{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000537","ANALYSIS_ID":"AN000816","VERSION":"1","CREATED_ON":"January 24, 2017, 1:47 pm"},

"PROJECT":{"PROJECT_TITLE":"CHEAR Plasma Extraction Reference Material Proficiency Test NMR","PROJECT_TYPE":"CHEAR-UT-1","PROJECT_SUMMARY":"CHEAR Reference Material Plasma was provided by Emory University.  The material was prepared and analyzed using the NMR metabolomics workflow of the Eastern Regional Metabolomics Resource Core (protocols available in metabolomics workbench). Data of six samples were acquired of the sample reference material prepared in replicate.","INSTITUTE":"NIEHS","DEPARTMENT":"CHEAR - Children's Health Exposure Analysis Resource","LABORATORY":"RTI CHEAR Analytical Hub - Untargeted Analysis Resource Core","LAST_NAME":"Fennell","FIRST_NAME":"Timothy","ADDRESS":"3040 E Cornwallis Road, Research Triangle Park, NC 27709","EMAIL":"fennell@rti.org","PHONE":"919-485-2781"},

"STUDY":{"STUDY_TITLE":"CHEAR Plasma Extraction Reference Material Proficiency Test NMR (Part II)","STUDY_TYPE":"Metabolomics","STUDY_SUMMARY":"CHEAR Reference Material Plasma was provided by Emory University.  The material was prepared and analyzed using the NMR metabolomics workflow of the Eastern Regional Metabolomics Resource Core (protocols available in metabolomics workbench). Data of six samples were acquired of the sample reference material prepared in replicate.","INSTITUTE":"RTI International","DEPARTMENT":"Analytical Chemistry & Pharmaceuticals","LABORATORY":"RTI CHEAR Analytical Hub - Untargeted Analysis Resource Core","LAST_NAME":"Fennell","FIRST_NAME":"Timothy","ADDRESS":"3040 E Cornwallis Road, Research Triangle Park, NC 27709","EMAIL":"fennell@rti.org","PHONE":"919-485-2781"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"E_1",
"Factors":{"Sample Type":"Replicate"},
"Additional sample data":{"CHEAR ID":"CHE000054","Aliquot ID":"310"}
},
{
"Subject ID":"-",
"Sample ID":"E_2",
"Factors":{"Sample Type":"Replicate"},
"Additional sample data":{"CHEAR ID":"CHE000054","Aliquot ID":"410"}
},
{
"Subject ID":"-",
"Sample ID":"E_3",
"Factors":{"Sample Type":"Replicate"},
"Additional sample data":{"CHEAR ID":"CHE000054","Aliquot ID":"510"}
},
{
"Subject ID":"-",
"Sample ID":"E_4",
"Factors":{"Sample Type":"Replicate"},
"Additional sample data":{"CHEAR ID":"CHE000054","Aliquot ID":"610"}
},
{
"Subject ID":"-",
"Sample ID":"E_5",
"Factors":{"Sample Type":"Replicate"},
"Additional sample data":{"CHEAR ID":"CHE000054","Aliquot ID":"710"}
},
{
"Subject ID":"-",
"Sample ID":"E_6",
"Factors":{"Sample Type":"Replicate"},
"Additional sample data":{"CHEAR ID":"CHE000054","Aliquot ID":"810"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"CHEAR Reference Material Plasma was provided by Emory University."},

"TREATMENT":{"TREATMENT_SUMMARY":"None."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"A total of 6 CHEAR Reference Plasma aliquots were thawed on ice for sample preparation, 400 uL of the thawed plasma samples were transferred to labeled Eppendorf tubes on ice. Methanol (1200 uL) was added to each tube, sample tubes were vortexed for 2 min on a multi-tube vortexer and centrifuged at 16,000 rcf for 5 min. A 1000 µl aliquot of the supernatant was transferred into new pre-labeled 2.0 mL Eppendorf tubes and lyophilized to complete dryness overnight. Samples were reconstituted with 700 uL of NMR Master Mix solution containing Chenomx ISTD: DSS-d6, 0.2% NaN3 and 0.2M phosphate buffer (in D2O) at 7.4 pH. The tubes were vortexed for 4 min on a multi-tube vortexer and centrifuged at 16,000 rcf for 5 min. A 600 uL aliquot of each sample supernatant was transferred into a pre-labeled 5mm NMR tubes for data acquisition on a 700 MHz spectrometer."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"-","INSTRUMENT_NAME":"-","COLUMN_NAME":"-"},

"ANALYSIS":{"ANALYSIS_TYPE":"NMR"},

"NM":{"INSTRUMENT_NAME":"Bruker","INSTRUMENT_TYPE":"FT-NMR","NMR_EXPERIMENT_TYPE":"1D-1H","FIELD_FREQUENCY_LOCK":"Deuterium","STANDARD_CONCENTRATION":"1mM","SPECTROMETER_FREQUENCY":"700 MHz","NMR_PROBE":"5mm ATMA Cryoprobe","NMR_SOLVENT":"D2O","NMR_TUBE_SIZE":"5mm","SHIMMING_METHOD":"top shim","PULSE_SEQUENCE":"noesypr1d","WATER_SUPPRESSION":"yes","PULSE_WIDTH":"12.6s","POWER_LEVEL":"25.119 W","RECEIVER_GAIN":"4.5","OFFSET_FREQUENCY":"3299.5 Hz","CHEMICAL_SHIFT_REF_CPD":"DSS","TEMPERATURE":"300K","NUMBER_OF_SCANS":"128","DUMMY_SCANS":"4","ACQUISITION_TIME":"3.9s","RELAXATION_DELAY":"2s","SPECTRAL_WIDTH":"12.02ppm","NUM_DATA_POINTS_ACQUIRED":"65536","REAL_DATA_POINTS":"32768","LINE_BROADENING":"0.5 Hz","ZERO_FILLING":"yes","APODIZATION":"Lorentzian","BASELINE_CORRECTION_METHOD":"Polynomial","CHEMICAL_SHIFT_REF_STD":"DSS-d6"},

"NMR_METABOLITE_DATA":{
"Units":"uM",

"Data":[{"Metabolite":"Acetate","E_1":"23156.3","E_2":"22507.3","E_3":"26619.8","E_4":"25692.3","E_5":"24549.5","E_6":"25378.3"},{"Metabolite":"Alanine","E_1":"119.2","E_2":"113.3","E_3":"107.4","E_4":"101.8","E_5":"112.1","E_6":"125"},{"Metabolite":"Citrate","E_1":"620","E_2":"504.3","E_3":"534.9","E_4":"481.6","E_5":"513.3","E_6":"671.3"},{"Metabolite":"Dimethylamine","E_1":"112.9","E_2":"141.9","E_3":"88.1","E_4":"69.8","E_5":"110.1","E_6":"121.8"},{"Metabolite":"Formate","E_1":"8.4","E_2":"8.9","E_3":"10.6","E_4":"13.4","E_5":"9.6","E_6":"12.1"},{"Metabolite":"Glucose","E_1":"1761.8","E_2":"1646.6","E_3":"1507.1","E_4":"1480.7","E_5":"1632.7","E_6":"1777.2"},{"Metabolite":"Glutamate","E_1":"93.2","E_2":"84.4","E_3":"80.5","E_4":"73.8","E_5":"87.9","E_6":"94"},{"Metabolite":"Glutamine","E_1":"91.6","E_2":"88.4","E_3":"100.3","E_4":"79.2","E_5":"83.2","E_6":"105"},{"Metabolite":"Glycine","E_1":"94.1","E_2":"78.8","E_3":"81.3","E_4":"72.3","E_5":"83.1","E_6":"88.7"},{"Metabolite":"Histidine","E_1":"21.6","E_2":"17.7","E_3":"22.8","E_4":"17.5","E_5":"21.8","E_6":"25.2"},{"Metabolite":"Isoleucine","E_1":"23.4","E_2":"22","E_3":"21","E_4":"20","E_5":"20.2","E_6":"24.8"},{"Metabolite":"Lactate","E_1":"891.9","E_2":"854","E_3":"725.2","E_4":"713.2","E_5":"836.9","E_6":"797.1"},{"Metabolite":"Leucine","E_1":"40.8","E_2":"38.6","E_3":"35.3","E_4":"31.6","E_5":"37.4","E_6":"39.4"},{"Metabolite":"Malonate","E_1":"720.5","E_2":"653.2","E_3":"569.3","E_4":"599.2","E_5":"743","E_6":"846.6"},{"Metabolite":"Methanol","E_1":"5744.3","E_2":"4384.3","E_3":"2410.6","E_4":"2281.1","E_5":"4809","E_6":"5155.3"},{"Metabolite":"Methylamine","E_1":"923.9","E_2":"1241.8","E_3":"806.4","E_4":"595.9","E_5":"881.5","E_6":"1115.8"},{"Metabolite":"Phenylalanine","E_1":"13.9","E_2":"16.9","E_3":"11","E_4":"13.4","E_5":"15.6","E_6":"19.3"},{"Metabolite":"Pyruvate","E_1":"11.3","E_2":"8.5","E_3":"10.2","E_4":"9.4","E_5":"11.2","E_6":"15.1"},{"Metabolite":"Succinate","E_1":"5.4","E_2":"5.6","E_3":"5.3","E_4":"4.7","E_5":"5.8","E_6":"4.7"},{"Metabolite":"Threonine","E_1":"49.7","E_2":"51.5","E_3":"47","E_4":"40.6","E_5":"45.7","E_6":"68.8"},{"Metabolite":"Thymine","E_1":"1255.5","E_2":"1368","E_3":"1451.3","E_4":"1280.5","E_5":"1298.4","E_6":"1380.9"},{"Metabolite":"Trimethylamine N-oxide","E_1":"332.9","E_2":"255","E_3":"239.3","E_4":"283.7","E_5":"399.3","E_6":"304.6"},{"Metabolite":"Tyrosine","E_1":"28.5","E_2":"27.9","E_3":"26","E_4":"27.4","E_5":"25.6","E_6":"23.3"},{"Metabolite":"Valine","E_1":"75.4","E_2":"66.4","E_3":"64.3","E_4":"57.5","E_5":"62.9","E_6":"70.9"},{"Metabolite":"methyl sulfone","E_1":"924.6","E_2":"951.7","E_3":"634.4","E_4":"762.5","E_5":"938.9","E_6":"1233.8"}],

"Metabolites":[{"Metabolite":"Acetate","retention index":"","quantified m/z":"","PubChem ID":"","KEGG ID":""},{"Metabolite":"Alanine","retention index":"","quantified m/z":"","PubChem ID":"","KEGG ID":""},{"Metabolite":"Citrate","retention index":"","quantified m/z":"","PubChem ID":"","KEGG ID":""},{"Metabolite":"Dimethylamine","retention index":"","quantified m/z":"","PubChem ID":"","KEGG ID":""},{"Metabolite":"Formate","retention index":"","quantified m/z":"","PubChem ID":"","KEGG ID":""},{"Metabolite":"Glucose","retention index":"","quantified m/z":"","PubChem ID":"","KEGG ID":""},{"Metabolite":"Glutamate","retention index":"","quantified m/z":"","PubChem ID":"","KEGG ID":""},{"Metabolite":"Glutamine","retention index":"","quantified m/z":"","PubChem ID":"","KEGG ID":""},{"Metabolite":"Glycine","retention index":"","quantified m/z":"","PubChem ID":"","KEGG ID":""},{"Metabolite":"Histidine","retention index":"","quantified m/z":"","PubChem ID":"","KEGG ID":""},{"Metabolite":"Isoleucine","retention index":"","quantified m/z":"","PubChem ID":"","KEGG ID":""},{"Metabolite":"Lactate","retention index":"","quantified m/z":"","PubChem ID":"","KEGG ID":""},{"Metabolite":"Leucine","retention index":"","quantified m/z":"","PubChem ID":"","KEGG ID":""},{"Metabolite":"Malonate","retention index":"","quantified m/z":"","PubChem ID":"","KEGG ID":""},{"Metabolite":"Methanol","retention index":"","quantified m/z":"","PubChem ID":"","KEGG ID":""},{"Metabolite":"Methylamine","retention index":"","quantified m/z":"","PubChem ID":"","KEGG ID":""},{"Metabolite":"Phenylalanine","retention index":"","quantified m/z":"","PubChem ID":"","KEGG ID":""},{"Metabolite":"Pyruvate","retention index":"","quantified m/z":"","PubChem ID":"","KEGG ID":""},{"Metabolite":"Succinate","retention index":"","quantified m/z":"","PubChem ID":"","KEGG ID":""},{"Metabolite":"Threonine","retention index":"","quantified m/z":"","PubChem ID":"","KEGG ID":""},{"Metabolite":"Thymine","retention index":"","quantified m/z":"","PubChem ID":"","KEGG ID":""},{"Metabolite":"Trimethylamine N-oxide","retention index":"","quantified m/z":"","PubChem ID":"","KEGG ID":""},{"Metabolite":"Tyrosine","retention index":"","quantified m/z":"","PubChem ID":"","KEGG ID":""},{"Metabolite":"Valine","retention index":"","quantified m/z":"","PubChem ID":"","KEGG ID":""},{"Metabolite":"methyl sulfone","retention index":"","quantified m/z":"","PubChem ID":"","KEGG ID":""}]
}

}