{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000546","ANALYSIS_ID":"AN000832","VERSION":"1","CREATED_ON":"February 1, 2017, 10:00 am"},

"PROJECT":{"PROJECT_TITLE":"Multi-omics based identification of specific biochemical changes associated with PfKelch13-mutant artemisinin resistant Plasmodium falciparum","PROJECT_SUMMARY":"None","INSTITUTE":"Monash Institute of Pharmaceutical Sciences, Monash University","DEPARTMENT":"Drug Delivery, Disposition and Dynamics","LABORATORY":"Creek lab","LAST_NAME":"Creek","FIRST_NAME":"Darren","ADDRESS":"381 Royal Parade, Parkville, Melbourne, VIC3052, Australia","EMAIL":"Darren.Creek@monash.edu","PHONE":"N/A","FUNDING_SOURCE":"NHMRC"},

"STUDY":{"STUDY_TITLE":"Multi-omics based identification of specific biochemical changes associated with PfKelch13-mutant artemisinin resistant Plasmodium","STUDY_TYPE":"Cell type comparison","STUDY_SUMMARY":"Two clonaly artemisinin resistant parasitised red blood cells (trophozoite stage) were compared with artemsinin sensitive parasitised red blood cells by metabolomics analysis.","INSTITUTE":"Monash Institute of Pharmaceutical Sciences, Monash University","DEPARTMENT":"Drug Delivery, Disposition and Dynamics","LABORATORY":"Creek lab","LAST_NAME":"Creek","FIRST_NAME":"Darren","ADDRESS":"381 Royal Parade, Parkville, Melbourne, VIC3052, Australia","EMAIL":"Darren.Creek@monash.edu","PHONE":"N/A","NUM_GROUPS":"4","TOTAL_SUBJECTS":"13"},

"SUBJECT":{"SUBJECT_TYPE":"Cells","SUBJECT_SPECIES":"Plasmodium falciparum","TAXONOMY_ID":"5833","GENOTYPE_STRAIN":"Cam3.IIR539T (Cambodian isolate, artemisinin resistant) R1 | Cam3.IIC580Y (Cambodian isolate, artemisinin resistant) R2 | Cam3.IIrev (Cambodian isolate, artemisinin sensitive) S | uninfected red blood cells","CELL_STRAIN_DETAILS":"Artemisinin resistant strain (R1) | Artemisinin resistant strain (R2) | Artemisinin sensitive strain (S) | uninfected red blood cells","CELL_PRIMARY_IMMORTALIZED":"Primary | Primary | Primary | Primary","CELL_COUNTS":"5 x 10e7 per sample (purified infected cells) | 5 x 10e7 per sample (purified infected cells) | 5 x 10e7 per sample (purified infected cells) | 5 x 10e7 per sample"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"Cam3.IIR539T",
"Sample ID":"R1_60exp1",
"Factors":{"Artemisinin resistant":"Resistant","PfKelch13 mutation":"R539T"}
},
{
"Subject ID":"Cam3.IIR539T",
"Sample ID":"R1_60exp2",
"Factors":{"Artemisinin resistant":"Resistant","PfKelch13 mutation":"R539T"}
},
{
"Subject ID":"Cam3.IIR539T",
"Sample ID":"R1_60exp3",
"Factors":{"Artemisinin resistant":"Resistant","PfKelch13 mutation":"R539T"}
},
{
"Subject ID":"Cam3.IIC580Y",
"Sample ID":"R2_60exp1",
"Factors":{"Artemisinin resistant":"Resistant","PfKelch13 mutation":"C580Y"}
},
{
"Subject ID":"Cam3.IIC580Y",
"Sample ID":"R2_60exp2",
"Factors":{"Artemisinin resistant":"Resistant","PfKelch13 mutation":"C580Y"}
},
{
"Subject ID":"Cam3.IIC580Y",
"Sample ID":"R2_60exp3",
"Factors":{"Artemisinin resistant":"Resistant","PfKelch13 mutation":"C580Y"}
},
{
"Subject ID":"Cam3.IIrev",
"Sample ID":"S_60exp1",
"Factors":{"Artemisinin resistant":"Sensitive","PfKelch13 mutation":"WT"}
},
{
"Subject ID":"Cam3.IIrev",
"Sample ID":"S_60exp2",
"Factors":{"Artemisinin resistant":"Sensitive","PfKelch13 mutation":"WT"}
},
{
"Subject ID":"Cam3.IIrev",
"Sample ID":"S_60exp3",
"Factors":{"Artemisinin resistant":"Sensitive","PfKelch13 mutation":"WT"}
},
{
"Subject ID":"Uninfected red blood cells",
"Sample ID":"URBCS_exp1",
"Factors":{"Artemisinin resistant":"Uinfected red blood cells","PfKelch13 mutation":"Control"}
},
{
"Subject ID":"Uninfected red blood cells",
"Sample ID":"URBCS_exp2",
"Factors":{"Artemisinin resistant":"Uinfected red blood cells","PfKelch13 mutation":"Control"}
},
{
"Subject ID":"Uninfected red blood cells",
"Sample ID":"URBCS_exp3",
"Factors":{"Artemisinin resistant":"Uinfected red blood cells","PfKelch13 mutation":"Control"}
},
{
"Subject ID":"Uninfected red blood cells",
"Sample ID":"URBCS_exp4",
"Factors":{"Artemisinin resistant":"Uinfected red blood cells","PfKelch13 mutation":"Control"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"None","SAMPLE_TYPE":"Cell","COLLECTION_METHOD":"Plasmodium falciparum parasites (two clonal artemisnin resistant"},

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

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Metabolism was quenched by washing with ice cold PBS (1 mL). Cells were then pelleted by centrifugation (6000 xg for 3 min) and metabolites were extracted from 5 x 107 uninfected red blood cells and 5 x 107 parasitised red blood cells reticulocytes by addition of 140 µL methanol containing internal standards (CHAPS, CAPS, PIPES and TRIS; 1 µM) and left for 1 hour at 4 °C with automatic vortex. After mixing, cellular debris was removed by centrifugation (16,000 rpm for 10 mins) and the supernatant was kept at -20 °C prior to analysis.","PROCESSING_METHOD":"Lysis with automatic vortex at 4°C","PROCESSING_STORAGE_CONDITIONS":"On ice or 4°C","EXTRACTION_METHOD":"Methanol","EXTRACT_STORAGE":"-20°C","SAMPLE_SPIKING":"Internal standards (CHAPS, CAPS, PIPES and TRIS; all at 1 µM) mixed in extraction solvent","CELL_TYPE":"Artemisinin resistant and sensitive parasitised red blood cells and uninfected red blood cells"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Untargeted HILIC method","CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Thermo Q Exactive Orbitrap","COLUMN_NAME":"ZIC-pHILIC (Merck Sequant) column","FLOW_GRADIENT":"linear gradient -time, %B as follows: 0min- 80%, 15min- 50%, 18min- 5%, 21min- 5%, 24min- 80%, 32min- 80%.","FLOW_RATE":"300 μL/min","COLUMN_TEMPERATURE":"25°C","SOLVENT_A":"20 mM ammonium carbonate in water","SOLVENT_B":"100% acetonitrile","INJECTION_TEMPERATURE":"4 °C","INTERNAL_STANDARD":"internal standards (CHAPS, CAPS, PIPES and TRIS; all at 1 µM)","SAMPLE_INJECTION":"10 μL"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","LABORATORY_NAME":"Creek lab","OPERATOR_NAME":"Ghizal Siddiqui","DETECTOR_TYPE":"Orbitrap","SOFTWARE_VERSION":"Xcalibur","ACQUISITION_DATE":"02/09/2016 to 05/09/2016","DATA_FORMAT":".raw"},

"MS":{"MS_COMMENTS":"-","INSTRUMENT_NAME":"Thermo Q Exactive Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"POSITIVE","CAPILLARY_TEMPERATURE":"300°C","CAPILLARY_VOLTAGE":"+50 V","FRAGMENTATION_METHOD":"None","SPRAY_VOLTAGE":"4kV"},

"MS_METABOLITE_DATA":{
"Units":"peak height",

"Data":[{"Metabolite":"alpha-(2,6-anhydro-3-deoxy-D-arabino-heptulopyranosid)onate 7-phosphate","R1_60exp1":"1617527","R1_60exp2":"975064","R1_60exp3":"1500132","R2_60exp1":"2087677","R2_60exp2":"1930609","R2_60exp3":"1492636","S_60exp1":"2006518","S_60exp2":"1293805","S_60exp3":"2189651","URBCS_exp1":"12397101","URBCS_exp2":"10687560","URBCS_exp3":"11404209","URBCS_exp4":"13933505"},{"Metabolite":"epsilon-aminocaproamide","R1_60exp1":"604311","R1_60exp2":"567577","R1_60exp3":"603965","R2_60exp1":"738634","R2_60exp2":"793639","R2_60exp3":"641649","S_60exp1":"801569","S_60exp2":"556852","S_60exp3":"570704","URBCS_exp1":"466993","URBCS_exp2":"335623","URBCS_exp3":"472252","URBCS_exp4":"342155"},{"Metabolite":"gamma-thiomethyl glutamate","R1_60exp1":"47253","R1_60exp2":"78241","R1_60exp3":"62949","R2_60exp1":"52491","R2_60exp2":"28185","R2_60exp3":"34922","S_60exp1":"74793","S_60exp2":"77010","S_60exp3":"37394","URBCS_exp1":"104056","URBCS_exp2":"138957","URBCS_exp3":"226306","URBCS_exp4":"82004"},{"Metabolite":"(6R)-6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin","R1_60exp1":"1406880","R1_60exp2":"777044","R1_60exp3":"630212","R2_60exp1":"774967","R2_60exp2":"654493","R2_60exp3":"539417","S_60exp1":"456823","S_60exp2":"1349899","S_60exp3":"782627","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"(S)-1-Pyrroline-5-carboxylate","R1_60exp1":"51810","R1_60exp2":"35828","R1_60exp3":"43692","R2_60exp1":"42412","R2_60exp2":"39403","R2_60exp3":"42530","S_60exp1":"61931","S_60exp2":"39597","S_60exp3":"33372","URBCS_exp1":"223280","URBCS_exp2":"260910","URBCS_exp3":"260905","URBCS_exp4":"213767"},{"Metabolite":"(S)-2-Acetolactate","R1_60exp1":"49356","R1_60exp2":"44211","R1_60exp3":"60725","R2_60exp1":"48482","R2_60exp2":"48111","R2_60exp3":"51531","S_60exp1":"70141","S_60exp2":"45302","S_60exp3":"42411","URBCS_exp1":"354868","URBCS_exp2":"249003","URBCS_exp3":"241816","URBCS_exp4":"285149"},{"Metabolite":"(S)-AMPA","R1_60exp1":"152501","R1_60exp2":"124411","R1_60exp3":"137901","R2_60exp1":"78289","R2_60exp2":"83856","R2_60exp3":"85770","S_60exp1":"110368","S_60exp2":"101420","S_60exp3":"91273","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"42160","URBCS_exp4":"29752"},{"Metabolite":"(S,S)-Np-Histidinylalanine","R1_60exp1":"178050","R1_60exp2":"145609","R1_60exp3":"83300","R2_60exp1":"72743","R2_60exp2":"99282","R2_60exp3":"109470","S_60exp1":"58481","S_60exp2":"156401","S_60exp3":"137681","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"[FA (5:2)] 2,4-pentadienoic acid","R1_60exp1":"159664","R1_60exp2":"152191","R1_60exp3":"177673","R2_60exp1":"159753","R2_60exp2":"36881","R2_60exp3":"196468","S_60exp1":"226481","S_60exp2":"203713","S_60exp3":"87167","URBCS_exp1":"1290535","URBCS_exp2":"944772","URBCS_exp3":"1288874","URBCS_exp4":"996375"},{"Metabolite":"[FA oxo(21:0)] 2-oxo-heneicosanoic acid","R1_60exp1":"263517","R1_60exp2":"389277","R1_60exp3":"325379","R2_60exp1":"274646","R2_60exp2":"699840","R2_60exp3":"460121","S_60exp1":"321918","S_60exp2":"276788","S_60exp3":"318108","URBCS_exp1":"65066","URBCS_exp2":"73159","URBCS_exp3":"414695","URBCS_exp4":"216133"},{"Metabolite":"[LysoPC(16:2)] 1-hexadecyl-sn-glycero-3-phosphocholine","R1_60exp1":"496982","R1_60exp2":"746099","R1_60exp3":"593563","R2_60exp1":"514630","R2_60exp2":"507584","R2_60exp3":"754214","S_60exp1":"565003","S_60exp2":"397046","S_60exp3":"487424","URBCS_exp1":"812623","URBCS_exp2":"885222","URBCS_exp3":"1088686","URBCS_exp4":"823864"},{"Metabolite":"[PC(16:1)] 1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholine","R1_60exp1":"484236.665","R1_60exp2":"825907.4744","R1_60exp3":"653304.2542","R2_60exp1":"527433.3989","R2_60exp2":"534446.1878","R2_60exp3":"974849.3872","S_60exp1":"605776.3458","S_60exp2":"501820.8411","S_60exp3":"589192.2812","URBCS_exp1":"977087.7659","URBCS_exp2":"1130028.891","URBCS_exp3":"1175014.806","URBCS_exp4":"1215503.482"},{"Metabolite":"[PC(18:2)] 1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine","R1_60exp1":"248738.4645","R1_60exp2":"584318.7213","R1_60exp3":"529152.9114","R2_60exp1":"389549.8296","R2_60exp2":"257052.2914","R2_60exp3":"395524.5378","S_60exp1":"552039.7891","S_60exp2":"349120.0503","S_60exp3":"568367.3027","URBCS_exp1":"1299605.563","URBCS_exp2":"759016.5384","URBCS_exp3":"1464835.116","URBCS_exp4":"1308728.537"},{"Metabolite":"[PI(36:0)","R1_60exp1":"78917.29468","R1_60exp2":"86890.00223","R1_60exp3":"80375.25711","R2_60exp1":"85780.87261","R2_60exp2":"103126.9889","R2_60exp3":"92184.4413","S_60exp1":"91845.9215","S_60exp2":"93701.23236","S_60exp3":"73509.18933","URBCS_exp1":"","URBCS_exp2":"","URBCS_exp3":"","URBCS_exp4":""},{"Metabolite":"[ST] 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