{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001777","ANALYSIS_ID":"AN002885","VERSION":"1","CREATED_ON":"May 8, 2021, 9:41 am"},

"PROJECT":{"PROJECT_TYPE":"MS based metabolomics","PROJECT_SUMMARY":"Fourier transform ion cyclotron resonance (FT-ICR) and Orbitrap mass spectrometry (MS) are among the highest-performing analytical platforms in metabolomics. Their high mass measurement accuracy and mass resolving power enable detailed investigation of biological metabolomes. Non-targeted MS experiments, however, yield extremely complex datasets that make metabolite annotation very challenging, if not impossible. High-resolution accurate mass measurements greatly facilitate this process by reducing mass errors and spectral overlaps. When applied together with relative isotopic abundance (RIA) measurements, heuristic rules, and constraints during searches, the number of candidate elemental formula(s) can be significantly reduced. Here, we evaluate the performance of two leading analytical MS platforms, Orbitrap ID-X and 12T solariX FT-ICR mass spectrometers, in terms of mass accuracy and RIA measurements, and how these factors affect the assignment of the correct elemental formulae in metabolite annotation. Quality of the mass measurements was evaluated under various experimental conditions (resolution: 120 K, 240 K, 500 K; automatic gain control: 5e4, 1e5, 5e5) for the Orbitrap MS platform.","INSTITUTE":"Georgia Institute of Technology","DEPARTMENT":"Chemistry","LABORATORY":"Fernández","FIRST_NAME":"Danning","ADDRESS":"901 Atlantic Dr NE, Atlanta, GA, 30332, USA","EMAIL":"dhuang74@gatech.edu","PHONE":"404-512-7523","PROJECT_TITLE":"Comparison of High-Resolution Fourier Transform Mass Spectrometry Platforms for Metabolite Annotation (part I)","LAST_NAME":"Huang"},

"STUDY":{"STUDY_TITLE":"Comparison of High-Resolution Fourier Transform Mass Spectrometry Platforms for Metabolite Annotation - C. elegans","STUDY_SUMMARY":"Fourier transform ion cyclotron resonance (FT-ICR) and Orbitrap mass spectrometry (MS) are among the highest-performing analytical platforms in metabolomics. Their high mass measurement accuracy and mass resolving power enable detailed investigation of biological metabolomes. Non-targeted MS experiments, however, yield extremely complex datasets that make metabolite annotation very challenging, if not impossible. High-resolution accurate mass measurements greatly facilitate this process by reducing mass errors and spectral overlaps. When applied together with relative isotopic abundance (RIA) measurements, heuristic rules, and constraints during searches, the number of candidate elemental formula(s) can be significantly reduced. Here, we evaluate the performance of two leading analytical MS platforms, Orbitrap ID-X and 12T solariX FT-ICR mass spectrometers, in terms of mass accuracy and RIA measurements, and how these factors affect the assignment of the correct elemental formulae in metabolite annotation. Quality of the mass measurements was evaluated under various experimental conditions (resolution: 120 K, 240 K, 500 K; automatic gain control: 5e4, 1e5, 5e5) for the Orbitrap MS platform.","INSTITUTE":"Georgia Institute of Technology","DEPARTMENT":"Chemistry","LABORATORY":"Fernández","LAST_NAME":"Huang","FIRST_NAME":"Danning","ADDRESS":"901 Atlantic Dr NE","EMAIL":"dhuang74@gatech.edu","STUDY_TYPE":"MS based metabolomics","PHONE":"4045127523"},

"SUBJECT":{"SUBJECT_TYPE":"Synthetic sample"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"Model mixture 1",
"Factors":{"Experimental Condition":"AGC 5e4 - R 120K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC5e4_R120K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 2",
"Factors":{"Experimental Condition":"AGC 5e4 - R 240K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC5e4_R240K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 3",
"Factors":{"Experimental Condition":"AGC 5e4 - R 500K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC5e4_R500K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 4",
"Factors":{"Experimental Condition":"AGC 1e5 - R 120K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC1e5_R120K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 5",
"Factors":{"Experimental Condition":"AGC 1e5 - R 240K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC1e5_R240K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 6",
"Factors":{"Experimental Condition":"AGC 1e5 - R 500K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC1e5_R500K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 7",
"Factors":{"Experimental Condition":"AGC 5e5 - R 120K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC5e5_R120K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 8",
"Factors":{"Experimental Condition":"AGC 5e5 - R 240K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC5e5_R240K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 9",
"Factors":{"Experimental Condition":"AGC 5e5 - R 500K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC5e5_R500K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 10",
"Factors":{"Experimental Condition":"AGC 5e4 - R 120K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC5e4_R120K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 11",
"Factors":{"Experimental Condition":"AGC 5e4 - R 240K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC5e4_R240K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 12",
"Factors":{"Experimental Condition":"AGC 5e4 - R 500K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC5e4_R500K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 13",
"Factors":{"Experimental Condition":"AGC 1e5 - R 120K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC1e5_R120K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 14",
"Factors":{"Experimental Condition":"AGC 1e5 - R 240K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC1e5_R240K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 15",
"Factors":{"Experimental Condition":"AGC 1e5 - R 500K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC1e5_R500K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 16",
"Factors":{"Experimental Condition":"AGC 5e5 - R 120K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC5e5_R120K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 17",
"Factors":{"Experimental Condition":"AGC 5e5 - R 240K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC5e5_R240K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"Model mixture 18",
"Factors":{"Experimental Condition":"AGC 5e5 - R 500K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"MeOH_AGC5e5_R500K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 1",
"Factors":{"Experimental Condition":"AGC 5e4 - R 120K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC5e4_R120K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 2",
"Factors":{"Experimental Condition":"AGC 5e4 - R 240K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC5e4_R240K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 3",
"Factors":{"Experimental Condition":"AGC 5e4 - R 500K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC5e4_R500K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 4",
"Factors":{"Experimental Condition":"AGC 1e5 - R 120K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC1e5_R120K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 5",
"Factors":{"Experimental Condition":"AGC 1e5 - R 240K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC1e5_R240K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 6",
"Factors":{"Experimental Condition":"AGC 1e5 - R 500K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC1e5_R500K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 7",
"Factors":{"Experimental Condition":"AGC 5e5 - R 120K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC5e5_R120K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 8",
"Factors":{"Experimental Condition":"AGC 5e5 - R 240K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC5e5_R240K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 9",
"Factors":{"Experimental Condition":"AGC 5e5 - R 500K - neg"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC5e5_R500K_neg.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 10",
"Factors":{"Experimental Condition":"AGC 5e4 - R 120K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC5e4_R120K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 11",
"Factors":{"Experimental Condition":"AGC 5e4 - R 240K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC5e4_R240K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 12",
"Factors":{"Experimental Condition":"AGC 5e4 - R 500K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC5e4_R500K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 13",
"Factors":{"Experimental Condition":"AGC 1e5 - R 120K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC1e5_R120K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 14",
"Factors":{"Experimental Condition":"AGC 1e5 - R 240K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC1e5_R240K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 15",
"Factors":{"Experimental Condition":"AGC 1e5 - R 500K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC1e5_R500K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 16",
"Factors":{"Experimental Condition":"AGC 5e5 - R 120K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC5e5_R120K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 17",
"Factors":{"Experimental Condition":"AGC 5e5 - R 240K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC5e5_R240K_pos.raw"}
},
{
"Subject ID":"-",
"Sample ID":"PD1074 C. elegans mixture 18",
"Factors":{"Experimental Condition":"AGC 5e5 - R 500K - pos"},
"Additional sample data":{"RAW_FILE_NAME":"Biomatrix_AGC5e5_R500K_pos.raw"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"PD1074 C. elegans samples (~10 mg) were collected and lyophilized.","SAMPLE_TYPE":"Worms","STORAGE_CONDITIONS":"-80℃"},

"TREATMENT":{"TREATMENT_SUMMARY":"standard PD1047 C.elegans treatment"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Model Mixture Sample Preparation One hundred and four selected chemical standard compounds were purchased from Sigma-Aldrich (St. Louis, MO, USA) and used to prepare stock solutions at a concentration of 0.001 M in LC-MS grade methanol (Fisher Scientific, Pittsburgh, PA, USA). These standards were selected because they map to key metabolic pathways, some involved in cancer. If a chemical could not be completely dissolved in methanol, LC-MS grade water (Fisher Scientific, Pittsburgh, PA, USA) was added to increase solubility. A pooled sample of 104 standard compounds was diluted with methanol at a final concentration of 5 μM. PD1074 C. elegans Bio-mixture Sample Preparation Three 2.0 mm zirconium oxide beads and ~75 μL volume of 0.5 mm glass beads were added to each lyophilized PD1074 C. elegans sample (~10 mg). Samples were placed in a TissueLyser II (QIAGEN, Hilden, Germany) and homogenized at 1,800 rpm, -80 °C for 3 min. One and a half mL of 80% methanol (in water) was added to each homogenized sample. Samples were then shaken using an Isotemp high speed shaker (Fisher Scientific, Pittsburgh, PA, USA) at 1,500 rpm for 30 min, and centrifuged at 22,100 g for 5 min. The supernatant was collected, dried and stored at -80 °C. Prior to MS analysis, dried C. elegans matrices were resuspended with 1 mL LC-MS grade methanol containing the 104 standard compounds at a 5 μM concentration."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"HILIC method","CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Thermo Vanquish","COLUMN_NAME":"Waters Acquity BEH Amide (150 x 2.1mm, 1.7um)","FLOW_RATE":"0.4 ml/min","COLUMN_TEMPERATURE":"40","SOLVENT_A":"water/acetonitrile (80:20 v/v), with 10 mM formate and 0.1% formic acid","SOLVENT_B":"acetonitrile with 0.1% formic acid","SAMPLE_INJECTION":"2μL"},

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

"MS":{"INSTRUMENT_NAME":"Thermo Orbitrap ID-X Tribrid","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"Samples were analyzed in positive and negative ion modes for HILIC chromatography. Spectral features were extracted from the raw data using MZmine 2.51.","SPRAY_VOLTAGE":"-2.5 kV","AUTOMATIC_GAIN_CONTROL":"5e4, 1e5, 5e5"},

"MS_METABOLITE_DATA":{
"Units":"Da",

"Data":[{"Metabolite":"glycolic acid","Model mixture 1":"75.00861","Model mixture 2":"75.00863","Model mixture 3":"75.00865","Model mixture 4":"75.00862","Model mixture 5":"75.00864","Model mixture 6":"75.00865","Model mixture 7":"75.00862","Model mixture 8":"75.00864","Model mixture 9":"75.00865","PD1074 C. elegans mixture 1":"75.00862","PD1074 C. elegans mixture 2":"75.00865","PD1074 C. elegans mixture 3":"75.00866","PD1074 C. elegans mixture 4":"75.00863","PD1074 C. elegans mixture 5":"75.00865","PD1074 C. elegans mixture 6":"75.00866","PD1074 C. elegans mixture 7":"75.00863","PD1074 C. elegans mixture 8":"75.00867","PD1074 C. elegans mixture 9":"75.00871"},{"Metabolite":"Pyruvate","Model mixture 1":"87.00867","Model mixture 2":"87.00869","Model mixture 3":"87.0087","Model mixture 4":"87.00868","Model mixture 5":"87.0087","Model mixture 6":"87.00872","Model mixture 7":"87.00869","Model mixture 8":"87.00872","Model mixture 9":"87.00873","PD1074 C. elegans mixture 1":"87.00869","PD1074 C. elegans mixture 2":"87.00871","PD1074 C. elegans mixture 3":"87.00871","PD1074 C. elegans mixture 4":"87.0087","PD1074 C. elegans mixture 5":"87.00871","PD1074 C. elegans mixture 6":"87.00872","PD1074 C. elegans mixture 7":"87.00869","PD1074 C. elegans mixture 8":"87.00877","PD1074 C. elegans mixture 9":"87.00881"},{"Metabolite":"Alanine","Model mixture 1":"88.04035","Model mixture 2":"88.04036","Model mixture 3":"88.04037","Model mixture 4":"88.04036","Model mixture 5":"88.04038","Model mixture 6":"88.04037","Model mixture 7":"88.04038","Model mixture 8":"88.04044","Model mixture 9":"88.04049","PD1074 C. elegans mixture 1":"88.04035","PD1074 C. elegans mixture 2":"88.04037","PD1074 C. elegans mixture 3":"88.04038","PD1074 C. elegans mixture 4":"88.04036","PD1074 C. elegans mixture 5":"88.04038","PD1074 C. elegans mixture 6":"88.0404","PD1074 C. elegans mixture 7":"88.04039","PD1074 C. elegans mixture 8":"88.04034","PD1074 C. elegans mixture 9":"88.04052"},{"Metabolite":"L-Lactate","Model mixture 1":"89.02434","Model mixture 2":"89.02436","Model mixture 3":"89.02437","Model mixture 4":"89.02435","Model mixture 5":"89.02437","Model mixture 6":"89.02438","Model mixture 7":"89.02436","Model mixture 8":"89.02439","Model mixture 9":"89.02441","PD1074 C. elegans mixture 1":"89.02436","PD1074 C. elegans mixture 2":"89.02437","PD1074 C. elegans mixture 3":"89.02438","PD1074 C. elegans mixture 4":"89.02437","PD1074 C. elegans mixture 5":"89.02438","PD1074 C. elegans mixture 6":"89.02439","PD1074 C. elegans mixture 7":"89.02435","PD1074 C. elegans mixture 8":"89.02438","PD1074 C. elegans mixture 9":"89.02436"},{"Metabolite":"Acetoacetate","Model mixture 1":"101.02438","Model mixture 2":"101.02437","Model mixture 3":"101.02439","Model mixture 4":"101.02437","Model mixture 5":"101.02437","Model mixture 6":"101.02441","Model mixture 7":"101.02439","Model mixture 8":"101.02441","Model mixture 9":"101.02444","PD1074 C. elegans mixture 1":"101.02437","PD1074 C. elegans mixture 2":"101.02442","PD1074 C. elegans mixture 3":"101.0244","PD1074 C. elegans mixture 4":"101.02438","PD1074 C. elegans mixture 5":"101.02441","PD1074 C. elegans mixture 6":"101.02441","PD1074 C. elegans mixture 7":"101.02441","PD1074 C. elegans mixture 8":"101.02438","PD1074 C. elegans mixture 9":"101.02451"},{"Metabolite":"2-Aminoisobutyric acid","Model mixture 1":"102.05601","Model mixture 2":"n/a","Model mixture 3":"n/a","Model mixture 4":"102.05602","Model mixture 5":"n/a","Model mixture 6":"n/a","Model mixture 7":"n/a","Model mixture 8":"n/a","Model mixture 9":"n/a","PD1074 C. elegans mixture 1":"102.05603","PD1074 C. elegans mixture 2":"102.05604","PD1074 C. elegans mixture 3":"n/a","PD1074 C. elegans mixture 4":"102.05602","PD1074 C. elegans mixture 5":"102.05602","PD1074 C. elegans mixture 6":"n/a","PD1074 C. elegans mixture 7":"102.05607","PD1074 C. elegans mixture 8":"n/a","PD1074 C. elegans mixture 9":"n/a"},{"Metabolite":"Choline","Model mixture 1":"n/a","Model mixture 2":"n/a","Model mixture 3":"n/a","Model mixture 4":"n/a","Model mixture 5":"n/a","Model mixture 6":"n/a","Model mixture 7":"n/a","Model mixture 8":"n/a","Model mixture 9":"n/a","PD1074 C. elegans mixture 1":"n/a","PD1074 C. elegans mixture 2":"n/a","PD1074 C. elegans mixture 3":"n/a","PD1074 C. elegans mixture 4":"n/a","PD1074 C. elegans mixture 5":"n/a","PD1074 C. elegans mixture 6":"n/a","PD1074 C. elegans mixture 7":"n/a","PD1074 C. elegans mixture 8":"n/a","PD1074 C. elegans mixture 9":"n/a"},{"Metabolite":"Malonic acid","Model mixture 1":"103.00368","Model mixture 2":"103.00365","Model mixture 3":"103.00366","Model mixture 4":"103.00364","Model mixture 5":"103.00365","Model mixture 6":"103.00367","Model mixture 7":"103.00365","Model mixture 8":"103.00367","Model mixture 9":"103.00369","PD1074 C. elegans mixture 1":"103.00365","PD1074 C. elegans mixture 2":"103.00368","PD1074 C. elegans mixture 3":"103.00369","PD1074 C. elegans mixture 4":"103.00366","PD1074 C. elegans mixture 5":"103.00368","PD1074 C. elegans mixture 6":"103.00369","PD1074 C. elegans mixture 7":"103.00365","PD1074 C. elegans mixture 8":"103.00369","PD1074 C. elegans mixture 9":"103.00369"},{"Metabolite":"L-Serine","Model mixture 1":"104.03528","Model mixture 2":"104.0353","Model mixture 3":"104.03532","Model mixture 4":"104.03529","Model mixture 5":"104.03531","Model mixture 6":"104.03531","Model mixture 7":"104.03526","Model mixture 8":"104.03539","Model mixture 9":"104.03544","PD1074 C. elegans mixture 1":"104.0353","PD1074 C. elegans mixture 2":"104.03533","PD1074 C. elegans mixture 3":"104.03532","PD1074 C. elegans mixture 4":"104.0353","PD1074 C. elegans mixture 5":"104.03531","PD1074 C. elegans mixture 6":"104.03534","PD1074 C. elegans mixture 7":"104.03538","PD1074 C. elegans mixture 8":"104.0353","PD1074 C. elegans mixture 9":"104.03553"},{"Metabolite":"L-Glyceric acid","Model mixture 1":"105.01928","Model mixture 2":"105.0193","Model mixture 3":"105.01932","Model mixture 4":"105.01929","Model mixture 5":"105.01932","Model mixture 6":"105.01933","Model mixture 7":"105.01931","Model mixture 8":"105.01944","Model mixture 9":"105.01948","PD1074 C. elegans mixture 1":"105.01923","PD1074 C. elegans mixture 2":"105.01933","PD1074 C. elegans mixture 3":"105.01934","PD1074 C. elegans mixture 4":"105.01931","PD1074 C. elegans mixture 5":"105.01933","PD1074 C. elegans mixture 6":"105.01934","PD1074 C. elegans mixture 7":"105.01935","PD1074 C. elegans mixture 8":"105.0193","PD1074 C. elegans mixture 9":"105.01955"},{"Metabolite":"Cytosine","Model mixture 1":"n/a","Model mixture 2":"n/a","Model mixture 3":"n/a","Model mixture 4":"n/a","Model mixture 5":"n/a","Model mixture 6":"n/a","Model mixture 7":"n/a","Model mixture 8":"n/a","Model mixture 9":"n/a","PD1074 C. elegans mixture 1":"n/a","PD1074 C. elegans mixture 2":"n/a","PD1074 C. elegans mixture 3":"n/a","PD1074 C. elegans mixture 4":"n/a","PD1074 C. elegans mixture 5":"n/a","PD1074 C. elegans mixture 6":"n/a","PD1074 C. elegans mixture 7":"n/a","PD1074 C. elegans mixture 8":"n/a","PD1074 C. elegans mixture 9":"n/a"},{"Metabolite":"Histamine","Model mixture 1":"n/a","Model mixture 2":"n/a","Model mixture 3":"n/a","Model mixture 4":"n/a","Model mixture 5":"n/a","Model mixture 6":"n/a","Model mixture 7":"n/a","Model mixture 8":"n/a","Model mixture 9":"n/a","PD1074 C. elegans mixture 1":"n/a","PD1074 C. elegans mixture 2":"n/a","PD1074 C. elegans mixture 3":"n/a","PD1074 C. elegans mixture 4":"n/a","PD1074 C. elegans mixture 5":"n/a","PD1074 C. elegans mixture 6":"n/a","PD1074 C. elegans mixture 7":"n/a","PD1074 C. elegans mixture 8":"n/a","PD1074 C. elegans mixture 9":"n/a"},{"Metabolite":"Uracil","Model mixture 1":"111.01995","Model mixture 2":"111.01997","Model mixture 3":"111.01999","Model mixture 4":"111.01997","Model mixture 5":"111.02","Model mixture 6":"111.02","Model mixture 7":"111.01999","Model mixture 8":"111.02003","Model mixture 9":"111.02005","PD1074 C. elegans mixture 1":"111.01998","PD1074 C. elegans mixture 2":"111.02","PD1074 C. elegans mixture 3":"111.02","PD1074 C. elegans mixture 4":"111.02","PD1074 C. elegans mixture 5":"111.02001","PD1074 C. elegans mixture 6":"111.02002","PD1074 C. elegans mixture 7":"111.02001","PD1074 C. elegans mixture 8":"111.02006","PD1074 C. elegans mixture 9":"111.02019"},{"Metabolite":"L-Proline (Reagents Plus)","Model mixture 1":"n/a","Model mixture 2":"n/a","Model mixture 3":"n/a","Model mixture 4":"n/a","Model mixture 5":"n/a","Model mixture 6":"n/a","Model mixture 7":"n/a","Model mixture 8":"n/a","Model mixture 9":"n/a","PD1074 C. elegans mixture 1":"n/a","PD1074 C. elegans mixture 2":"n/a","PD1074 C. elegans mixture 3":"n/a","PD1074 C. elegans mixture 4":"n/a","PD1074 C. elegans mixture 5":"n/a","PD1074 C. elegans mixture 6":"n/a","PD1074 C. elegans mixture 7":"n/a","PD1074 C. elegans mixture 8":"n/a","PD1074 C. elegans mixture 9":"n/a"},{"Metabolite":"Fumarate dibasic","Model mixture 1":"115.00363","Model mixture 2":"115.00365","Model mixture 3":"115.00366","Model mixture 4":"115.00364","Model mixture 5":"115.00365","Model mixture 6":"115.00366","Model mixture 7":"115.00365","Model mixture 8":"115.00366","Model mixture 9":"115.00365","PD1074 C. elegans mixture 1":"115.00364","PD1074 C. elegans mixture 2":"115.00365","PD1074 C. elegans mixture 3":"115.00366","PD1074 C. elegans mixture 4":"115.00364","PD1074 C. elegans mixture 5":"115.00364","PD1074 C. elegans mixture 6":"115.00365","PD1074 C. elegans mixture 7":"115.0036","PD1074 C. elegans mixture 8":"115.00366","PD1074 C. elegans mixture 9":"115.00368"},{"Metabolite":"N-Acetylglycine","Model mixture 1":"116.03523","Model mixture 2":"116.03525","Model mixture 3":"116.03526","Model mixture 4":"116.03522","Model mixture 5":"116.03522","Model mixture 6":"116.03523","Model mixture 7":"116.03525","Model mixture 8":"116.0353","Model mixture 9":"116.03505","PD1074 C. elegans mixture 1":"116.03523","PD1074 C. elegans mixture 2":"116.03524","PD1074 C. elegans mixture 3":"116.03524","PD1074 C. elegans mixture 4":"116.03521","PD1074 C. elegans mixture 5":"116.03522","PD1074 C. elegans mixture 6":"116.03524","PD1074 C. elegans mixture 7":"116.03517","PD1074 C. elegans mixture 8":"116.03521","PD1074 C. elegans mixture 9":"116.03515"},{"Metabolite":"L-Valine","Model mixture 1":"n/a","Model mixture 2":"n/a","Model mixture 3":"n/a","Model mixture 4":"n/a","Model mixture 5":"n/a","Model mixture 6":"n/a","Model mixture 7":"n/a","Model mixture 8":"n/a","Model mixture 9":"n/a","PD1074 C. elegans mixture 1":"n/a","PD1074 C. elegans mixture 2":"n/a","PD1074 C. elegans mixture 3":"n/a","PD1074 C. elegans mixture 4":"n/a","PD1074 C. elegans mixture 5":"n/a","PD1074 C. elegans mixture 6":"n/a","PD1074 C. elegans mixture 7":"n/a","PD1074 C. elegans mixture 8":"n/a","PD1074 C. elegans mixture 9":"n/a"},{"Metabolite":"Succinate (dibasic)","Model mixture 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5'-Monophosphate","Model mixture 1":"346.05576","Model mixture 2":"346.05572","Model mixture 3":"346.05559","Model mixture 4":"346.05581","Model mixture 5":"346.05571","Model mixture 6":"346.05527","Model mixture 7":"346.05543","Model mixture 8":"346.05492","Model mixture 9":"346.05487","PD1074 C. elegans mixture 1":"346.05578","PD1074 C. elegans mixture 2":"346.05574","PD1074 C. elegans mixture 3":"346.05577","PD1074 C. elegans mixture 4":"346.05575","PD1074 C. elegans mixture 5":"346.0557","PD1074 C. elegans mixture 6":"346.05565","PD1074 C. elegans mixture 7":"346.05576","PD1074 C. elegans mixture 8":"346.05487","PD1074 C. elegans mixture 9":"346.05563"},{"Metabolite":"Inosine 5'-monophosphate","Model mixture 1":"347.03981","Model mixture 2":"347.03977","Model mixture 3":"347.03949","Model mixture 4":"347.0398","Model mixture 5":"347.03965","Model mixture 6":"347.03928","Model mixture 7":"347.03953","Model mixture 8":"347.03882","Model mixture 9":"347.03897","PD1074 C. elegans 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"Metabolites":[{"Metabolite":"glycolic acid","Retention Time (min)":"2.27","Elemental Formula":"C2H4O3"},{"Metabolite":"Pyruvate","Retention Time (min)":"2.38","Elemental Formula":"C3H4O3"},{"Metabolite":"Alanine","Retention Time (min)":"7.62","Elemental Formula":"C3H7NO2"},{"Metabolite":"L-Lactate","Retention Time (min)":"1.92","Elemental Formula":"C3H6O3"},{"Metabolite":"Acetoacetate","Retention Time (min)":"1.37","Elemental Formula":"C4H6O3"},{"Metabolite":"2-Aminoisobutyric acid","Retention Time (min)":"7.31","Elemental Formula":"C4H9NO2"},{"Metabolite":"Choline","Retention Time (min)":"4.22","Elemental Formula":"C5H14NO"},{"Metabolite":"Malonic acid","Retention Time (min)":"2.99","Elemental Formula":"C3H4O4"},{"Metabolite":"L-Serine","Retention Time (min)":"8.3","Elemental Formula":"C3H7NO3"},{"Metabolite":"L-Glyceric acid","Retention Time (min)":"6.68","Elemental Formula":"C3H6O4"},{"Metabolite":"Cytosine","Retention Time (min)":"5.33","Elemental Formula":"C4H5N3O"},{"Metabolite":"Histamine","Retention Time (min)":"8.29","Elemental Formula":"C5H9N3"},{"Metabolite":"Uracil","Retention Time (min)":"3.9","Elemental Formula":"C4H4N2O2"},{"Metabolite":"L-Proline (Reagents Plus)","Retention Time (min)":"6.9","Elemental Formula":"C5H9NO2"},{"Metabolite":"Fumarate dibasic","Retention Time (min)":"2.33","Elemental Formula":"C4H4O4"},{"Metabolite":"N-Acetylglycine","Retention Time (min)":"2.3","Elemental Formula":"C4H7NO3"},{"Metabolite":"L-Valine","Retention Time (min)":"6.31","Elemental Formula":"C5H11NO2"},{"Metabolite":"Succinate (dibasic)","Retention Time (min)":"1.81","Elemental Formula":"C4H6O4"},{"Metabolite":"L-Threonine","Retention Time (min)":"7.93","Elemental Formula":"C4H9NO3"},{"Metabolite":"D-(-)-Erythrose","Retention Time (min)":"2.02","Elemental Formula":"C4H8O4"},{"Metabolite":"Nicotinamide","Retention Time (min)":"1.7","Elemental Formula":"C6H6N2O"},{"Metabolite":"Nicotinic acid","Retention Time (min)":"1.67","Elemental Formula":"C6H5NO2"},{"Metabolite":"Taurine","Retention Time (min)":"6.95","Elemental Formula":"C2H7NO3S"},{"Metabolite":"Pyroglutamic acid","Retention Time (min)":"3.22","Elemental Formula":"C5H7NO3"},{"Metabolite":"Citraconic acid","Retention Time (min)":"1.42","Elemental Formula":"C5H6O4"},{"Metabolite":"trans-4-Hydroxy-L-proline","Retention Time (min)":"7.74","Elemental Formula":"C5H9NO3"},{"Metabolite":"creatine","Retention Time (min)":"7.63","Elemental Formula":"C4H9N3O2"},{"Metabolite":"L-Leucine","Retention Time (min)":"6.11","Elemental Formula":"C6H13NO2"},{"Metabolite":"Glutaric acid","Retention Time (min)":"1.63","Elemental Formula":"C5H8O4"},{"Metabolite":"L-Asparagine","Retention Time (min)":"8.37","Elemental Formula":"C4H8N2O3"},{"Metabolite":"L-Leucic acid","Retention Time (min)":"1.56","Elemental Formula":"C6H12O3"},{"Metabolite":"L-Ornithine","Retention Time (min)":"9.03","Elemental Formula":"C5H12N2O2"},{"Metabolite":"L-Aspartic acid","Retention Time (min)":"8.68","Elemental Formula":"C4H7NO4"},{"Metabolite":"DL-Malic acid","Retention Time (min)":"8.25","Elemental Formula":"C4H6O5"},{"Metabolite":"Adenine","Retention Time (min)":"4.01","Elemental Formula":"C5H5N5"},{"Metabolite":"Hypoxanthine","Retention Time (min)":"3.96","Elemental Formula":"C5H4N4O"},{"Metabolite":"Anthranilic acid","Retention Time (min)":"1.05","Elemental Formula":"C7H7NO2"},{"Metabolite":"Acetylcholine","Retention Time (min)":"3.04","Elemental Formula":"C7H16NO2"},{"Metabolite":"alpha-Ketoglutaric acid","Retention Time (min)":"5.74","Elemental Formula":"C5H6O5"},{"Metabolite":"Adipic acid","Retention Time (min)":"1.57","Elemental Formula":"C6H10O4"},{"Metabolite":"L-Glutamine","Retention Time (min)":"8.25","Elemental Formula":"C5H10N2O3"},{"Metabolite":"L-Lysine","Retention Time (min)":"9","Elemental Formula":"C6H14N2O2"},{"Metabolite":"L-Glutamic acid","Retention Time (min)":"8.18","Elemental Formula":"C5H9NO4"},{"Metabolite":"L-Methionine","Retention Time (min)":"6.63","Elemental Formula":"C5H11NO2S"},{"Metabolite":"Xanthine","Retention Time (min)":"4.63","Elemental Formula":"C5H4N4O2"},{"Metabolite":"Cystamine","Retention Time (min)":"8.63","Elemental Formula":"C4H12N2S2"},{"Metabolite":"Histidine","Retention Time (min)":"8.99","Elemental Formula":"C6H9N3O2"},{"Metabolite":"Orotic acid","Retention Time (min)":"6.38","Elemental Formula":"C5H4N2O4"},{"Metabolite":"Allantoin","Retention Time (min)":"4.54","Elemental Formula":"C4H6N4O3"},{"Metabolite":"DL-2-Aminoadipic acid","Retention Time (min)":"7.9","Elemental Formula":"C6H11NO4"},{"Metabolite":"Carnitine","Retention Time (min)":"6.5","Elemental Formula":"C7H15NO3"},{"Metabolite":"Phenylpyruvic acid","Retention Time (min)":"7.05","Elemental Formula":"C9H8O3"},{"Metabolite":"7-methylguanine","Retention Time (min)":"4.61","Elemental Formula":"C6H7N5O"},{"Metabolite":"L-Phenylalanine","Retention Time (min)":"5.46","Elemental Formula":"C9H11NO2"},{"Metabolite":"Phospho(enol)pyruvic acid","Retention Time (min)":"8.32","Elemental Formula":"C3H5O6"},{"Metabolite":"Uric Acid","Retention Time (min)":"6.79","Elemental Formula":"C5H4N4O3"},{"Metabolite":"trans-Aconitic acid","Retention Time (min)":"3.71","Elemental Formula":"C6H6O6"},{"Metabolite":"Shikimic acid","Retention Time (min)":"3.9","Elemental Formula":"C7H10O5"},{"Metabolite":"Arginine","Retention Time (min)":"8.94","Elemental Formula":"C6H14N4O2"},{"Metabolite":"L-citrulline","Retention Time (min)":"8.45","Elemental Formula":"C6H13N3O3"},{"Metabolite":"Hippuric acid","Retention Time (min)":"1.53","Elemental Formula":"C9H9NO3"},{"Metabolite":"4-Hydroxyphenylpyruvic acid","Retention Time (min)":"1.01","Elemental Formula":"C9H8O4"},{"Metabolite":"myo-Inositol","Retention Time (min)":"8.45","Elemental Formula":"C6H12O6"},{"Metabolite":"L-Tyrosine","Retention Time (min)":"7.05","Elemental Formula":"C9H11NO3"},{"Metabolite":"Homovanillic acid","Retention Time (min)":"1.54","Elemental Formula":"C9H10O4"},{"Metabolite":"D-Sorbitol","Retention Time (min)":"6.62","Elemental Formula":"C6H14O6"},{"Metabolite":"4-Pyridoxic acid","Retention Time (min)":"2.97","Elemental Formula":"C8H9NO4"},{"Metabolite":"DL-Normetanephrine","Retention Time (min)":"5.46","Elemental Formula":"C9H13NO3"},{"Metabolite":"Kynurenic acid","Retention Time (min)":"4.9","Elemental Formula":"C10H7NO3"},{"Metabolite":"D-Glucuronic acid","Retention Time (min)":"8.55","Elemental Formula":"C6H10O7"},{"Metabolite":"L-Tryptophan","Retention Time (min)":"6.22","Elemental Formula":"C11H12N2O2"},{"Metabolite":"Xanthurenic acid","Retention Time (min)":"5.21","Elemental Formula":"C10H7NO4"},{"Metabolite":"L-Kynurenine","Retention Time (min)":"6.24","Elemental Formula":"C10H12N2O3"},{"Metabolite":"undecanedioic acid","Retention Time (min)":"1.39","Elemental Formula":"C11H20O4"},{"Metabolite":"5'-Hydroxy-L-tryptophan","Retention Time (min)":"7.05","Elemental 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Time (min)":"9.12","Elemental Formula":"C9H12NO6P"},{"Metabolite":"Adenosine","Retention Time (min)":"4.14","Elemental Formula":"C10H13N5O4"},{"Metabolite":"Inosine","Retention Time (min)":"5.02","Elemental Formula":"C10H12N4O5"},{"Metabolite":"Heptadecanoic acid","Retention Time (min)":"1.04","Elemental Formula":"C17H34O2"},{"Metabolite":"Guanosine","Retention Time (min)":"6.26","Elemental Formula":"C10H13N5O5"},{"Metabolite":"Xanthosine","Retention Time (min)":"5.52","Elemental Formula":"C10H12N4O6"},{"Metabolite":"2'-Deoxycytidine 5'-monophosphate","Retention Time (min)":"8.77","Elemental Formula":"C9H14N3O7P"},{"Metabolite":"L-Glutathione Reduced","Retention Time (min)":"8.42","Elemental Formula":"C10H17N3O6S"},{"Metabolite":"Cytidine 5'-Monophosphate","Retention Time (min)":"8.99","Elemental Formula":"C9H14N3O8P"},{"Metabolite":"D-Fructose 1,6-biphosphate","Retention Time (min)":"7.47","Elemental Formula":"C6H14O12P2"},{"Metabolite":"Sucrose","Retention Time (min)":"8.11","Elemental Formula":"C12H22O11"},{"Metabolite":"Gibberellic acid","Retention Time (min)":"1.7","Elemental Formula":"C19H22O6"},{"Metabolite":"Adenosine 5'-Monophosphate","Retention Time (min)":"8.59","Elemental Formula":"C10H14N5O7P"},{"Metabolite":"Inosine 5'-monophosphate","Retention Time (min)":"8.75","Elemental Formula":"C10H13N4O8P"},{"Metabolite":"Chenodeoxycholate","Retention Time (min)":"1.49","Elemental Formula":"C24H40O4"},{"Metabolite":"Glycochenodeoxycholate","Retention Time (min)":"2.49","Elemental Formula":"C26H43NO5"},{"Metabolite":"Glycocholic acid","Retention Time (min)":"3.81","Elemental Formula":"C26H43NO6"},{"Metabolite":"Adenosine 5'-triphosphate","Retention Time (min)":"9.1","Elemental Formula":"C10H16N5O13P3"},{"Metabolite":"L-Glutathione Oxidized","Retention Time (min)":"9.4","Elemental Formula":"C20H32N6O12S2"}]
}

}