{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001074","ANALYSIS_ID":"AN001756","VERSION":"1","CREATED_ON":"03-03-2022"},

"PROJECT":{"PROJECT_TITLE":"Open source discovery of starting points for next generation chemoprotective antimalarial drugs (Biofocus 1)","PROJECT_TYPE":"LC-MS Metabolomics","PROJECT_SUMMARY":"Hydrophilic LC-MS analysis of Biofocus 1 compounds as part of functional validation of publication.","INSTITUTE":"Pennsylvania State University","DEPARTMENT":"BMB","LABORATORY":"Llinás Laboratory","LAST_NAME":"Owen","FIRST_NAME":"Edward","ADDRESS":"W-122 Millennium Science Complex, Pollock Road, University Park, PA 16802","EMAIL":"eso5005@psu.edu","PHONE":"Lab: (814) 867-3527","FUNDING_SOURCE":"Bill & Melinda Gates Foundation","PROJECT_COMMENTS":"RAW files not submitted as untargeted analysis likely ongoing following publication","DOI":"http://dx.doi.org/10.21228/M8R38S"},

"STUDY":{"STUDY_TITLE":"Open source discovery of starting points for next generation chemoprotective antimalarial drugs (Biofocus 1)","STUDY_TYPE":"Drug Exposure","STUDY_SUMMARY":"Metabolic examination/confirmation of resistance mutations observed in study","INSTITUTE":"Pennsylvania State University","DEPARTMENT":"BMB","LABORATORY":"Llinás","LAST_NAME":"Owen","FIRST_NAME":"Edward","ADDRESS":"W-122 Millennium Science Complex, Pollock Road, University Park, PA 16802","EMAIL":"eso5005@psu.edu","PHONE":"(814) 867-3527","SUBMIT_DATE":"2018-02-15"},

"SUBJECT":{"SUBJECT_TYPE":"Cultured cells","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","GENOTYPE_STRAIN":"3D7","CELL_COUNTS":"1x10^8 per technical replicate","SPECIES_GROUP":"Plasmodium falciparum"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"ATQ-20170130",
"Factors":{"Drug":"Atovaquone","Treatment conc.":"10 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"ATQ-20170207",
"Factors":{"Drug":"Atovaquone","Treatment conc.":"10 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"ATQ-20170224",
"Factors":{"Drug":"Atovaquone","Treatment conc.":"10 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"ATQ-20170309",
"Factors":{"Drug":"Atovaquone","Treatment conc.":"10 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"ATQ-20170316",
"Factors":{"Drug":"Atovaquone","Treatment conc.":"10 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"ATQ-20170327",
"Factors":{"Drug":"Atovaquone","Treatment conc.":"10 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"ATQ-20170413",
"Factors":{"Drug":"Atovaquone","Treatment conc.":"10 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"ATQ-20170426",
"Factors":{"Drug":"Atovaquone","Treatment conc.":"10 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"ATQ-20170802",
"Factors":{"Drug":"Atovaquone","Treatment conc.":"10 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"ATQ-20170928",
"Factors":{"Drug":"Atovaquone","Treatment conc.":"10 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"ATQ-20171019",
"Factors":{"Drug":"Atovaquone","Treatment conc.":"10 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"MMV011772-20170928",
"Factors":{"Drug":"MMV011772","Treatment conc.":"6040 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"MMV1010248-20171019",
"Factors":{"Drug":"MMV1010248","Treatment conc.":"18795 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"MMV1068987-20171019",
"Factors":{"Drug":"MMV1068987","Treatment conc.":"7931.5 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"MMV1319550-20170207",
"Factors":{"Drug":"MMV1319550","Treatment conc.":"9680 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"MMV1319550-20170413",
"Factors":{"Drug":"MMV1319550","Treatment conc.":"9680 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"MMV1427995-20170130",
"Factors":{"Drug":"MMV1427995","Treatment conc.":"1389 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"MMV1427995-20170224",
"Factors":{"Drug":"MMV1427995","Treatment conc.":"1389 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"MMV1427995-20170413",
"Factors":{"Drug":"MMV1427995","Treatment conc.":"1389 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"MMV1431916-20170207",
"Factors":{"Drug":"MMV1431916","Treatment conc.":"6320 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"MMV1431916-20170426",
"Factors":{"Drug":"MMV1431916","Treatment conc.":"6320 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"MMV1432165-20170130",
"Factors":{"Drug":"MMV1432165","Treatment conc.":"1070 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"MMV1432165-20170224",
"Factors":{"Drug":"MMV1432165","Treatment conc.":"1070 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"MMV1432165-20170413",
"Factors":{"Drug":"MMV1432165","Treatment conc.":"1070 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"MMV1432711-20170802",
"Factors":{"Drug":"MMV1432711","Treatment conc.":"860 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"MMV1449124-20171019",
"Factors":{"Drug":"MMV1449124","Treatment conc.":"482.6 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"MMV1451822-20170207",
"Factors":{"Drug":"MMV1451822","Treatment conc.":"560 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"MMV1451822-20170327",
"Factors":{"Drug":"MMV1451822","Treatment conc.":"560 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"MMV1454442-20170130",
"Factors":{"Drug":"MMV1454442","Treatment conc.":"1730 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"MMV1454442-20170224",
"Factors":{"Drug":"MMV1454442","Treatment conc.":"1730 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"MMV1454442-20170413",
"Factors":{"Drug":"MMV1454442","Treatment conc.":"1730 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"MMV1490397-20170309",
"Factors":{"Drug":"MMV1490397","Treatment conc.":"1250 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"MMV1490397-20170426",
"Factors":{"Drug":"MMV1490397","Treatment conc.":"1250 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"MMV1490397-20171019",
"Factors":{"Drug":"MMV1490397","Treatment conc.":"1250 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"MMV1490405-20170309",
"Factors":{"Drug":"MMV1490405","Treatment conc.":"1130 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"MMV1490405-20170316",
"Factors":{"Drug":"MMV1490405","Treatment conc.":"1130 nM"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"ND-20170130",
"Factors":{"Drug":"None (Control)","Treatment conc.":"N/A"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"ND-20170207",
"Factors":{"Drug":"None (Control)","Treatment conc.":"N/A"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"ND-20170224",
"Factors":{"Drug":"None (Control)","Treatment conc.":"N/A"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"ND-20170309",
"Factors":{"Drug":"None (Control)","Treatment conc.":"N/A"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"ND-20170316",
"Factors":{"Drug":"None (Control)","Treatment conc.":"N/A"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"ND-20170327",
"Factors":{"Drug":"None (Control)","Treatment conc.":"N/A"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"ND-20170413",
"Factors":{"Drug":"None (Control)","Treatment conc.":"N/A"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"ND-20170426",
"Factors":{"Drug":"None (Control)","Treatment conc.":"N/A"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"ND-20170802",
"Factors":{"Drug":"None (Control)","Treatment conc.":"N/A"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"ND-20170928",
"Factors":{"Drug":"None (Control)","Treatment conc.":"N/A"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
},
{
"Subject ID":"-",
"Sample ID":"ND-20171019",
"Factors":{"Drug":"None (Control)","Treatment conc.":"N/A"},
"Additional sample data":{"Treatment time":"2.5hours","Techncial Replicates":"Triplicate"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Aspiration of 4 mL media, transfer of sample (1 mL containing infected red blood cells) to 1.5 mL tubes","COLLECTION_PROTOCOL_FILENAME":"Metabolite_Extraction_for_LCMS_2017_Llinas.pdf","SAMPLE_TYPE":"Parasite","COLLECTION_METHOD":"Aspiration of 4 mL media, transfer of sample (1 mL) to 1.5 mL tubes","COLLECTION_LOCATION":"Biological safety hood","COLLECTION_FREQUENCY":"once after 2.5 hours treatment","COLLECTION_DURATION":"Collection and extraction occurs in under 20 minutes per plate","VOLUMEORAMOUNT_COLLECTED":"1 mL containing 1x10^8 infected cells","STORAGE_CONDITIONS":"On ice","COLLECTION_VIALS":"1.5 mL eppendorf","STORAGE_VIALS":"1.5 mL eppendorf"},

"TREATMENT":{"TREATMENT_SUMMARY":"Infected Red Blood cells were exposed to Antimalarial Compounds, associated with sample names","TREATMENT_PROTOCOL_FILENAME":"Metabolite_Extraction_for_LCMS_2017_Llinas.pdf","TREATMENT":"Drug Treatment","TREATMENT_COMPOUND":"MMV1432165, MMV1451822, MMV1068987, MMV1490405, MMV1490397, MMV1449124, MMV1432711, MMV1454442, MMV1010248, MMV1319550, MMV1427995, MMV1431916, MMV011772","TREATMENT_ROUTE":"Addition to media","TREATMENT_DOSE":"10xIC50","TREATMENT_DOSEVOLUME":"10xIC50","TREATMENT_DOSEDURATION":"2.5 hours","TREATMENT_VEHICLE":"Stocks kept in either DMSO or Water","CELL_STORAGE":"Temperature/Gas Mixture controlled incubator","CELL_GROWTH_CONTAINER":"6-well plate","CELL_GROWTH_CONFIG":"5 mL per well, each with 1x10^8 cells","CELL_MEDIA":"RPMI 1640 w/ Albumax, Gentamycin, Hypoxanthine, HEPES, Sodium Bicarbonate","CELL_HARVESTING":"PBS Wash followed by 90% methanol extraction"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Samples washed in PBS, spun down, aspirated, extracted in 90% methanol with labelled aspartate, then dried, resuspended in water labelled with chlorpropamide","SAMPLEPREP_PROTOCOL_FILENAME":"Metabolite_Extraction_for_LCMS_2017_Llinas.pdf","PROCESSING_METHOD":"Wash, Lysis, Drying, resuspension","PROCESSING_STORAGE_CONDITIONS":"On ice","EXTRACTION_METHOD":"90% Methanol Lysis","EXTRACT_STORAGE":"-80℃","SAMPLE_RESUSPENSION":"100 uL water with chlorpropamide"},

"CHROMATOGRAPHY":{"INSTRUMENT_NAME":"Thermo Dionex Ultimate 3000","COLUMN_NAME":"Phenomenex Synergi Hydro RP (100 x 2mm, 2.5um)","CHROMATOGRAPHY_TYPE":"Reversed phase"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS"},

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive Plus Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"NEGATIVE"},

"MS_METABOLITE_DATA":{
"Units":"Average Peak Area",

"Data":[{"Metabolite":"2_3-Diphosphoglyceric acid","ATQ-20170130":"226380487.9000","ATQ-20170207":"1357339.9270","ATQ-20170224":"","ATQ-20170309":"","ATQ-20170316":"","ATQ-20170327":"","ATQ-20170413":"","ATQ-20170426":"","ATQ-20170802":"69189968.7500","ATQ-20170928":"1107999015.0000","ATQ-20171019":"1027064626.0000","MMV011772-20170928":"1831282349.0000","MMV1010248-20171019":"838207126.3000","MMV1068987-20171019":"437193326.3000","MMV1319550-20170207":"1747577.5400","MMV1319550-20170413":"","MMV1427995-20170130":"224887609.9000","MMV1427995-20170224":"","MMV1427995-20170413":"","MMV1431916-20170207":"2344775.7320","MMV1431916-20170426":"","MMV1432165-20170130":"280116874.2000","MMV1432165-20170224":"","MMV1432165-20170413":"","MMV1432711-20170802":"68819022.0800","MMV1449124-20171019":"1001598293.0000","MMV1451822-20170207":"1667594.4820","MMV1451822-20170327":"","MMV1454442-20170130":"174087438.9000","MMV1454442-20170224":"","MMV1454442-20170413":"","MMV1490397-20170309":"","MMV1490397-20170426":"","MMV1490397-20171019":"954000559.6000","MMV1490405-20170309":"","MMV1490405-20170316":"","ND-20170130":"248021594.2000","ND-20170207":"2352900.0230","ND-20170224":"","ND-20170309":"","ND-20170316":"","ND-20170327":"","ND-20170413":"","ND-20170426":"","ND-20170802":"83502182.0800","ND-20170928":"1259913349.0000","ND-20171019":"915023726.3000"},{"Metabolite":"2-dehydro-D-gluconate","ATQ-20170130":"","ATQ-20170207":"10018063.7800","ATQ-20170224":"","ATQ-20170309":"","ATQ-20170316":"595710.2897","ATQ-20170327":"4323082.7340","ATQ-20170413":"","ATQ-20170426":"121931.3347","ATQ-20170802":"1547362.8070","ATQ-20170928":"4656182.8340","ATQ-20171019":"1396470.4870","MMV011772-20170928":"5118585.1670","MMV1010248-20171019":"3386116.7200","MMV1068987-20171019":"3468053.0540","MMV1319550-20170207":"6299554.5890","MMV1319550-20170413":"","MMV1427995-20170130":"","MMV1427995-20170224":"","MMV1427995-20170413":"","MMV1431916-20170207":"8778868.9560","MMV1431916-20170426":"219845.5500","MMV1432165-20170130":"","MMV1432165-20170224":"","MMV1432165-20170413":"","MMV1432711-20170802":"1505881.4400","MMV1449124-20171019":"799915.3870","MMV1451822-20170207":"7244214.4260","MMV1451822-20170327":"3372575.0850","MMV1454442-20170130":"","MMV1454442-20170224":"","MMV1454442-20170413":"","MMV1490397-20170309":"","MMV1490397-20170426":"205447.9460","MMV1490397-20171019":"2328579.3870","MMV1490405-20170309":"","MMV1490405-20170316":"464211.9563","ND-20170130":"","ND-20170207":"4136198.0560","ND-20170224":"","ND-20170309":"","ND-20170316":"698792.0230","ND-20170327":"4486832.5720","ND-20170413":"","ND-20170426":"206217.6412","ND-20170802":"1254438.4070","ND-20170928":"4806085.1670","ND-20171019":"2765822.0540"},{"Metabolite":"2-Hydroxy-2-methylbutanedioic 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