{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000098","ANALYSIS_ID":"AN000159","VERSION":"1","CREATED_ON":"2016-09-17"},

"PROJECT":{"PROJECT_TITLE":"13C Metabolomics: NMR and IROA for Unknown Identification","PROJECT_SUMMARY":"Demonstrate a method using high-sensitivity NMR to identify an unknown from a fraction isolated from an IROA LC-MS experiment.","INSTITUTE":"University of Florida","DEPARTMENT":"Department of Biochemistry and Molecular Biology / SECIM","LABORATORY":"Edison","LAST_NAME":"Edison","FIRST_NAME":"Arthur","ADDRESS":"-","EMAIL":"aedison@ufl.edu","PHONE":"352-392-4535"},

"STUDY":{"STUDY_TITLE":"Heatshock response of C. elegans using IROA (II)","STUDY_SUMMARY":"-","INSTITUTE":"University of Florida","DEPARTMENT":"Department of Biochemistry and Molecular Biology / SECIM","LABORATORY":"Arthur Edison","LAST_NAME":"Edison","FIRST_NAME":"Arthur","ADDRESS":"R3-226 Academic Research Building, Department of Biochemistry & Molecular PO Box 100245, Gainesville, FL 32610-0245","EMAIL":"aedison@ufl.edu","PHONE":"352-392-4535","NUM_GROUPS":"1","TOTAL_SUBJECTS":"1"},

"SUBJECT":{"SUBJECT_TYPE":"Animal","SUBJECT_SPECIES":"Caenorhabditis elegans","GENOTYPE_STRAIN":"N2","SPECIES_GROUP":"Invertebrate"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"HSP",
"Sample ID":"HSP_F9_ms2_neg.raw",
"Factors":{"Fractionation":"fraction 4-4.5 min"}
},
{
"Subject ID":"HSP",
"Sample ID":"HSP_F9_pos.raw",
"Factors":{"Fractionation":"fraction 4-4.5 min"}
},
{
"Subject ID":"HSP",
"Sample ID":"HSP_F10_ms2_neg.raw",
"Factors":{"Fractionation":"fraction 4.5-5 min"}
},
{
"Subject ID":"HSP",
"Sample ID":"HSP_F10_pos.raw",
"Factors":{"Fractionation":"fraction 4.5-5 min"}
},
{
"Subject ID":"HSP",
"Sample ID":"HSP_ms2_pos.raw",
"Factors":{"Fractionation":"Unfractionated"}
},
{
"Subject ID":"HSP",
"Sample ID":"HSP_pos.raw",
"Factors":{"Fractionation":"Unfractionated"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Samples were already collected.","COLLECTION_PROTOCOL_FILENAME":"NMR_Methods.docx;LCMSMethod.docx"},

"TREATMENT":{"TREATMENT_SUMMARY":"No further treatment"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Samples were mixed together and resuspended in 120 ?L of water.","SAMPLEPREP_PROTOCOL_FILENAME":"NMR_Methods.docx;LCMSMethod.docx"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Samples were injected onto an Waters Acquity UPLC HSS T3 (2.1x100 mm, 1.8 column using a column temperature of 35 C and a flow rate of 300 L/min with A (0.1% formic acid in water (Fisher LC-MS Optima)) held at 100% A for 1 min, by linear increase to 80% B (0.1% formic acid in acetonitrile) over 10 min, constant for 2 min, followed by a return to initial conditions over 0.5 min and for 3 min.","CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Thermo Q Exactive Orbitrap","COLUMN_NAME":"Waters Acquity HSS T3 (100 x 2.1mm, 1.8um)","FLOW_RATE":"300 L/min","INJECTION_TEMPERATURE":"4 C","SOLVENT_A":"0.1% formic acid in water (Fisher LC-MS Optima)","SOLVENT_B":"0.1% formic acid in acetonitrile"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","LABORATORY_NAME":"Timothy Garrett","OPERATOR_NAME":"Timothy Garrett","DETECTOR_TYPE":"Thermo Scientific Q-Exactive Orbitrap/MS2 Negative"},

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"Samples were analyzed using a mass range of 70-1000 in positive and negative modes, externally calibrated, using a Thermo Scientific Q-Exactive Orbitrap spectrometer equipped with a Dionex UltiMate 3000 RS autosampler and pump. The was equipped with a Heated Electrospray Ionization (HESI) source which operated a spray temperature of 350 ?C, a spray voltage of 3.5 kV, and sheath and gas flow rates of 50 and 10 arbitrary units, respectively. The capillary was held at 325 ?C, and the S-lens RF Level was set to 40%. The FR resolution set to 70,000 at m/z 200. The accuracy achieved was routinely less than 1.5 In addition to full MS, data-dependent MS/MS was performed on the 10 most peaks with an exclusion period of 10 seconds (40 normalized collision energy). was performed using a Dionex UltiMate 3000 fraction collector by triggering 30 seconds.","FRAGMENTATION_METHOD":"Full MS/DD-MS2 (TOPN)","RESOLUTION_SETTING":"70,000, 17,500","SCAN_RANGE_MOVERZ":"70-1000"}

}