{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000414","ANALYSIS_ID":"AN000656","VERSION":"1","CREATED_ON":"July 6, 2016, 12:23 pm"},

"PROJECT":{"PROJECT_TITLE":"Metabolomics-based screening of the Malaria Box reveals both novel and established mechanisms of action","PROJECT_SUMMARY":"Metabolomics-based screening of the Malaria Box reveals both novel and established mechanisms of action","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":"not provided","FUNDING_SOURCE":"NHMRC"},

"STUDY":{"STUDY_TITLE":"Metabolomics-based screening of the Malaria Box reveals both novel and established mechanisms of action","STUDY_TYPE":"Drug incubation","STUDY_SUMMARY":"Measuring the impact of MMV Malaria Box compounds on metabolism in Plasmodium falciparum-infected red blood cells","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":"126","TOTAL_SUBJECTS":"18","STUDY_COMMENTS":"524"},

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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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},
{
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{
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{
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},
{
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{
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{
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{
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{
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},
{
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{
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{
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},
{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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},
{
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},
{
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},
{
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},
{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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},
{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
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{
"Subject ID":"ciMB1_H09",
"Sample ID":"ciMB1_H09d",
"Factors":{"Drug":"MB1_H09"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB1_H10",
"Sample ID":"ciMB1_H10a",
"Factors":{"Drug":"MB1_H10"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB1_H10",
"Sample ID":"ciMB1_H10b",
"Factors":{"Drug":"MB1_H10"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB1_H10",
"Sample ID":"ciMB1_H10c",
"Factors":{"Drug":"MB1_H10"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB1_H10",
"Sample ID":"ciMB1_H10d",
"Factors":{"Drug":"MB1_H10"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB1_H11",
"Sample ID":"ciMB1_H11a",
"Factors":{"Drug":"MB1_H11"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB1_H11",
"Sample ID":"ciMB1_H11b",
"Factors":{"Drug":"MB1_H11"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB1_H11",
"Sample ID":"ciMB1_H11c",
"Factors":{"Drug":"MB1_H11"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB1_H11",
"Sample ID":"ciMB1_H11d",
"Factors":{"Drug":"MB1_H11"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A02",
"Sample ID":"ciMB2_A02a",
"Factors":{"Drug":"MB2_A02"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A02",
"Sample ID":"ciMB2_A02b",
"Factors":{"Drug":"MB2_A02"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A02",
"Sample ID":"ciMB2_A02c",
"Factors":{"Drug":"MB2_A02"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A02",
"Sample ID":"ciMB2_A02d",
"Factors":{"Drug":"MB2_A02"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A03",
"Sample ID":"ciMB2_A03a",
"Factors":{"Drug":"MB2_A03"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A03",
"Sample ID":"ciMB2_A03b",
"Factors":{"Drug":"MB2_A03"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A03",
"Sample ID":"ciMB2_A03c",
"Factors":{"Drug":"MB2_A03"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A03",
"Sample ID":"ciMB2_A03d",
"Factors":{"Drug":"MB2_A03"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A04",
"Sample ID":"ciMB2_A04a",
"Factors":{"Drug":"MB2_A04"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A04",
"Sample ID":"ciMB2_A04b",
"Factors":{"Drug":"MB2_A04"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A04",
"Sample ID":"ciMB2_A04c",
"Factors":{"Drug":"MB2_A04"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A04",
"Sample ID":"ciMB2_A04d",
"Factors":{"Drug":"MB2_A04"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A05",
"Sample ID":"ciMB2_A05a",
"Factors":{"Drug":"MB2_A05"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A05",
"Sample ID":"ciMB2_A05b",
"Factors":{"Drug":"MB2_A05"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A05",
"Sample ID":"ciMB2_A05c",
"Factors":{"Drug":"MB2_A05"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A05",
"Sample ID":"ciMB2_A05d",
"Factors":{"Drug":"MB2_A05"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A06",
"Sample ID":"ciMB2_A06a",
"Factors":{"Drug":"MB2_A06"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A06",
"Sample ID":"ciMB2_A06b",
"Factors":{"Drug":"MB2_A06"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A06",
"Sample ID":"ciMB2_A06c",
"Factors":{"Drug":"MB2_A06"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A06",
"Sample ID":"ciMB2_A06d",
"Factors":{"Drug":"MB2_A06"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A07",
"Sample ID":"ciMB2_A07a",
"Factors":{"Drug":"MB2_A07"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A07",
"Sample ID":"ciMB2_A07b",
"Factors":{"Drug":"MB2_A07"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A07",
"Sample ID":"ciMB2_A07c",
"Factors":{"Drug":"MB2_A07"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A07",
"Sample ID":"ciMB2_A07d",
"Factors":{"Drug":"MB2_A07"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A08",
"Sample ID":"ciMB2_A08a",
"Factors":{"Drug":"MB2_A08"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A08",
"Sample ID":"ciMB2_A08b",
"Factors":{"Drug":"MB2_A08"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A08",
"Sample ID":"ciMB2_A08c",
"Factors":{"Drug":"MB2_A08"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A08",
"Sample ID":"ciMB2_A08d",
"Factors":{"Drug":"MB2_A08"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A09",
"Sample ID":"ciMB2_A09a",
"Factors":{"Drug":"MB2_A09"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A09",
"Sample ID":"ciMB2_A09b",
"Factors":{"Drug":"MB2_A09"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A09",
"Sample ID":"ciMB2_A09c",
"Factors":{"Drug":"MB2_A09"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A09",
"Sample ID":"ciMB2_A09d",
"Factors":{"Drug":"MB2_A09"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A10",
"Sample ID":"ciMB2_A10a",
"Factors":{"Drug":"MB2_A10"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A10",
"Sample ID":"ciMB2_A10b",
"Factors":{"Drug":"MB2_A10"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A10",
"Sample ID":"ciMB2_A10c",
"Factors":{"Drug":"MB2_A10"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A10",
"Sample ID":"ciMB2_A10d",
"Factors":{"Drug":"MB2_A10"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A11",
"Sample ID":"ciMB2_A11a",
"Factors":{"Drug":"MB2_A11"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A11",
"Sample ID":"ciMB2_A11b",
"Factors":{"Drug":"MB2_A11"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A11",
"Sample ID":"ciMB2_A11c",
"Factors":{"Drug":"MB2_A11"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciMB2_A11",
"Sample ID":"ciMB2_A11d",
"Factors":{"Drug":"MB2_A11"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciQT_MB1H",
"Sample ID":"ciQT_MB1Ha",
"Factors":{"Drug":"QT_MB1H"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciQT_MB1H",
"Sample ID":"ciQT_MB1Hb",
"Factors":{"Drug":"QT_MB1H"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciQT_MB2A",
"Sample ID":"ciQT_MB2Aa",
"Factors":{"Drug":"QT_MB2A"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"ciQT_MB2A",
"Sample ID":"ciQT_MB2Ab",
"Factors":{"Drug":"QT_MB2A"},
"Additional sample data":{"Plate":"6"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC01",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC02",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC03",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC04",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC05",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC06",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC07",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC08",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC09",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC10",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC11",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC12",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC13",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC14",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC15",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC16",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC01",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC02",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC03",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC04",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC05",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC06",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC07",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC08",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC10",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC11",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC12",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC13",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC14",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC15",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCa",
"Sample ID":"PBQC16",
"Factors":{"Drug":"PBQCa"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCb",
"Sample ID":"QC00",
"Factors":{"Drug":"PBQCb"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCb",
"Sample ID":"QC01",
"Factors":{"Drug":"PBQCb"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCb",
"Sample ID":"QC02",
"Factors":{"Drug":"PBQCb"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCb",
"Sample ID":"QC02a",
"Factors":{"Drug":"PBQCb"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCb",
"Sample ID":"QC03",
"Factors":{"Drug":"PBQCb"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCb",
"Sample ID":"QC04",
"Factors":{"Drug":"PBQCb"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCb",
"Sample ID":"QC05",
"Factors":{"Drug":"PBQCb"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCb",
"Sample ID":"QC06",
"Factors":{"Drug":"PBQCb"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCc",
"Sample ID":"QC1_DC11000",
"Factors":{"Drug":"PBQCc"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCc",
"Sample ID":"QC2_DC11000",
"Factors":{"Drug":"PBQCc"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCc",
"Sample ID":"QC3_DC11000",
"Factors":{"Drug":"PBQCc"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCd",
"Sample ID":"QC00",
"Factors":{"Drug":"PBQCd"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCd",
"Sample ID":"QC1",
"Factors":{"Drug":"PBQCd"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCd",
"Sample ID":"QC2",
"Factors":{"Drug":"PBQCd"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCd",
"Sample ID":"QC3",
"Factors":{"Drug":"PBQCd"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCd",
"Sample ID":"QC4",
"Factors":{"Drug":"PBQCd"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"PBQCd",
"Sample ID":"QC5",
"Factors":{"Drug":"PBQCd"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"Blank",
"Sample ID":"blank1",
"Factors":{"Drug":"Blank"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"Blank",
"Sample ID":"Blank1_140319142833",
"Factors":{"Drug":"Blank"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"Blank",
"Sample ID":"Blank2",
"Factors":{"Drug":"Blank"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"Blank",
"Sample ID":"Blank3",
"Factors":{"Drug":"Blank"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"Blank",
"Sample ID":"Blankrestart",
"Factors":{"Drug":"Blank"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"Blank",
"Sample ID":"blankstart",
"Factors":{"Drug":"Blank"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"Blank",
"Sample ID":"bMSolvent",
"Factors":{"Drug":"Blank"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"Blank",
"Sample ID":"BMSolventb",
"Factors":{"Drug":"Blank"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"Blank",
"Sample ID":"bMSolventb",
"Factors":{"Drug":"Blank"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"Blank",
"Sample ID":"BMSolventb_140311064719",
"Factors":{"Drug":"Blank"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"Blank",
"Sample ID":"bMSolventc",
"Factors":{"Drug":"Blank"},
"Additional sample data":{"Plate":"-"}
},
{
"Subject ID":"Blank",
"Sample ID":"BMSolventd",
"Factors":{"Drug":"Blank"},
"Additional sample data":{"Plate":"-"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Asexual P. falciparum (3D7) were cultured with minor modifications to the method of Trager and Jensen using human RBC (Australian Red Cross Blood Service) at 3% hematocrit in modified RPMI medium containing hypoxanthine and 0.5% (w/v) albumax at 37 °C under defined atmosphere (95% N2, 4% CO2, 1% O2). Parasites were synchronized with 5% (w/v) sorbitol twice at an interval of 14 hours and cultured for a further 58 hours to ensure all experiments were performed on mid-trophozoite stage cultures (~30 h post infection) at 7-8% parasitaemia.","SAMPLE_TYPE":"Cell"},

"TREATMENT":{"TREATMENT_SUMMARY":"Cultures (200 µL) were incubated with test compounds (1 µM) for 5 hours in 96-well plates. Four replicate incubations of each compound were conducted and analyzed. Untreated controls contained equivalent amounts of DMSO (as vehicle), and additional ‘quench test’ controls were prepared whereby the test compounds were added after the quenching step, to allow detection of test compound-derived LC-MS features that did not arise from biochemical metabolism within the cells. Each plate contained 10 or 20 test compounds in addition to positive controls (artemisinin and/or atovaquone) and negative controls (untreated DMSO and ‘quench test’ described above). Incubations and extractions for the 100 test compounds (10 compounds with known antimalarial activity and 90 of the highest priority compounds from the Malaria Box including all of plate A and the first row of plate B) were performed in three separate batches, with the known antimalarial compounds and first 10 Malaria Box compounds in the first batch, the next 40 Malaria Box compounds in the second batch, and the following 40 Malaria Box compounds in the third batch.","TREATMENT_COMPOUND":"Antimalarials and MMV Malaria Box compounds","TREATMENT_DOSE":"1 micromolar","TREATMENT_DOSEDURATION":"5 hours","TREATMENT_VEHICLE":"DMSO","CELL_GROWTH_CONTAINER":"96-well V-bottomed plate","CELL_MEDIA":"RPMI-HEPES","CELL_ENVIR_COND":"37 °C under defined atmosphere (95% N2, 4% CO2, 1% O2)","CELL_MEDIA_LASTCHANGED":"18 hours"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Culture medium was removed by aspiration, and the metabolism of the settled iRBCs quenched by addition of ice-cold phosphate buffered saline (PBS). Subsequent steps were performed on ice. Cells were pelleted by centrifugation for 5 min at 1000 × g and the PBS supernatant removed prior to the addition of 135 µL methanol (containing internal standard compounds: CHAPS, CAPS and PIPES) and rapid mixing by pipetting three times to extract iRBC metabolites. Samples were left on ice with gentle agitation for 60 minutes, then centrifuged at 3000 × g to remove the insoluble material. Supernatants were transferred to glass HPLC vials and stored (< 4 months) at -80 °C until analysis.","PROCESSING_METHOD":"Lysis with organic solvent and mixing at 4°C","PROCESSING_STORAGE_CONDITIONS":"on ice or 4°C","EXTRACTION_METHOD":"Methanol (10:1)","EXTRACT_STORAGE":"-80°C","SAMPLE_SPIKING":"internal standards (CHAPS, CAPS, PIPES all at 1 µM) mixed in extraction solvent","CELL_TYPE":"Plasmodium falciparum-infected red blood cells (8% parasitaemia and 3% haematocrit"},

"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","METHODS_FILENAME":"pHILIC_32min_posneg_71114.meth","SOLVENT_A":"20 mM ammonium carbonate in water","SOLVENT_B":"100% acetonitrile","INJECTION_TEMPERATURE":"4 °C","INTERNAL_STANDARD":"internal standards (CHAPS, CAPS, PIPES; all at 1 µM)","SAMPLE_INJECTION":"10 μL"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","SOFTWARE_VERSION":"Xcalibur","ACQUISITION_DATE":"06/03/2014 to 09/04/2014","DATA_FORMAT":".raw"},

"MS":{"MS_COMMENTS":"-","INSTRUMENT_NAME":"Thermo Q Exactive Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","CAPILLARY_TEMPERATURE":"300°C","CAPILLARY_VOLTAGE":"-50V","DRY_GAS_FLOW":"20","FRAGMENTATION_METHOD":"None","ION_SPRAY_VOLTAGE":"3.5kV","DESOLVATION_GAS_FLOW":"50","DESOLVATION_TEMPERATURE":"150°C","RESOLUTION_SETTING":"35000","SCAN_RANGE_MOVERZ":"85- 1275 m/z"},

"MS_METABOLITE_DATA":{
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m/z":"246.0506013","PubChem ID":"","KEGG ID":"C03274"},{"Metabolite":"2,3,5-Trihydroxytoluene","retention index":"12.77612467","quantified m/z":"140.0473471","PubChem ID":"","KEGG ID":"C03338"},{"Metabolite":"sn-glycerol-1-phosphate","retention index":"14.31531145","quantified m/z":"172.013579","PubChem ID":"","KEGG ID":"C00623"},{"Metabolite":"Cyclic ADP-ribose","retention index":"13.80569461","quantified m/z":"541.0606777","PubChem ID":"","KEGG ID":"C13050"},{"Metabolite":"phosphinomethylisomalate","retention index":"12.44704105","quantified m/z":"212.0086658","PubChem ID":"","KEGG ID":""},{"Metabolite":"nonulose 9-phosphate","retention index":"16.52407938","quantified m/z":"350.06163","PubChem ID":"","KEGG ID":""},{"Metabolite":"Monomethyl sulfate","retention index":"8.076090156","quantified m/z":"111.9830315","PubChem ID":"","KEGG ID":"C02704"},{"Metabolite":"melibionate","retention index":"14.96084296","quantified m/z":"358.1109356","PubChem ID":"","KEGG ID":""},{"Metabolite":"Furfural","retention index":"14.46608979","quantified m/z":"96.02113159","PubChem ID":"","KEGG ID":"C14279"},{"Metabolite":"N-Acetylanthranilate","retention index":"7.397439567","quantified m/z":"179.0582006","PubChem ID":"","KEGG ID":"C06332"},{"Metabolite":"D-myo-Inositol 1,2-cyclic phosphate","retention index":"16.69071812","quantified m/z":"242.0194885","PubChem ID":"","KEGG ID":"C04299"},{"Metabolite":"octulose 8-phosphate","retention index":"16.21637593","quantified m/z":"320.0509187","PubChem ID":"","KEGG ID":""},{"Metabolite":"3-Methyleneoxindole","retention index":"7.702899084","quantified m/z":"145.0527211","PubChem ID":"","KEGG ID":"C02796"},{"Metabolite":"Gentisyl alcohol","retention index":"11.72787851","quantified m/z":"140.0473543","PubChem ID":"","KEGG ID":"C10792"},{"Metabolite":"(R)-2-Hydroxystearate","retention index":"3.846125458","quantified m/z":"300.2665524","PubChem ID":"","KEGG ID":"C03042"},{"Metabolite":"3-Succinoylpyridine","retention index":"5.874698742","quantified m/z":"179.0581917","PubChem ID":"","KEGG ID":""},{"Metabolite":"N-D-Glucosylarylamine","retention index":"7.641858485","quantified m/z":"255.1106383","PubChem ID":"","KEGG ID":"C03142"},{"Metabolite":"P-DPD","retention index":"14.89131308","quantified m/z":"212.0085907","PubChem ID":"","KEGG ID":""}]
}

}