{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000136","ANALYSIS_ID":"AN000218","VERSION":"1","CREATED_ON":"2016-09-17"},

"PROJECT":{"PROJECT_TITLE":"NIST lipidomics intralaboratory study","PROJECT_TYPE":"Lipidomics, targeted","PROJECT_SUMMARY":"Relative quantities of lipids were compared between three different human serum sets and compared to the results of other laboratories. Human serum samples pooled from people who had either ingested fish oil supplements, flax seed, or for the last month. NIST SRM 1950 human pooled blood plasma was used for control and method development. Inidvidual lipids among several classes were including phosphoglycerolipids, triacylglycerides, diacylglycerides, cholesterol and cholesteryl esters.","INSTITUTE":"University of Florida","DEPARTMENT":"College of Medicine, Department of pathology, immunology, and laboratory","LABORATORY":"Biomedical Mass Spectrometry Lab","LAST_NAME":"Garrett","FIRST_NAME":"Timothy","ADDRESS":"-","EMAIL":"tgarrett@ufl.edu","PHONE":"-","FUNDING_SOURCE":"National Institutes of Health"},

"STUDY":{"STUDY_TITLE":"NIST lipidomics intralaboratory study","STUDY_TYPE":"Diet comparison","STUDY_SUMMARY":"Targeted lipids were quantified and compared to the quantities of other labs the nation. Comparisons were between pooled serum from humans who have consumed seed for the past month, pooled serums from humans who have consumed fish oil the last month, and pooled serum from humans who have not consumed either flax or fish oil for the past month. Pooled samples were prepared in triplicate.","INSTITUTE":"University of Florida","DEPARTMENT":"College of Medicine, Department of Pathology, Immunology, and Laboratory","LABORATORY":"Biomedical Mass Spectometry Lab","LAST_NAME":"Patterson","FIRST_NAME":"Rainey","ADDRESS":"-","EMAIL":"rpatterson@chem.ufl.edu","PHONE":"-","NUM_GROUPS":"4","TOTAL_SUBJECTS":"12"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"SRM2378 1_A",
"Factors":{"Diet":"control"}
},
{
"Subject ID":"-",
"Sample ID":"SRM2378 1_B",
"Factors":{"Diet":"control"}
},
{
"Subject ID":"-",
"Sample ID":"SRM2378 1_C",
"Factors":{"Diet":"control"}
},
{
"Subject ID":"-",
"Sample ID":"SRM2378 3_A",
"Factors":{"Diet":"fish oil"}
},
{
"Subject ID":"-",
"Sample ID":"SRM2378 3_B",
"Factors":{"Diet":"fish oil"}
},
{
"Subject ID":"-",
"Sample ID":"SRM2378 3_C",
"Factors":{"Diet":"fish oil"}
},
{
"Subject ID":"-",
"Sample ID":"SRM2378 2_A",
"Factors":{"Diet":"flax seed"}
},
{
"Subject ID":"-",
"Sample ID":"SRM2378 2_B",
"Factors":{"Diet":"flax seed"}
},
{
"Subject ID":"-",
"Sample ID":"SRM2378 2_C",
"Factors":{"Diet":"flax seed"}
},
{
"Subject ID":"-",
"Sample ID":"SRM 1950_A",
"Factors":{"Diet":"QC"}
},
{
"Subject ID":"-",
"Sample ID":"SRM 1950_B",
"Factors":{"Diet":"QC"}
},
{
"Subject ID":"-",
"Sample ID":"SRM 1950_C",
"Factors":{"Diet":"QC"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"-","COLLECTION_PROTOCOL_ID":"SOP_LE_Matyash","COLLECTION_PROTOCOL_FILENAME":"SOP_LE_02_Matyash_RP_NIST.pdf","SAMPLE_TYPE":"blood","STORAGE_CONDITIONS":"-80C"},

"TREATMENT":{"TREATMENT_SUMMARY":"-"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"MTBE lipid extraction","SAMPLEPREP_PROTOCOL_ID":"SOP_LE_Matyash","SAMPLEPREP_PROTOCOL_FILENAME":"SOP_LE_02_Matyash_RP_NIST.pdf","PROCESSING_STORAGE_CONDITIONS":"On ice","EXTRACTION_METHOD":"MTBE","SAMPLE_RESUSPENSION":"40 uL isopropanol","SAMPLE_SPIKING":"Internal standards listed in protocol","ORGAN":"blodo plasma"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Reverse phase","CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Thermo Q Exactive Orbitrap","COLUMN_NAME":"Waters Acquity BEH C18 (50 x 2.1mm, 1.7um)","METHODS_FILENAME":"m_lipids_AIF_pos","COLUMN_PRESSURE":"800 bar (max)","COLUMN_TEMPERATURE":"35","FLOW_GRADIENT":"none","FLOW_RATE":"0.5 mL/min","INJECTION_TEMPERATURE":"4 C","SAMPLE_INJECTION":"3 uL for pos mode, 10 uL for neg mode","SOLVENT_A":"60:40 acetonitrile:water 10 mM ammonium formate, 0.1% formic acid","SOLVENT_B":"90:8:2 isopropanol:acetonitrile:water, 10 mM ammonium formate, 0.1% formic acid","ANALYTICAL_TIME":"20 min","CAPILLARY_VOLTAGE":"50 C","RUNNING_VOLTAGE":"3.5 kV","RANDOMIZATION_ORDER":"3b,1b,1c,3c,2c,2a,2b,1a,3a"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","LABORATORY_NAME":"Biomedical Mass Spectrometry Lab","ACQUISITION_DATE":"12/16-17/2014","ACQUISITION_PARAMETERS_FILE":"QE1_REP_34_sequence","SOFTWARE_VERSION":"Xcalibur","OPERATOR_NAME":"Rainey Patterson","DETECTOR_TYPE":"orbitrap","DATA_FORMAT":".RAW"},

"MS":{"MS_COMMENTS":"-","INSTRUMENT_NAME":"Thermo Q Exactive Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"POSITIVE","CAPILLARY_TEMPERATURE":"300 (+), 250 (-)","COLLISION_ENERGY":"25 NCE","DRY_GAS_FLOW":"30 (+), 25 (-)","ION_SPRAY_VOLTAGE":"3.5 kV","MASS_ACCURACY":"< 2ppm","PRECURSOR_TYPE":"Dependent upon class","SPRAY_VOLTAGE":"3.5 kV","DATAFORMAT":".RAW","SCAN_RANGE_MOVERZ":"120-2000","SKIMMER_VOLTAGE":"15"},

"MS_METABOLITE_DATA":{
"Units":"nmol/mL serum",

"Data":[{"Metabolite":"CE 16:0","SRM2378 1_A":"7.8000","SRM2378 1_B":"6.0000","SRM2378 1_C":"5.9000","SRM2378 3_A":"6.1000","SRM2378 3_B":"4.4000","SRM2378 3_C":"5.1000","SRM2378 2_A":"3.5000","SRM2378 2_B":"4.5000","SRM2378 2_C":"1.4000","SRM 1950_A":"2.1000","SRM 1950_B":"3.4000","SRM 1950_C":"3.8000"},{"Metabolite":"CE 16:1","SRM2378 1_A":"2.1000","SRM2378 1_B":"1.4000","SRM2378 1_C":"1.0000","SRM2378 3_A":"1.4000","SRM2378 3_B":"1.3000","SRM2378 3_C":"1.2000","SRM2378 2_A":"0.6000","SRM2378 2_B":"1.2000","SRM2378 2_C":"1.3000","SRM 1950_A":"2.3000","SRM 1950_B":"1.6000","SRM 1950_C":"2.6000"},{"Metabolite":"CE 18:1","SRM2378 1_A":"24.6000","SRM2378 1_B":"26.9000","SRM2378 1_C":"25.9000","SRM2378 3_A":"21.4000","SRM2378 3_B":"21.5000","SRM2378 3_C":"24.0000","SRM2378 2_A":"21.0000","SRM2378 2_B":"21.0000","SRM2378 2_C":"32.1000","SRM 1950_A":"19.5000","SRM 1950_B":"19.6000","SRM 1950_C":"17.9000"},{"Metabolite":"CE 18:2","SRM2378 1_A":"99.6000","SRM2378 1_B":"115.2000","SRM2378 1_C":"95.2000","SRM2378 3_A":"87.2000","SRM2378 3_B":"89.8000","SRM2378 3_C":"101.9000","SRM2378 2_A":"88.0000","SRM2378 2_B":"83.5000","SRM2378 2_C":"138.1000","SRM 1950_A":"75.7000","SRM 1950_B":"7.6000","SRM 1950_C":"73.0000"},{"Metabolite":"CE 18:3","SRM2378 1_A":"10.4000","SRM2378 1_B":"12.4000","SRM2378 1_C":"10.5000","SRM2378 3_A":"12.8000","SRM2378 3_B":"13.0000","SRM2378 3_C":"16.4000","SRM2378 2_A":"14.3000","SRM2378 2_B":"12.8000","SRM2378 2_C":"27.0000","SRM 1950_A":"10.1000","SRM 1950_B":"10.5000","SRM 1950_C":"10.0000"},{"Metabolite":"CE 20:3","SRM2378 1_A":"1.1000","SRM2378 1_B":"0.7000","SRM2378 1_C":"1.9000","SRM2378 3_A":"2.2000","SRM2378 3_B":"1.7000","SRM2378 3_C":"1.7000","SRM2378 2_A":"2.1000","SRM2378 2_B":"3.3000","SRM2378 2_C":"1.6000","SRM 1950_A":"1.4000","SRM 1950_B":"1.8000","SRM 1950_C":"2.6000"},{"Metabolite":"CE 20:4","SRM2378 1_A":"43.7000","SRM2378 1_B":"55.7000","SRM2378 1_C":"52.9000","SRM2378 3_A":"70.7000","SRM2378 3_B":"66.0000","SRM2378 3_C":"70.9000","SRM2378 2_A":"50.1000","SRM2378 2_B":"57.2000","SRM2378 2_C":"83.9000","SRM 1950_A":"52.9000","SRM 1950_B":"49.5000","SRM 1950_C":"52.6000"},{"Metabolite":"CE 20:5","SRM2378 1_A":"69.9000","SRM2378 1_B":"99.2000","SRM2378 1_C":"102.0000","SRM2378 3_A":"65.6000","SRM2378 3_B":"88.9000","SRM2378 3_C":"67.0000","SRM2378 2_A":"60.7000","SRM2378 2_B":"63.1000","SRM2378 2_C":"70.4000","SRM 1950_A":"57.4000","SRM 1950_B":"68.6000","SRM 1950_C":"64.4000"},{"Metabolite":"Cer 14:0","SRM2378 1_A":"0.0382","SRM2378 1_B":"0.0467","SRM2378 1_C":"0.0484","SRM2378 3_A":"0.0424","SRM2378 3_B":"0.0372","SRM2378 3_C":"0.0472","SRM2378 2_A":"0.0743","SRM2378 2_B":"0.0846","SRM2378 2_C":"0.2285","SRM 1950_A":"0.0505","SRM 1950_B":"0.0522","SRM 1950_C":"0.0521"},{"Metabolite":"Cer 16:0","SRM2378 1_A":"0.5190","SRM2378 1_B":"0.5495","SRM2378 1_C":"0.5464","SRM2378 3_A":"0.4774","SRM2378 3_B":"0.4784","SRM2378 3_C":"0.4807","SRM2378 2_A":"0.6718","SRM2378 2_B":"0.8061","SRM2378 2_C":"2.2691","SRM 1950_A":"0.6243","SRM 1950_B":"0.6528","SRM 1950_C":"0.6626"},{"Metabolite":"Cer 18:0","SRM2378 1_A":"0.1325","SRM2378 1_B":"0.1357","SRM2378 1_C":"0.1467","SRM2378 3_A":"0.1496","SRM2378 3_B":"0.1397","SRM2378 3_C":"0.1558","SRM2378 2_A":"0.2647","SRM2378 2_B":"0.3417","SRM2378 2_C":"0.9519","SRM 1950_A":"0.2175","SRM 1950_B":"0.2515","SRM 1950_C":"0.2199"},{"Metabolite":"Cer 18:1","SRM2378 1_A":"0.0108","SRM2378 1_B":"0.0057","SRM2378 1_C":"0.0132","SRM2378 3_A":"0.0081","SRM2378 3_B":"0.0141","SRM2378 3_C":"0.0132","SRM2378 2_A":"0.0335","SRM2378 2_B":"0.0387","SRM2378 2_C":"0.1154","SRM 1950_A":"0.0289","SRM 1950_B":"0.0223","SRM 1950_C":"0.0203"},{"Metabolite":"Cer 20:0","SRM2378 1_A":"0.2145","SRM2378 1_B":"0.2071","SRM2378 1_C":"0.2099","SRM2378 3_A":"0.1981","SRM2378 3_B":"0.2005","SRM2378 3_C":"0.2201","SRM2378 2_A":"0.2876","SRM2378 2_B":"0.4043","SRM2378 2_C":"1.2496","SRM 1950_A":"0.2201","SRM 1950_B":"0.2301","SRM 1950_C":"0.2290"},{"Metabolite":"Cer22:0","SRM2378 1_A":"1.1399","SRM2378 1_B":"1.2162","SRM2378 1_C":"1.1890","SRM2378 3_A":"1.2638","SRM2378 3_B":"1.2393","SRM2378 3_C":"1.3353","SRM2378 2_A":"1.5088","SRM2378 2_B":"2.0443","SRM2378 2_C":"6.8206","SRM 1950_A":"1.1737","SRM 1950_B":"1.2857","SRM 1950_C":"1.2869"},{"Metabolite":"Cer 24:0","SRM2378 1_A":"4.6562","SRM2378 1_B":"4.5776","SRM2378 1_C":"4.6541","SRM2378 3_A":"4.5317","SRM2378 3_B":"4.2353","SRM2378 3_C":"4.9449","SRM2378 2_A":"4.8436","SRM2378 2_B":"6.6767","SRM2378 2_C":"23.3430","SRM 1950_A":"4.1045","SRM 1950_B":"4.3696","SRM 1950_C":"4.1183"},{"Metabolite":"Cer 24:1","SRM2378 1_A":"1.8677","SRM2378 1_B":"1.9200","SRM2378 1_C":"1.9166","SRM2378 3_A":"1.5599","SRM2378 3_B":"1.4947","SRM2378 3_C":"1.5947","SRM2378 2_A":"1.7825","SRM2378 2_B":"2.4185","SRM2378 2_C":"7.9343","SRM 1950_A":"1.7704","SRM 1950_B":"1.9232","SRM 1950_C":"1.9073"},{"Metabolite":"Cer 26:1","SRM2378 1_A":"0.0688","SRM2378 1_B":"0.0651","SRM2378 1_C":"0.0642","SRM2378 3_A":"0.0477","SRM2378 3_B":"0.0484","SRM2378 3_C":"0.0503","SRM2378 2_A":"0.0495","SRM2378 2_B":"0.0690","SRM2378 2_C":"0.2200","SRM 1950_A":"0.0599","SRM 1950_B":"0.0591","SRM 1950_C":"0.0603"},{"Metabolite":"Cholesterol","SRM2378 1_A":"433.9933","SRM2378 1_B":"484.1341","SRM2378 1_C":"512.4343","SRM2378 3_A":"467.1866","SRM2378 3_B":"453.6655","SRM2378 3_C":"457.7739","SRM2378 2_A":"486.2817","SRM2378 2_B":"571.6173","SRM2378 2_C":"866.5940","SRM 1950_A":"494.7487","SRM 1950_B":"501.2338","SRM 1950_C":"476.0538"},{"Metabolite":"DG 30:0","SRM2378 1_A":"0.0290","SRM2378 1_B":"0.0287","SRM2378 1_C":"0.0337","SRM2378 3_A":"0.0137","SRM2378 3_B":"0.0123","SRM2378 3_C":"0.0127","SRM2378 2_A":"0.0062","SRM2378 2_B":"0.0107","SRM2378 2_C":"0.0092","SRM 1950_A":"0.0074","SRM 1950_B":"0.0077","SRM 1950_C":"0.0049"},{"Metabolite":"DG 30:1","SRM2378 1_A":"0.0167","SRM2378 1_B":"0.0155","SRM2378 1_C":"0.0215","SRM2378 3_A":"0.0116","SRM2378 3_B":"0.0050","SRM2378 3_C":"0.0079","SRM2378 2_A":"0.0000","SRM2378 2_B":"0.0021","SRM2378 2_C":"0.0028","SRM 1950_A":"0.0067","SRM 1950_B":"0.0010","SRM 1950_C":"0.0023"},{"Metabolite":"DG 30:2","SRM2378 1_A":"0.0448","SRM2378 1_B":"0.0356","SRM2378 1_C":"0.0450","SRM2378 3_A":"0.0275","SRM2378 3_B":"0.0246","SRM2378 3_C":"0.0282","SRM2378 2_A":"0.0116","SRM2378 2_B":"0.0176","SRM2378 2_C":"0.0163","SRM 1950_A":"0.0168","SRM 1950_B":"0.0112","SRM 1950_C":"0.0112"},{"Metabolite":"DG 32:0","SRM2378 1_A":"0.1467","SRM2378 1_B":"0.1174","SRM2378 1_C":"0.1448","SRM2378 3_A":"0.0546","SRM2378 3_B":"0.0491","SRM2378 3_C":"0.0539","SRM2378 2_A":"0.0557","SRM2378 2_B":"0.0899","SRM2378 2_C":"0.1119","SRM 1950_A":"0.0609","SRM 1950_B":"0.0438","SRM 1950_C":"0.0393"},{"Metabolite":"DG 32:1","SRM2378 1_A":"0.1831","SRM2378 1_B":"0.1930","SRM2378 1_C":"0.2034","SRM2378 3_A":"0.1272","SRM2378 3_B":"0.1111","SRM2378 3_C":"0.1148","SRM2378 2_A":"0.1152","SRM2378 2_B":"0.1853","SRM2378 2_C":"0.1831","SRM 1950_A":"0.1443","SRM 1950_B":"0.1168","SRM 1950_C":"0.0927"},{"Metabolite":"DG 32:2","SRM2378 1_A":"0.1360","SRM2378 1_B":"0.1466","SRM2378 1_C":"0.1561","SRM2378 3_A":"0.1002","SRM2378 3_B":"0.0961","SRM2378 3_C":"0.0905","SRM2378 2_A":"0.0903","SRM2378 2_B":"0.1517","SRM2378 2_C":"0.1675","SRM 1950_A":"0.0959","SRM 1950_B":"0.0943","SRM 1950_C":"0.0745"},{"Metabolite":"DG 32:3","SRM2378 1_A":"0.0370","SRM2378 1_B":"0.0371","SRM2378 1_C":"0.0442","SRM2378 3_A":"0.0264","SRM2378 3_B":"0.0241","SRM2378 3_C":"0.0198","SRM2378 2_A":"0.0268","SRM2378 2_B":"0.0366","SRM2378 2_C":"0.0337","SRM 1950_A":"0.0235","SRM 1950_B":"0.0175","SRM 1950_C":"0.0111"},{"Metabolite":"DG 34:0","SRM2378 1_A":"0.0489","SRM2378 1_B":"0.0384","SRM2378 1_C":"0.0466","SRM2378 3_A":"0.0277","SRM2378 3_B":"0.0285","SRM2378 3_C":"0.0292","SRM2378 2_A":"0.0263","SRM2378 2_B":"0.0381","SRM2378 2_C":"0.0384","SRM 1950_A":"0.0275","SRM 1950_B":"0.0157","SRM 1950_C":"0.0126"},{"Metabolite":"DG 34:1","SRM2378 1_A":"1.0302","SRM2378 1_B":"0.8143","SRM2378 1_C":"1.0277","SRM2378 3_A":"0.7688","SRM2378 3_B":"0.6637","SRM2378 3_C":"0.7136","SRM2378 2_A":"1.0172","SRM2378 2_B":"1.6819","SRM2378 2_C":"2.1412","SRM 1950_A":"0.7909","SRM 1950_B":"0.5983","SRM 1950_C":"0.5144"},{"Metabolite":"DG 34:2","SRM2378 1_A":"1.3293","SRM2378 1_B":"1.2835","SRM2378 1_C":"1.4639","SRM2378 3_A":"1.0581","SRM2378 3_B":"0.9608","SRM2378 3_C":"0.9891","SRM2378 2_A":"1.6607","SRM2378 2_B":"2.6895","SRM2378 2_C":"2.6486","SRM 1950_A":"1.3656","SRM 1950_B":"1.0966","SRM 1950_C":"0.9659"},{"Metabolite":"DG 34:3","SRM2378 1_A":"0.3326","SRM2378 1_B":"0.3210","SRM2378 1_C":"0.3634","SRM2378 3_A":"0.2166","SRM2378 3_B":"0.2167","SRM2378 3_C":"0.2059","SRM2378 2_A":"0.4298","SRM2378 2_B":"0.6521","SRM2378 2_C":"0.6696","SRM 1950_A":"0.3568","SRM 1950_B":"0.3092","SRM 1950_C":"0.2734"},{"Metabolite":"DG 34:4","SRM2378 1_A":"0.0370","SRM2378 1_B":"0.0290","SRM2378 1_C":"0.0460","SRM2378 3_A":"0.0177","SRM2378 3_B":"0.0191","SRM2378 3_C":"0.0140","SRM2378 2_A":"0.0173","SRM2378 2_B":"0.0532","SRM2378 2_C":"0.0314","SRM 1950_A":"0.0240","SRM 1950_B":"0.0134","SRM 1950_C":"0.0163"},{"Metabolite":"DG 36:0","SRM2378 1_A":"0.0116","SRM2378 1_B":"0.0102","SRM2378 1_C":"0.0105","SRM2378 3_A":"0.0090","SRM2378 3_B":"0.0068","SRM2378 3_C":"0.0078","SRM2378 2_A":"0.0044","SRM2378 2_B":"0.0085","SRM2378 2_C":"0.0117","SRM 1950_A":"0.0090","SRM 1950_B":"0.0045","SRM 1950_C":"0.0046"},{"Metabolite":"DG 36:1","SRM2378 1_A":"0.1222","SRM2378 1_B":"0.0988","SRM2378 1_C":"0.1270","SRM2378 3_A":"0.0955","SRM2378 3_B":"0.0897","SRM2378 3_C":"0.0990","SRM2378 2_A":"0.0951","SRM2378 2_B":"0.1526","SRM2378 2_C":"0.1863","SRM 1950_A":"0.0976","SRM 1950_B":"0.0738","SRM 1950_C":"0.0649"},{"Metabolite":"DG 36:2","SRM2378 1_A":"1.4946","SRM2378 1_B":"1.2184","SRM2378 1_C":"1.4435","SRM2378 3_A":"1.4432","SRM2378 3_B":"1.2850","SRM2378 3_C":"1.4130","SRM2378 2_A":"2.2447","SRM2378 2_B":"3.7781","SRM2378 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