic profiling","STUDY_SUMMARY":"This study was to validate the utility of the developed targeted metabolomic method in the diagnosis of chronic fatigue syndrome (CFS). Clinical validation consisted of a cohort of 20 male CFS (53 ± 2.8 years old, mean ± SEM, range 21-67 y) and 18 male controls (53 ± 3.5 years old, mean ± SEM, range 23-69 y), who were enrolled in a previous study (Naviaux et al. 2016). These plasma samples were stored in -80 ºC for about 1.5 years and reanalyzed on a different LC-MS/MS system by a different investigator.","INSTITUTE":"University of California, San Diego","DEPARTMENT":"Department of Medicine","LABORATORY":"The Mitochondrial and Metabolic Disease Center","LAST_NAME":"Naviaux","FIRST_NAME":"Robert","ADDRESS":"214 Dikinson Street, CTF-C102, San Diego, CA, 92103","EMAIL":"rnaviaux@ucsd.edu","PHONE":"619-993-2904","NUM_GROUPS":"2","TOTAL_SUBJECTS":"38","NUM_MALES":"38","STUDY_COMMENTS":"These plasma samples were stored in -80 ºC for about 1.5 years and reanalyzed on a different LC-MS/MS system by a different investigator."},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","AGE_OR_AGE_RANGE":"53 ± 3.5 (23-69 yr)","GENDER":"Male","HUMAN_ETHNICITY":"White/non-Hispanic"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"M56MF_003",
"Factors":{"Treatment":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"M66CC_039",
"Factors":{"Treatment":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"M65WA_030",
"Factors":{"Treatment":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"M54MD_004",
"Factors":{"Treatment":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"M27RW_001",
"Factors":{"Treatment":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"M37AF_034",
"Factors":{"Treatment":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"M46MP_010",
"Factors":{"Treatment":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"M23CV_036",
"Factors":{"Treatment":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"M26JC_040",
"Factors":{"Treatment":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"M47WA_009",
"Factors":{"Treatment":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"M58JG_031",
"Factors":{"Treatment":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"M58RN_007",
"Factors":{"Treatment":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"M59JM_035",
"Factors":{"Treatment":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"M62JR_041",
"Factors":{"Treatment":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"M63RD_029",
"Factors":{"Treatment":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"M64EG_032",
"Factors":{"Treatment":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"M67NN_033",
"Factors":{"Treatment":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"M69JB_037",
"Factors":{"Treatment":"Control"}
},
{
"Subject ID":"-",
"Sample ID":"209_CFS",
"Factors":{"Treatment":"CFS"}
},
{
"Subject ID":"-",
"Sample ID":"219_CFS",
"Factors":{"Treatment":"CFS"}
},
{
"Subject ID":"-",
"Sample ID":"205_CFS",
"Factors":{"Treatment":"CFS"}
},
{
"Subject ID":"-",
"Sample ID":"206_CFS",
"Factors":{"Treatment":"CFS"}
},
{
"Subject ID":"-",
"Sample ID":"201_CFS",
"Factors":{"Treatment":"CFS"}
},
{
"Subject ID":"-",
"Sample ID":"202_CFS",
"Factors":{"Treatment":"CFS"}
},
{
"Subject ID":"-",
"Sample ID":"207_CFS",
"Factors":{"Treatment":"CFS"}
},
{
"Subject ID":"-",
"Sample ID":"210_CFS",
"Factors":{"Treatment":"CFS"}
},
{
"Subject ID":"-",
"Sample ID":"211_CFS",
"Factors":{"Treatment":"CFS"}
},
{
"Subject ID":"-",
"Sample ID":"213_CFS",
"Factors":{"Treatment":"CFS"}
},
{
"Subject ID":"-",
"Sample ID":"214_CFS",
"Factors":{"Treatment":"CFS"}
},
{
"Subject ID":"-",
"Sample ID":"215_CFS",
"Factors":{"Treatment":"CFS"}
},
{
"Subject ID":"-",
"Sample ID":"218_CFS",
"Factors":{"Treatment":"CFS"}
},
{
"Subject ID":"-",
"Sample ID":"221_CFS",
"Factors":{"Treatment":"CFS"}
},
{
"Subject ID":"-",
"Sample ID":"223_CFS",
"Factors":{"Treatment":"CFS"}
},
{
"Subject ID":"-",
"Sample ID":"225_CFS",
"Factors":{"Treatment":"CFS"}
},
{
"Subject ID":"-",
"Sample ID":"224_CFS",
"Factors":{"Treatment":"CFS"}
},
{
"Subject ID":"-",
"Sample ID":"231_CFS",
"Factors":{"Treatment":"CFS"}
},
{
"Subject ID":"-",
"Sample ID":"228_CFS",
"Factors":{"Treatment":"CFS"}
},
{
"Subject ID":"-",
"Sample ID":"208_CFS",
"Factors":{"Treatment":"CFS"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Blood samples from 18 male subjects with chronic fatigue syndrome and 20 age and sex matched controls were collected. Plasma was prepared according to the standard protocol. The metabolites were extracted from","SAMPLE_TYPE":"Blood","COLLECTION_METHOD":"Lithium-heparin vacutainer tubes","STORAGE_CONDITIONS":"-80 C","COLLECTION_VIALS":"Lithium-heparin vacutainer tubes","COLLECTION_TUBE_TEMP":"-80 C","BLOOD_SERUM_OR_PLASMA":"Plasma"},

"TREATMENT":{"TREATMENT_SUMMARY":"No treatment. There are only two groups: control and disease group (Chronic fatigue syndrome)"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Metabolites from plasma were extracted using pre-chilled methanol/acetonitrile (50:50)","EXTRACTION_METHOD":"Typically, 90 μl of plasma was thawed on ice and mixed with 5 μl of isotope standards and incubated for 10 min at 20°C to permit small molecules and vitamins in the internal standards to associate with plasma binding proteins. Macromolecules (protein, DNA, RNA, glycans, etc.) were precipitated by extraction with 4 volumes (400 μl) of cold (-20°C), acetonitrile:methanol (50:50) and incubated on crushed ice for 10 min, then removed by centrifugation at 16,000g x 10 min at 4°C. The supernatants containing the extracted metabolites and internal standards were transferred to labeled cryotubes and stored at -80°C for LCMS/MS analysis.","EXTRACT_STORAGE":"-80","SAMPLE_DERIVATIZATION":"No","SAMPLE_SPIKING":"25-35 commercial stable isotope internal standards, and 57 stable isotope internal standards that were custom-synthesized in E. coli and S. cerevisiae by metabolic labeling with 13C-glucose and 13C bicarbonate"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"hydrophilic interaction chromatography (HILIC) on shodex column","CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Shimadzu 20AD","COLUMN_NAME":"Shodex NH2P-40 2E (250 mm × 2.0 mm)","FLOW_GRADIENT":"0-3.5 min: 95%B, 3.6-8 min: 85% B, 8.1-13 min: 75% B, 13.5–35 min: 0% B, 36–46 min: 95% B, 46.1 min: end.","FLOW_RATE":"0.2 ml/min","COLUMN_TEMPERATURE":"25 C","SOLVENT_A":"95% water with 20 mM (NH4)2CO3, 5% acetonitrile, and 38 mM NH4OH, final pH 9.8","SOLVENT_B":"100% acetonitrile","COLUMN_PRESSURE":"900~2800 psi","INJECTION_TEMPERATURE":"room temperature","ANALYTICAL_TIME":"46.1 min","OVEN_TEMPERATURE":"25 C","SAMPLE_LOOP_SIZE":"10 ul","SAMPLE_SYRINGE_SIZE":"100 ul"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","LABORATORY_NAME":"Naviaux Lab in UCSD","OPERATOR_NAME":"K.L","SOFTWARE_VERSION":"Analyst 1.6.2"},

"MS":{"MS_COMMENTS":"-","INSTRUMENT_NAME":"ABI Sciex 5500 QTrap","INSTRUMENT_TYPE":"Triple quadrupole","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","COLLISION_ENERGY":"Compound-specific","COLLISION_GAS":"High","ION_SOURCE_TEMPERATURE":"500 C","ION_SPRAY_VOLTAGE":"-4500","IONIZATION":"ESI","MASS_ACCURACY":"0.1 Da","SCANNING":"MRM"},

"MS_METABOLITE_DATA":{
"Units":"AUC",

"Data":[{"Metabolite":"12-HETE","M56MF_003":"385000.00","M66CC_039":"23500.00","M65WA_030":"150000.00","M54MD_004":"60400.00","M27RW_001":"37000.00","M37AF_034":"27400.00","M46MP_010":"147000.00","M23CV_036":"571000.00","M26JC_040":"207000.00","M47WA_009":"42200.00","M58JG_031":"94800.00","M58RN_007":"127000.00","M59JM_035":"197000.00","M62JR_041":"27200.00","M63RD_029":"191000.00","M64EG_032":"134000.00","M67NN_033":"150000.00","M69JB_037":"86100.00","209_CFS":"74500.00","219_CFS":"45100.00","205_CFS":"140000.00","206_CFS":"317000.00","201_CFS":"52500.00","202_CFS":"83900.00","207_CFS":"132000.00","210_CFS":"22700.00","211_CFS":"109000.00","213_CFS":"111000.00","214_CFS":"185000.00","215_CFS":"223000.00","218_CFS":"183000.00","221_CFS":"86200.00","223_CFS":"52300.00","225_CFS":"373000.00","224_CFS":"52800.00","231_CFS":"24200.00","228_CFS":"64800.00","208_CFS":"188000.00"},{"Metabolite":"13S-hydroxyoctadecadienoic acid","M56MF_003":"609000.00","M66CC_039":"835000.00","M65WA_030":"1510000.00","M54MD_004":"486000.00","M27RW_001":"8330000.00","M37AF_034":"476000.00","M46MP_010":"1780000.00","M23CV_036":"584000.00","M26JC_040":"958000.00","M47WA_009":"493000.00","M58JG_031":"3050000.00","M58RN_007":"826000.00","M59JM_035":"378000.00","M62JR_041":"3270000.00","M63RD_029":"5340000.00","M64EG_032":"1070000.00","M67NN_033":"499000.00","M69JB_037":"922000.00","209_CFS":"1000000.00","219_CFS":"1810000.00","205_CFS":"1470000.00","206_CFS":"457000.00","201_CFS":"1040000.00","202_CFS":"1430000.00","207_CFS":"17600000.00","210_CFS":"2570000.00","211_CFS":"1410000.00","213_CFS":"2270000.00","214_CFS":"488000.00","215_CFS":"733000.00","218_CFS":"2640000.00","221_CFS":"1510000.00","223_CFS":"1130000.00","225_CFS":"858000.00","224_CFS":"507000.00","231_CFS":"412000.00","228_CFS":"1740000.00","208_CFS":"2160000.00"},{"Metabolite":"2,3-Diphosphoglyceric acid","M56MF_003":"66100.00","M66CC_039":"57800.00","M65WA_030":"58300.00","M54MD_004":"75400.00","M27RW_001":"72700.00","M37AF_034":"99000.00","M46MP_010":"90500.00","M23CV_036":"65300.00","M26JC_040":"93600.00","M47WA_009":"98300.00","M58JG_031":"85400.00","M58RN_007":"87700.00","M59JM_035":"87600.00","M62JR_041":"80400.00","M63RD_029":"51200.00","M64EG_032":"55100.00","M67NN_033":"83300.00","M69JB_037":"71200.00","209_CFS":"68900.00","219_CFS":"71700.00","205_CFS":"81900.00","206_CFS":"76500.00","201_CFS":"71200.00","202_CFS":"97800.00","207_CFS":"82400.00","210_CFS":"80900.00","211_CFS":"57000.00","213_CFS":"69200.00","214_CFS":"58500.00","215_CFS":"85300.00","218_CFS":"59800.00","221_CFS":"80700.00","223_CFS":"92900.00","225_CFS":"112000.00","224_CFS":"83400.00","231_CFS":"54200.00","228_CFS":"81300.00","208_CFS":"87700.00"},{"Metabolite":"20-Hydroxyeicosatetraenoic acid","M56MF_003":"279000.00","M66CC_039":"82100.00","M65WA_030":"194000.00","M54MD_004":"182000.00","M27RW_001":"130000.00","M37AF_034":"93100.00","M46MP_010":"153000.00","M23CV_036":"435000.00","M26JC_040":"204000.00","M47WA_009":"114000.00","M58JG_031":"110000.00","M58RN_007":"135000.00","M59JM_035":"172000.00","M62JR_041":"129000.00","M63RD_029":"192000.00","M64EG_032":"159000.00","M67NN_033":"129000.00","M69JB_037":"128000.00","209_CFS":"98500.00","219_CFS":"134000.00","205_CFS":"138000.00","206_CFS":"264000.00","201_CFS":"114000.00","202_CFS":"234000.00","207_CFS":"152000.00","210_CFS":"128000.00","211_CFS":"132000.00","213_CFS":"127000.00","214_CFS":"213000.00","215_CFS":"152000.00","218_CFS":"180000.00","221_CFS":"176000.00","223_CFS":"165000.00","225_CFS":"316000.00","224_CFS":"162000.00","231_CFS":"107000.00","228_CFS":"131000.00","208_CFS":"280000.00"},{"Metabolite":"2-Hydroxy-3-methylbutyric acid","M56MF_003":"27500000.00","M66CC_039":"32700000.00","M65WA_030":"21400000.00","M54MD_004":"29600000.00","M27RW_001":"56400000.00","M37AF_034":"39600000.00","M46MP_010":"28900000.00","M23CV_036":"47400000.00","M26JC_040":"59100000.00","M47WA_009":"59600000.00","M58JG_031":"20200000.00","M58RN_007":"41900000.00","M59JM_035":"27000000.00","M62JR_041":"21700000.00","M63RD_029":"32300000.00","M64EG_032":"44000000.00","M67NN_033":"61300000.00","M69JB_037":"23900000.00","209_CFS":"31000000.00","219_CFS":"19500000.00","205_CFS":"33500000.00","206_CFS":"35200000.00","201_CFS":"35700000.00","202_CFS":"25200000.00","207_CFS":"24700000.00","210_CFS":"30300000.00","211_CFS":"39800000.00","213_CFS":"12900000.00","214_CFS":"40100000.00","215_CFS":"32800000.00","218_CFS":"17700000.00","221_CFS":"15600000.00","223_CFS":"15300000.00","225_CFS":"28400000.00","224_CFS":"29600000.00","231_CFS":"27900000.00","228_CFS":"22600000.00","208_CFS":"19900000.00"},{"Metabolite":"2-Hydroxyglutarate","M56MF_003":"1110000.00","M66CC_039":"718000.00","M65WA_030":"597000.00","M54MD_004":"950000.00","M27RW_001":"934000.00","M37AF_034":"616000.00","M46MP_010":"554000.00","M23CV_036":"948000.00","M26JC_040":"574000.00","M47WA_009":"625000.00","M58JG_031":"652000.00","M58RN_007":"725000.00","M59JM_035":"827000.00","M62JR_041":"598000.00","M63RD_029":"671000.00","M64EG_032":"824000.00","M67NN_033":"776000.00","M69JB_037":"547000.00","209_CFS":"732000.00","219_CFS":"763000.00","205_CFS":"724000.00","206_CFS":"816000.00","201_CFS":"792000.00","202_CFS":"1000000.00","207_CFS":"753000.00","210_CFS":"466000.00","211_CFS":"543000.00","213_CFS":"640000.00","214_CFS":"706000.00","215_CFS":"621000.00","218_CFS":"745000.00","221_CFS":"441000.00","223_CFS":"588000.00","225_CFS":"535000.00","224_CFS":"695000.00","231_CFS":"721000.00","228_CFS":"432000.00","208_CFS":"835000.00"},{"Metabolite":"2-Isopropylmalic acid","M56MF_003":"307000.00","M66CC_039":"222000.00","M65WA_030":"319000.00","M54MD_004":"224000.00","M27RW_001":"230000.00","M37AF_034":"156000.00","M46MP_010":"267000.00","M23CV_036":"91200.00","M26JC_040":"139000.00","M47WA_009":"143000.00","M58JG_031":"494000.00","M58RN_007":"193000.00","M59JM_035":"135000.00","M62JR_041":"205000.00","M63RD_029":"287000.00","M64EG_032":"245000.00","M67NN_033":"239000.00","M69JB_037":"893000.00","209_CFS":"214000.00","219_CFS":"337000.00","205_CFS":"191000.00","206_CFS":"181000.00","201_CFS":"226000.00","202_CFS":"3780000.00","207_CFS":"203000.00","210_CFS":"563000.00","211_CFS":"673000.00","213_CFS":"293000.00","214_CFS":"150000.00","215_CFS":"165000.00","218_CFS":"301000.00","221_CFS":"107000.00","223_CFS":"131000.00","225_CFS":"180000.00","224_CFS":"124000.00","231_CFS":"96000.00","228_CFS":"516000.00","208_CFS":"637000.00"},{"Metabolite":"2-Ketobutyric acid","M56MF_003":"61700000.00","M66CC_039":"61900000.00","M65WA_030":"62900000.00","M54MD_004":"61000000.00","M27RW_001":"61000000.00","M37AF_034":"60700000.00","M46MP_010":"63400000.00","M23CV_036":"62300000.00","M26JC_040":"58400000.00","M47WA_009":"58000000.00","M58JG_031":"56000000.00","M58RN_007":"57400000.00","M59JM_035":"55700000.00","M62JR_041":"55400000.00","M63RD_029":"56400000.00","M64EG_032":"54100000.00","M67NN_033":"52500000.00","M69JB_037":"53800000.00","209_CFS":"62700000.00","219_CFS":"57900000.00","205_CFS":"58200000.00","206_CFS":"60500000.00","201_CFS":"59600000.00","202_CFS":"59800000.00","207_CFS":"57900000.00","210_CFS":"54200000.00","211_CFS":"57600000.00","213_CFS":"54100000.00","214_CFS":"54400000.00","215_CFS":"54500000.00","218_CFS":"56700000.00","221_CFS":"55000000.00","223_CFS":"55300000.00","225_CFS":"54000000.00","224_CFS":"51400000.00","231_CFS":"52600000.00","228_CFS":"54200000.00","208_CFS":"63600000.00"},{"Metabolite":"2-Ketohexanoic 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}