{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001881","ANALYSIS_ID":"AN003041","VERSION":"1","CREATED_ON":"July 19, 2021, 12:08 pm"},

"PROJECT":{"PROJECT_TITLE":"Predator Cues Target Signaling Pathways in Toxic Algal Metabolome","PROJECT_TYPE":"Metabolomics to elucidate signaling pathway","PROJECT_SUMMARY":"Metabolomics investigation of the phytoplankton Alexandrium minutum with and without copepod cues in order to explore cell signaling involved in toxin induction.","INSTITUTE":"Georgia Institute of Technology","DEPARTMENT":"School of Biological Sciences, School of Chemistry and Biochemistry, Center for Microbial Dynamics and Infection, Parker H. Petit Institute for Bioengineering and Bioscience","LABORATORY":"Kubanek Lab","LAST_NAME":"Brown","FIRST_NAME":"Emily","ADDRESS":"950 Atlantic Dr Atlanta, GA, 30332, USA","EMAIL":"julia.kubanek@biosci.gatech.edu","PHONE":"404-894-8424","PROJECT_COMMENTS":"This study has 3 parts: 2 NMR (polar and non-polar metabolites) and MS","CONTRIBUTORS":"Emily R. Brown, Sam G. Moore, David A. Gaul, and Julia Kubanek"},

"STUDY":{"STUDY_TITLE":"NMR Predator Cues Target Signaling Pathways in Toxic Algal Metabolome (Non-polar metabolites)","STUDY_TYPE":"1H NMR Metabolomics to elucidate signaling pathway","STUDY_SUMMARY":"Metabolomics investigation of the phytoplankton Alexandrium minutum with and without copepod cues in order to explore cell signaling involved in toxin induction.","INSTITUTE":"Georgia Institute of Technology","DEPARTMENT":"School of Biological Sciences, School of Chemistry and Biochemistry, Center for Microbial Dynamics and Infection, Parker H. Petit Institute for Bioengineering and Bioscience","LABORATORY":"Kubanek Lab","LAST_NAME":"Brown","FIRST_NAME":"Emily","ADDRESS":"950 Atlantic Dr Atlanta, Georgia USA 30332","EMAIL":"julia.kubanek@biosci.gatech.edu","PHONE":"404-894-8424","NUM_GROUPS":"2","TOTAL_SUBJECTS":"40","STUDY_COMMENTS":"Part 2 of 3. This part includes NMR analysis of non-polar metabolites using oPLSDA. Parts 1 and 3 inlcude NMR analysis of polar metabolites and the corresponding mass spectrometry metabolomics for both polar and non-polar metabolites."},

"SUBJECT":{"SUBJECT_TYPE":"Other organism","SUBJECT_SPECIES":"Alexandrium minutum","TAXONOMY_ID":"39455","GENOTYPE_STRAIN":"CCMP 113","GENDER":"Not applicable"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"Control 1",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control 1","RAW_FILE_NAME":"Control 1","Cellular_toxicity (fmol)":"0.3","Cells_per_mL":"20547","Cells_in_polar_NMR_analysis":"3821742","Polar_NMR_solvent_volume (uL)":"224","Cells_in_nonpolar_NMR_analysis":"5095656","Nonpolar_NMR_solvent_volume (uL)":"224","Cells_in_polar_MS_analysis":"1273914","Polar_MS_solvent_volume (uL)":"280","Cells_in_nonpolar_MS_analysis":"5095656","Nonpolar_MS_solvent_volume (uL)":"922"}
},
{
"Subject ID":"-",
"Sample ID":"Control 2",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control 2","RAW_FILE_NAME":"Control 2","Cellular_toxicity (fmol)":"0.36","Cells_per_mL":"20299","Cells_in_polar_NMR_analysis":"3775614","Polar_NMR_solvent_volume (uL)":"222","Cells_in_nonpolar_NMR_analysis":"5034152","Nonpolar_NMR_solvent_volume (uL)":"222","Cells_in_polar_MS_analysis":"1258538","Polar_MS_solvent_volume (uL)":"277","Cells_in_nonpolar_MS_analysis":"5034152","Nonpolar_MS_solvent_volume (uL)":"908"}
},
{
"Subject ID":"-",
"Sample ID":"Control 3",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control 3","RAW_FILE_NAME":"Control 3","Cellular_toxicity (fmol)":"0.4","Cells_per_mL":"20670","Cells_in_polar_NMR_analysis":"3844620","Polar_NMR_solvent_volume (uL)":"226","Cells_in_nonpolar_NMR_analysis":"5126160","Nonpolar_NMR_solvent_volume (uL)":"226","Cells_in_polar_MS_analysis":"1281540","Polar_MS_solvent_volume (uL)":"282","Cells_in_nonpolar_MS_analysis":"5126160","Nonpolar_MS_solvent_volume (uL)":"1128"}
},
{
"Subject ID":"-",
"Sample ID":"Control 4",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control 4","RAW_FILE_NAME":"Control 4","Cellular_toxicity (fmol)":"0.45","Cells_per_mL":"20299","Cells_in_polar_NMR_analysis":"3775614","Polar_NMR_solvent_volume (uL)":"222","Cells_in_nonpolar_NMR_analysis":"5034152","Nonpolar_NMR_solvent_volume (uL)":"222","Cells_in_polar_MS_analysis":"1258538","Polar_MS_solvent_volume (uL)":"277","Cells_in_nonpolar_MS_analysis":"5034152","Nonpolar_MS_solvent_volume (uL)":"1108"}
},
{
"Subject ID":"-",
"Sample ID":"Control 5",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control 5","RAW_FILE_NAME":"Control 5","Cellular_toxicity (fmol)":"0.29","Cells_per_mL":"20670","Cells_in_polar_NMR_analysis":"3844620","Polar_NMR_solvent_volume (uL)":"226","Cells_in_nonpolar_NMR_analysis":"5126160","Nonpolar_NMR_solvent_volume (uL)":"226","Cells_in_polar_MS_analysis":"1281540","Polar_MS_solvent_volume (uL)":"282","Cells_in_nonpolar_MS_analysis":"5126160","Nonpolar_MS_solvent_volume (uL)":"1128"}
},
{
"Subject ID":"-",
"Sample ID":"Control 6",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control 6","RAW_FILE_NAME":"Control 6","Cellular_toxicity (fmol)":"0.46","Cells_per_mL":"21165","Cells_in_polar_NMR_analysis":"3936690","Polar_NMR_solvent_volume (uL)":"231","Cells_in_nonpolar_NMR_analysis":"5248920","Nonpolar_NMR_solvent_volume (uL)":"231","Cells_in_polar_MS_analysis":"1312230","Polar_MS_solvent_volume (uL)":"289","Cells_in_nonpolar_MS_analysis":"5248920","Nonpolar_MS_solvent_volume (uL)":"1155"}
},
{
"Subject ID":"-",
"Sample ID":"Control 7",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control 7","RAW_FILE_NAME":"Control 7","Cellular_toxicity (fmol)":"0.43","Cells_per_mL":"20299","Cells_in_polar_NMR_analysis":"3775614","Polar_NMR_solvent_volume (uL)":"222","Cells_in_nonpolar_NMR_analysis":"5034152","Nonpolar_NMR_solvent_volume (uL)":"222","Cells_in_polar_MS_analysis":"1258538","Polar_MS_solvent_volume (uL)":"277","Cells_in_nonpolar_MS_analysis":"5034152","Nonpolar_MS_solvent_volume (uL)":"1108"}
},
{
"Subject ID":"-",
"Sample ID":"Control 8",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control 8","RAW_FILE_NAME":"Control 8","Cellular_toxicity (fmol)":"0.41","Cells_per_mL":"20794","Cells_in_polar_NMR_analysis":"3867684","Polar_NMR_solvent_volume (uL)":"227","Cells_in_nonpolar_NMR_analysis":"5156912","Nonpolar_NMR_solvent_volume (uL)":"227","Cells_in_polar_MS_analysis":"1289228","Polar_MS_solvent_volume (uL)":"284","Cells_in_nonpolar_MS_analysis":"5156912","Nonpolar_MS_solvent_volume (uL)":"1135"}
},
{
"Subject ID":"-",
"Sample ID":"Control 9",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control 9","RAW_FILE_NAME":"Control 9","Cellular_toxicity (fmol)":"0.34","Cells_per_mL":"20423","Cells_in_polar_NMR_analysis":"3798678","Polar_NMR_solvent_volume (uL)":"223","Cells_in_nonpolar_NMR_analysis":"5064904","Nonpolar_NMR_solvent_volume (uL)":"223","Cells_in_polar_MS_analysis":"1266226","Polar_MS_solvent_volume (uL)":"279","Cells_in_nonpolar_MS_analysis":"5064904","Nonpolar_MS_solvent_volume (uL)":"1115"}
},
{
"Subject ID":"-",
"Sample ID":"Control 10",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control 10","RAW_FILE_NAME":"Control 10","Cellular_toxicity (fmol)":"0.34","Cells_per_mL":"20670","Cells_in_polar_NMR_analysis":"3844620","Polar_NMR_solvent_volume (uL)":"226","Cells_in_nonpolar_NMR_analysis":"5126160","Nonpolar_NMR_solvent_volume (uL)":"226","Cells_in_polar_MS_analysis":"1281540","Polar_MS_solvent_volume (uL)":"282","Cells_in_nonpolar_MS_analysis":"5126160","Nonpolar_MS_solvent_volume (uL)":"1128"}
},
{
"Subject ID":"-",
"Sample ID":"Control 11",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control 11","RAW_FILE_NAME":"Control 11","Cellular_toxicity (fmol)":"0.4","Cells_per_mL":"19433","Cells_in_polar_NMR_analysis":"3614538","Polar_NMR_solvent_volume (uL)":"212","Cells_in_nonpolar_NMR_analysis":"4819384","Nonpolar_NMR_solvent_volume (uL)":"212","Cells_in_polar_MS_analysis":"1204846","Polar_MS_solvent_volume (uL)":"265","Cells_in_nonpolar_MS_analysis":"4819384","Nonpolar_MS_solvent_volume (uL)":"1061"}
},
{
"Subject ID":"-",
"Sample ID":"Control 12",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control 12","RAW_FILE_NAME":"Control 12","Cellular_toxicity (fmol)":"0.43","Cells_per_mL":"20423","Cells_in_polar_NMR_analysis":"3798678","Polar_NMR_solvent_volume (uL)":"223","Cells_in_nonpolar_NMR_analysis":"5064904","Nonpolar_NMR_solvent_volume (uL)":"223","Cells_in_polar_MS_analysis":"1266226","Polar_MS_solvent_volume (uL)":"279","Cells_in_nonpolar_MS_analysis":"5064904","Nonpolar_MS_solvent_volume (uL)":"915"}
},
{
"Subject ID":"-",
"Sample ID":"Control 13",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"N/A","RAW_FILE_NAME":"Control 13","Cellular_toxicity (fmol)":"0.31","Cells_per_mL":"20299","Cells_in_polar_NMR_analysis":"3775614","Polar_NMR_solvent_volume (uL)":"222","Cells_in_nonpolar_NMR_analysis":"5034152","Nonpolar_NMR_solvent_volume (uL)":"222","Cells_in_polar_MS_analysis":"1258538","Polar_MS_solvent_volume (uL)":"277","Cells_in_nonpolar_MS_analysis":"5034152","Nonpolar_MS_solvent_volume (uL)":"1108"}
},
{
"Subject ID":"-",
"Sample ID":"Control 14",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control 14","RAW_FILE_NAME":"Control 14","Cellular_toxicity (fmol)":"0.36","Cells_per_mL":"20175","Cells_in_polar_NMR_analysis":"3752550","Polar_NMR_solvent_volume (uL)":"220","Cells_in_nonpolar_NMR_analysis":"5003400","Nonpolar_NMR_solvent_volume (uL)":"220","Cells_in_polar_MS_analysis":"1250850","Polar_MS_solvent_volume (uL)":"275","Cells_in_nonpolar_MS_analysis":"5003400","Nonpolar_MS_solvent_volume (uL)":"1101"}
},
{
"Subject ID":"-",
"Sample ID":"Control 15",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control 15","RAW_FILE_NAME":"Control 15","Cellular_toxicity (fmol)":"0.37","Cells_per_mL":"20052","Cells_in_polar_NMR_analysis":"3729672","Polar_NMR_solvent_volume (uL)":"219","Cells_in_nonpolar_NMR_analysis":"4972896","Nonpolar_NMR_solvent_volume (uL)":"219","Cells_in_polar_MS_analysis":"1243224","Polar_MS_solvent_volume (uL)":"274","Cells_in_nonpolar_MS_analysis":"4972896","Nonpolar_MS_solvent_volume (uL)":"895"}
},
{
"Subject ID":"-",
"Sample ID":"Control 16",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control 16","RAW_FILE_NAME":"Control 16","Cellular_toxicity (fmol)":"0.43","Cells_per_mL":"20670","Cells_in_polar_NMR_analysis":"3844620","Polar_NMR_solvent_volume (uL)":"226","Cells_in_nonpolar_NMR_analysis":"5126160","Nonpolar_NMR_solvent_volume (uL)":"226","Cells_in_polar_MS_analysis":"1281540","Polar_MS_solvent_volume (uL)":"282","Cells_in_nonpolar_MS_analysis":"5126160","Nonpolar_MS_solvent_volume (uL)":"1128"}
},
{
"Subject ID":"-",
"Sample ID":"Control 17",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control 17","RAW_FILE_NAME":"Control 17","Cellular_toxicity (fmol)":"0.43","Cells_per_mL":"21165","Cells_in_polar_NMR_analysis":"3936690","Polar_NMR_solvent_volume (uL)":"231","Cells_in_nonpolar_NMR_analysis":"5248920","Nonpolar_NMR_solvent_volume (uL)":"231","Cells_in_polar_MS_analysis":"1312230","Polar_MS_solvent_volume (uL)":"289","Cells_in_nonpolar_MS_analysis":"5248920","Nonpolar_MS_solvent_volume (uL)":"1155"}
},
{
"Subject ID":"-",
"Sample ID":"Control 18",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control 18","RAW_FILE_NAME":"Control 18","Cellular_toxicity (fmol)":"0.34","Cells_per_mL":"21165","Cells_in_polar_NMR_analysis":"3936690","Polar_NMR_solvent_volume (uL)":"231","Cells_in_nonpolar_NMR_analysis":"5248920","Nonpolar_NMR_solvent_volume (uL)":"231","Cells_in_polar_MS_analysis":"1312230","Polar_MS_solvent_volume (uL)":"289","Cells_in_nonpolar_MS_analysis":"5248920","Nonpolar_MS_solvent_volume (uL)":"1125"}
},
{
"Subject ID":"-",
"Sample ID":"Control 19",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control 19","RAW_FILE_NAME":"Control 19","Cellular_toxicity (fmol)":"0.41","Cells_per_mL":"20547","Cells_in_polar_NMR_analysis":"3821742","Polar_NMR_solvent_volume (uL)":"224","Cells_in_nonpolar_NMR_analysis":"5095656","Nonpolar_NMR_solvent_volume (uL)":"224","Cells_in_polar_MS_analysis":"1273914","Polar_MS_solvent_volume (uL)":"280","Cells_in_nonpolar_MS_analysis":"5095656","Nonpolar_MS_solvent_volume (uL)":"1122"}
},
{
"Subject ID":"-",
"Sample ID":"Control 20",
"Factors":{"Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"Control 20","RAW_FILE_NAME":"Control 20","Cellular_toxicity (fmol)":"0.35","Cells_per_mL":"19309","Cells_in_polar_NMR_analysis":"3591474","Polar_NMR_solvent_volume (uL)":"211","Cells_in_nonpolar_NMR_analysis":"4788632","Nonpolar_NMR_solvent_volume (uL)":"211","Cells_in_polar_MS_analysis":"1197158","Polar_MS_solvent_volume (uL)":"264","Cells_in_nonpolar_MS_analysis":"4788632","Nonpolar_MS_solvent_volume (uL)":"854"}
},
{
"Subject ID":"-",
"Sample ID":"Copepodamide 1",
"Factors":{"Treatment":"Copepodamide"},
"Additional sample data":{"RAW_FILE_NAME":"Copepodamide 1","RAW_FILE_NAME":"Copepodamide 1","Cellular_toxicity (fmol)":"0.95","Cells_per_mL":"19804","Cells_in_polar_NMR_analysis":"3683544","Polar_NMR_solvent_volume (uL)":"216","Cells_in_nonpolar_NMR_analysis":"4911392","Nonpolar_NMR_solvent_volume (uL)":"216","Cells_in_polar_MS_analysis":"1227848","Polar_MS_solvent_volume (uL)":"270","Cells_in_nonpolar_MS_analysis":"4911392","Nonpolar_MS_solvent_volume (uL)":"1081"}
},
{
"Subject ID":"-",
"Sample ID":"Copepodamide 2",
"Factors":{"Treatment":"Copepodamide"},
"Additional sample data":{"RAW_FILE_NAME":"Copepodamide 2","RAW_FILE_NAME":"Copepodamide 2","Cellular_toxicity (fmol)":"0.78","Cells_per_mL":"19309","Cells_in_polar_NMR_analysis":"3591474","Polar_NMR_solvent_volume (uL)":"211","Cells_in_nonpolar_NMR_analysis":"4788632","Nonpolar_NMR_solvent_volume (uL)":"211","Cells_in_polar_MS_analysis":"1197158","Polar_MS_solvent_volume (uL)":"264","Cells_in_nonpolar_MS_analysis":"4788632","Nonpolar_MS_solvent_volume (uL)":"1054"}
},
{
"Subject ID":"-",
"Sample ID":"Copepodamide 3",
"Factors":{"Treatment":"Copepodamide"},
"Additional sample data":{"RAW_FILE_NAME":"Copepodamide 3","RAW_FILE_NAME":"Copepodamide 3","Cellular_toxicity (fmol)":"0.64","Cells_per_mL":"21165","Cells_in_polar_NMR_analysis":"3936690","Polar_NMR_solvent_volume (uL)":"231","Cells_in_nonpolar_NMR_analysis":"5248920","Nonpolar_NMR_solvent_volume (uL)":"231","Cells_in_polar_MS_analysis":"1312230","Polar_MS_solvent_volume (uL)":"289","Cells_in_nonpolar_MS_analysis":"5248920","Nonpolar_MS_solvent_volume (uL)":"1155"}
},
{
"Subject ID":"-",
"Sample ID":"Copepodamide 4",
"Factors":{"Treatment":"Copepodamide"},
"Additional sample data":{"RAW_FILE_NAME":"Copepodamide 4","RAW_FILE_NAME":"Copepodamide 4","Cellular_toxicity (fmol)":"1.02","Cells_per_mL":"18938","Cells_in_polar_NMR_analysis":"3522468","Polar_NMR_solvent_volume (uL)":"207","Cells_in_nonpolar_NMR_analysis":"4696624","Nonpolar_NMR_solvent_volume (uL)":"207","Cells_in_polar_MS_analysis":"1174156","Polar_MS_solvent_volume (uL)":"228","Cells_in_nonpolar_MS_analysis":"4696624","Nonpolar_MS_solvent_volume (uL)":"1034"}
},
{
"Subject ID":"-",
"Sample ID":"Copepodamide 5",
"Factors":{"Treatment":"Copepodamide"},
"Additional sample data":{"RAW_FILE_NAME":"Copepodamide 5","RAW_FILE_NAME":"Copepodamide 5","Cellular_toxicity (fmol)":"0.69","Cells_per_mL":"20299","Cells_in_polar_NMR_analysis":"3775614","Polar_NMR_solvent_volume (uL)":"222","Cells_in_nonpolar_NMR_analysis":"5034152","Nonpolar_NMR_solvent_volume (uL)":"222","Cells_in_polar_MS_analysis":"1258538","Polar_MS_solvent_volume (uL)":"277","Cells_in_nonpolar_MS_analysis":"5034152","Nonpolar_MS_solvent_volume (uL)":"1108"}
},
{
"Subject ID":"-",
"Sample ID":"Copepodamide 6",
"Factors":{"Treatment":"Copepodamide"},
"Additional sample data":{"RAW_FILE_NAME":"Copepodamide 6","RAW_FILE_NAME":"Copepodamide 6","Cellular_toxicity (fmol)":"0.74","Cells_per_mL":"18938","Cells_in_polar_NMR_analysis":"3522468","Polar_NMR_solvent_volume (uL)":"207","Cells_in_nonpolar_NMR_analysis":"4696624","Nonpolar_NMR_solvent_volume (uL)":"207","Cells_in_polar_MS_analysis":"1174156","Polar_MS_solvent_volume (uL)":"258","Cells_in_nonpolar_MS_analysis":"4696624","Nonpolar_MS_solvent_volume (uL)":"1034"}
},
{
"Subject ID":"-",
"Sample ID":"Copepodamide 7",
"Factors":{"Treatment":"Copepodamide"},
"Additional sample data":{"RAW_FILE_NAME":"Copepodamide 7","RAW_FILE_NAME":"Copepodamide 7","Cellular_toxicity (fmol)":"0.7","Cells_per_mL":"19061","Cells_in_polar_NMR_analysis":"3545346","Polar_NMR_solvent_volume (uL)":"208","Cells_in_nonpolar_NMR_analysis":"4727128","Nonpolar_NMR_solvent_volume (uL)":"208","Cells_in_polar_MS_analysis":"1181782","Polar_MS_solvent_volume (uL)":"260","Cells_in_nonpolar_MS_analysis":"4727128","Nonpolar_MS_solvent_volume (uL)":"1041"}
},
{
"Subject ID":"-",
"Sample ID":"Copepodamide 8",
"Factors":{"Treatment":"Copepodamide"},
"Additional sample data":{"RAW_FILE_NAME":"Copepodamide 8","RAW_FILE_NAME":"Copepodamide 8","Cellular_toxicity (fmol)":"0.74","Cells_per_mL":"19433","Cells_in_polar_NMR_analysis":"3614538","Polar_NMR_solvent_volume (uL)":"212","Cells_in_nonpolar_NMR_analysis":"4819384","Nonpolar_NMR_solvent_volume (uL)":"212","Cells_in_polar_MS_analysis":"1204846","Polar_MS_solvent_volume (uL)":"265","Cells_in_nonpolar_MS_analysis":"4819384","Nonpolar_MS_solvent_volume (uL)":"861"}
},
{
"Subject ID":"-",
"Sample ID":"Copepodamide 9",
"Factors":{"Treatment":"Copepodamide"},
"Additional sample data":{"RAW_FILE_NAME":"Copepodamide 9","RAW_FILE_NAME":"Copepodamide 9","Cellular_toxicity (fmol)":"0.89","Cells_per_mL":"20299","Cells_in_polar_NMR_analysis":"3775614","Polar_NMR_solvent_volume (uL)":"222","Cells_in_nonpolar_NMR_analysis":"5034152","Nonpolar_NMR_solvent_volume (uL)":"222","Cells_in_polar_MS_analysis":"1258538","Polar_MS_solvent_volume (uL)":"277","Cells_in_nonpolar_MS_analysis":"5034152","Nonpolar_MS_solvent_volume (uL)":"1108"}
},
{
"Subject ID":"-",
"Sample ID":"Copepodamide 10",
"Factors":{"Treatment":"Copepodamide"},
"Additional sample data":{"RAW_FILE_NAME":"Copepodamide 10","RAW_FILE_NAME":"N/A","Cellular_toxicity (fmol)":"0.85","Cells_per_mL":"19928","Cells_in_polar_NMR_analysis":"3706608","Polar_NMR_solvent_volume (uL)":"218","Cells_in_nonpolar_NMR_analysis":"4942144","Nonpolar_NMR_solvent_volume (uL)":"218","Cells_in_polar_MS_analysis":"1235536","Polar_MS_solvent_volume (uL)":"272","Cells_in_nonpolar_MS_analysis":"4942144","Nonpolar_MS_solvent_volume (uL)":"1088"}
},
{
"Subject ID":"-",
"Sample ID":"Copepodamide 11",
"Factors":{"Treatment":"Copepodamide"},
"Additional sample data":{"RAW_FILE_NAME":"Copepodamide 11","RAW_FILE_NAME":"Copepodamide 11","Cellular_toxicity (fmol)":"0.86","Cells_per_mL":"19928","Cells_in_polar_NMR_analysis":"3706608","Polar_NMR_solvent_volume (uL)":"218","Cells_in_nonpolar_NMR_analysis":"4942144","Nonpolar_NMR_solvent_volume (uL)":"218","Cells_in_polar_MS_analysis":"1235536","Polar_MS_solvent_volume (uL)":"272","Cells_in_nonpolar_MS_analysis":"4942144","Nonpolar_MS_solvent_volume (uL)":"1088"}
},
{
"Subject ID":"-",
"Sample ID":"Copepodamide 12",
"Factors":{"Treatment":"Copepodamide"},
"Additional sample data":{"RAW_FILE_NAME":"N/A","RAW_FILE_NAME":"Copepodamide 12","Cellular_toxicity (fmol)":"0.82","Cells_per_mL":"19061","Cells_in_polar_NMR_analysis":"3545346","Polar_NMR_solvent_volume (uL)":"208","Cells_in_nonpolar_NMR_analysis":"4727128","Nonpolar_NMR_solvent_volume (uL)":"208","Cells_in_polar_MS_analysis":"1181782","Polar_MS_solvent_volume (uL)":"260","Cells_in_nonpolar_MS_analysis":"4727128","Nonpolar_MS_solvent_volume (uL)":"1041"}
},
{
"Subject ID":"-",
"Sample ID":"Copepodamide 13",
"Factors":{"Treatment":"Copepodamide"},
"Additional sample data":{"RAW_FILE_NAME":"Copepodamide 13","RAW_FILE_NAME":"Copepodamide 13","Cellular_toxicity (fmol)":"0.83","Cells_per_mL":"18566","Cells_in_polar_NMR_analysis":"3453276","Polar_NMR_solvent_volume (uL)":"203","Cells_in_nonpolar_NMR_analysis":"4604368","Nonpolar_NMR_solvent_volume (uL)":"203","Cells_in_polar_MS_analysis":"1151092","Polar_MS_solvent_volume (uL)":"253","Cells_in_nonpolar_MS_analysis":"4604368","Nonpolar_MS_solvent_volume (uL)":"1013"}
},
{
"Subject ID":"-",
"Sample ID":"Copepodamide 14",
"Factors":{"Treatment":"Copepodamide"},
"Additional sample data":{"RAW_FILE_NAME":"N/A","RAW_FILE_NAME":"Copepodamide 14","Cellular_toxicity (fmol)":"0.71","Cells_per_mL":"18319","Cells_in_polar_NMR_analysis":"3407334","Polar_NMR_solvent_volume (uL)":"200","Cells_in_nonpolar_NMR_analysis":"4543112","Nonpolar_NMR_solvent_volume (uL)":"200","Cells_in_polar_MS_analysis":"1135778","Polar_MS_solvent_volume (uL)":"250","Cells_in_nonpolar_MS_analysis":"4543112","Nonpolar_MS_solvent_volume (uL)":"1000"}
},
{
"Subject ID":"-",
"Sample ID":"Copepodamide 15",
"Factors":{"Treatment":"Copepodamide"},
"Additional sample data":{"RAW_FILE_NAME":"Copepodamide 15","RAW_FILE_NAME":"Copepodamide 15","Cellular_toxicity (fmol)":"0.87","Cells_per_mL":"19433","Cells_in_polar_NMR_analysis":"3614538","Polar_NMR_solvent_volume (uL)":"212","Cells_in_nonpolar_NMR_analysis":"4819384","Nonpolar_NMR_solvent_volume (uL)":"212","Cells_in_polar_MS_analysis":"1204846","Polar_MS_solvent_volume (uL)":"265","Cells_in_nonpolar_MS_analysis":"4819384","Nonpolar_MS_solvent_volume (uL)":"861"}
},
{
"Subject ID":"-",
"Sample ID":"Copepodamide 16",
"Factors":{"Treatment":"Copepodamide"},
"Additional sample data":{"RAW_FILE_NAME":"Copepodamide 16","RAW_FILE_NAME":"Copepodamide 16","Cellular_toxicity (fmol)":"0.59","Cells_per_mL":"19433","Cells_in_polar_NMR_analysis":"3614538","Polar_NMR_solvent_volume (uL)":"212","Cells_in_nonpolar_NMR_analysis":"4819384","Nonpolar_NMR_solvent_volume (uL)":"212","Cells_in_polar_MS_analysis":"1204846","Polar_MS_solvent_volume (uL)":"265","Cells_in_nonpolar_MS_analysis":"4819384","Nonpolar_MS_solvent_volume (uL)":"861"}
},
{
"Subject ID":"-",
"Sample ID":"Copepodamide 17",
"Factors":{"Treatment":"Copepodamide"},
"Additional sample data":{"RAW_FILE_NAME":"Copepodamide 17","RAW_FILE_NAME":"Copepodamide 17","Cellular_toxicity (fmol)":"0.71","Cells_per_mL":"19185","Cells_in_polar_NMR_analysis":"3568410","Polar_NMR_solvent_volume (uL)":"209","Cells_in_nonpolar_NMR_analysis":"4757880","Nonpolar_NMR_solvent_volume (uL)":"209","Cells_in_polar_MS_analysis":"1189470","Polar_MS_solvent_volume (uL)":"262","Cells_in_nonpolar_MS_analysis":"4757880","Nonpolar_MS_solvent_volume (uL)":"847"}
},
{
"Subject ID":"-",
"Sample ID":"Copepodamide 18",
"Factors":{"Treatment":"Copepodamide"},
"Additional sample data":{"RAW_FILE_NAME":"Copepodamide 18","RAW_FILE_NAME":"Copepodamide 18","Cellular_toxicity (fmol)":"0.62","Cells_per_mL":"19928","Cells_in_polar_NMR_analysis":"3706608","Polar_NMR_solvent_volume (uL)":"218","Cells_in_nonpolar_NMR_analysis":"4942144","Nonpolar_NMR_solvent_volume (uL)":"218","Cells_in_polar_MS_analysis":"1235536","Polar_MS_solvent_volume (uL)":"272","Cells_in_nonpolar_MS_analysis":"4942144","Nonpolar_MS_solvent_volume (uL)":"888"}
},
{
"Subject ID":"-",
"Sample ID":"Copepodamide 19",
"Factors":{"Treatment":"Copepodamide"},
"Additional sample data":{"RAW_FILE_NAME":"Copepodamide 19","RAW_FILE_NAME":"Copepodamide 19","Cellular_toxicity (fmol)":"0.88","Cells_per_mL":"18442","Cells_in_polar_NMR_analysis":"3430212","Polar_NMR_solvent_volume (uL)":"201","Cells_in_nonpolar_NMR_analysis":"4573616","Nonpolar_NMR_solvent_volume (uL)":"201","Cells_in_polar_MS_analysis":"1143404","Polar_MS_solvent_volume (uL)":"252","Cells_in_nonpolar_MS_analysis":"4573616","Nonpolar_MS_solvent_volume (uL)":"1007"}
},
{
"Subject ID":"-",
"Sample ID":"Copepodamide 20",
"Factors":{"Treatment":"Copepodamide"},
"Additional sample data":{"RAW_FILE_NAME":"Copepodamide 20","RAW_FILE_NAME":"Copepodamide 20","Cellular_toxicity (fmol)":"0.6","Cells_per_mL":"18814","Cells_in_polar_NMR_analysis":"3499404","Polar_NMR_solvent_volume (uL)":"205","Cells_in_nonpolar_NMR_analysis":"4665872","Nonpolar_NMR_solvent_volume (uL)":"205","Cells_in_polar_MS_analysis":"1166468","Polar_MS_solvent_volume (uL)":"257","Cells_in_nonpolar_MS_analysis":"4665872","Nonpolar_MS_solvent_volume (uL)":"1027"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Alexandrium minutum cells were collected by vacuum filtration onto GF/F filters and quenched with liquid nitrogen. Frozen cells with filters were stored in foil (previously muffled for 3 h at 450 °C) at -80 °C until extraction.","COLLECTION_PROTOCOL_ID":"Predator Cues Target Signaling Pathways in Toxic Algal Metabolome_protocol.pdf","SAMPLE_TYPE":"Algae","COLLECTION_METHOD":"Filtration and Freeze","STORAGE_CONDITIONS":"-80℃"},

"TREATMENT":{"TREATMENT_SUMMARY":"Twice, first at the start of the experiment and again 24 h later, 1.5 mL of either 0.2 µM copepodamides (copepod cue) in DMSO (treatment, n=20) or DMSO alone (control, n=20) were added aseptically to 300 mL cultures of Alexandrium minutum resulting in a final concentration of 1 nM copepodamides.","TREATMENT_PROTOCOL_FILENAME":"Predator Cues Target Signaling Pathways in Toxic Algal Metabolome_protocol.pdf"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Non-polar extracts were dissolved at a concentration equivalent to 2.27 x 107 A. minutum cells mL-1 in dimethyl sulfoxide d6 (99.9% atom d6-DMSO; Cambridge Isotope Labs) containing 0.1% trimethylsilane (TMS), as internal standard. The media blank extract was prepared in the smallest volume of solvent possible (175 µL). The non-polar extracts were transferred to 3 mm NMR tubes, and analyzed using a Bruker Avance IIIHD 800 MHz NMR spectrometer equipped with a 3 mm triple resonance broadband cryoprobe. Spectra of non-polar extracts were acquired using a simple 1H NMR experiment (Bruker zg30 pulse sequence) with a spectral width of 9.6 kHz centered at 4400.00 Hz over 320 scans. One treatment replicate was lost and therefore its spectrum was not acquired.","SAMPLEPREP_PROTOCOL_FILENAME":"Predator Cues Target Signaling Pathways in Toxic Algal Metabolome_protocol.pdf","EXTRACT_STORAGE":"-80℃"},

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

"NM":{"INSTRUMENT_NAME":"Bruker Avance IIIHD","INSTRUMENT_TYPE":"FT-NMR","NMR_EXPERIMENT_TYPE":"1D-1H","SPECTROMETER_FREQUENCY":"800 MHz","NMR_PROBE":"3 mm triple resonance broadband cryoprobe","NMR_SOLVENT":"Dimethyl sulfoxide d6 (99.9% atom d6-DMSO; Cambridge Isotope Labs) containing 0.1% trimethylsilane","NMR_TUBE_SIZE":"3 mm","PULSE_SEQUENCE":"zg30","NUMBER_OF_SCANS":"320","SPECTRAL_WIDTH":"9.6 kHz","BASELINE_CORRECTION_METHOD":"Spline","BINNED_INCREMENT":"0.005 ppm","NMR_RESULTS_FILE":"Preprocessed_binned_nonpolar_NMRmetabolomics.txt UNITS:area under the curve"}

}