{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST001402","ANALYSIS_ID":"AN002344","VERSION":"1","CREATED_ON":"June 22, 2020, 2:24 pm"},

"PROJECT":{"PROJECT_TITLE":"Ontogeny related changes in the pediatric liver metabolome","PROJECT_SUMMARY":"A major challenge in implementing personalized medicine in pediatrics is identifying appropriate drug dosages for children. The majority of drug dosing studies have been based on adult populations, often with modification of the dosing for children based on size and weight. However, the growth and development experienced by children between birth and adulthood represents a dynamically changing biological system, with implications for effective drug dosing, efficacy as well as potential drug toxicity. The purpose of this study was to apply a metabolomics approach to gain preliminary insights into the ontogeny of liver function from newborn to adolescent.","INSTITUTE":"Moffitt Cancer Center","LAST_NAME":"Fridley","FIRST_NAME":"Brooke","ADDRESS":"12902 USF Magnolia Dr","EMAIL":"brooke.fridley@moffitt.org","PHONE":"813-745-1461"},

"STUDY":{"STUDY_TITLE":"Ontogeny related changes in the pediatric liver metabolome","STUDY_SUMMARY":"A major challenge in implementing personalized medicine in pediatrics is identifying appropriate drug dosages for children. The majority of drug dosing studies have been based on adult populations, often with modification of the dosing for children based on size and weight. However, the growth and development experienced by children between birth and adulthood represents a dynamically changing biological system, with implications for effective drug dosing, efficacy as well as potential drug toxicity. The purpose of this study was to apply a metabolomics approach to gain preliminary insights into the ontogeny of liver function from newborn to adolescent.","INSTITUTE":"Moffitt Cancer Center","LAST_NAME":"Fridley","FIRST_NAME":"Brooke","ADDRESS":"12902 USF Magnolia Drive","EMAIL":"brooke.fridley@moffitt.org","PHONE":"813-745-1461"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","AGE_OR_AGE_RANGE":"0-18 years old","GENDER":"Male and female"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"CMH1055",
"Factors":{"GROUP_DESCRIPTION":"< 1 year of age"}
},
{
"Subject ID":"-",
"Sample ID":"CMH1157",
"Factors":{"GROUP_DESCRIPTION":"< 1 year of age"}
},
{
"Subject ID":"-",
"Sample ID":"CMH1281",
"Factors":{"GROUP_DESCRIPTION":"< 1 year of age"}
},
{
"Subject ID":"-",
"Sample ID":"CMH1296",
"Factors":{"GROUP_DESCRIPTION":"< 1 year of age"}
},
{
"Subject ID":"-",
"Sample ID":"CMH1325",
"Factors":{"GROUP_DESCRIPTION":"< 1 year of age"}
},
{
"Subject ID":"-",
"Sample ID":"CMH1547",
"Factors":{"GROUP_DESCRIPTION":"< 1 year of age"}
},
{
"Subject ID":"-",
"Sample ID":"CMH1860",
"Factors":{"GROUP_DESCRIPTION":"6 to 11.99 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH346",
"Factors":{"GROUP_DESCRIPTION":"1 to 5.99 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH435",
"Factors":{"GROUP_DESCRIPTION":"< 1 year of age"}
},
{
"Subject ID":"-",
"Sample ID":"CMH569",
"Factors":{"GROUP_DESCRIPTION":"< 1 year of age"}
},
{
"Subject ID":"-",
"Sample ID":"CMH617",
"Factors":{"GROUP_DESCRIPTION":"1 to 5.99 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH64",
"Factors":{"GROUP_DESCRIPTION":"12 to 18 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH677",
"Factors":{"GROUP_DESCRIPTION":"1 to 5.99 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH689",
"Factors":{"GROUP_DESCRIPTION":"1 to 5.99 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH70898",
"Factors":{"GROUP_DESCRIPTION":"6 to 11.99 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH70994",
"Factors":{"GROUP_DESCRIPTION":"12 to 18 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH71000",
"Factors":{"GROUP_DESCRIPTION":"6 to 11.99 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH71281",
"Factors":{"GROUP_DESCRIPTION":"12 to 18 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH759",
"Factors":{"GROUP_DESCRIPTION":"< 1 year of age"}
},
{
"Subject ID":"-",
"Sample ID":"CMH774",
"Factors":{"GROUP_DESCRIPTION":"< 1 year of age"}
},
{
"Subject ID":"-",
"Sample ID":"CMH780",
"Factors":{"GROUP_DESCRIPTION":"< 1 year of age"}
},
{
"Subject ID":"-",
"Sample ID":"CMH792",
"Factors":{"GROUP_DESCRIPTION":"1 to 5.99 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH825",
"Factors":{"GROUP_DESCRIPTION":"< 1 year of age"}
},
{
"Subject ID":"-",
"Sample ID":"CMH86",
"Factors":{"GROUP_DESCRIPTION":"< 1 year of age"}
},
{
"Subject ID":"-",
"Sample ID":"CMH872",
"Factors":{"GROUP_DESCRIPTION":"1 to 5.99 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH885",
"Factors":{"GROUP_DESCRIPTION":"12 to 18 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH8902",
"Factors":{"GROUP_DESCRIPTION":"6 to 11.99 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH8906",
"Factors":{"GROUP_DESCRIPTION":"12 to 18 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH8910",
"Factors":{"GROUP_DESCRIPTION":"12 to 18 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH8917",
"Factors":{"GROUP_DESCRIPTION":"6 to 11.99 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH8920",
"Factors":{"GROUP_DESCRIPTION":"6 to 11.99 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH8925",
"Factors":{"GROUP_DESCRIPTION":"6 to 11.99 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH8926",
"Factors":{"GROUP_DESCRIPTION":"1 to 5.99 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH8935",
"Factors":{"GROUP_DESCRIPTION":"12 to 18 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH9003",
"Factors":{"GROUP_DESCRIPTION":"6 to 11.99 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH9006",
"Factors":{"GROUP_DESCRIPTION":"6 to 11.99 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH9011",
"Factors":{"GROUP_DESCRIPTION":"1 to 5.99 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH9013",
"Factors":{"GROUP_DESCRIPTION":"6 to 11.99 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH9023",
"Factors":{"GROUP_DESCRIPTION":"1 to 5.99 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH9027",
"Factors":{"GROUP_DESCRIPTION":"12 to 18 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH9032",
"Factors":{"GROUP_DESCRIPTION":"12 to 18 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH9036",
"Factors":{"GROUP_DESCRIPTION":"1 to 5.99 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH9101",
"Factors":{"GROUP_DESCRIPTION":"1 to 5.99 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH9127",
"Factors":{"GROUP_DESCRIPTION":"12 to 18 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH9608",
"Factors":{"GROUP_DESCRIPTION":"1 to 5.99 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH9609",
"Factors":{"GROUP_DESCRIPTION":"1 to 5.99 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH9611",
"Factors":{"GROUP_DESCRIPTION":"6 to 11.99 years"}
},
{
"Subject ID":"-",
"Sample ID":"CMH9612",
"Factors":{"GROUP_DESCRIPTION":"1 to 5.99 years"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Postmortem pediatric human liver tissue samples were obtained through the Brain and Tissue Bank for Developmental Disorders at the University of Maryland (Baltimore, MD), the Liver Tissue Cell Distribution System (LTCDS; University of Pittsburgh and University of Minnesota), and XenoTech LLC (Lenexa, KS). The use of these tissues was classified as nonhuman subject research by the Children's Mercy Hospital Pediatric Institutional Review Board A replication set of post-mortem liver tissue samples from autopsy of fetuses (from therapeutic abortions or stillbirths) and infants was provided by the Erasmus Medical Center Tissue Bank, Sophia Children’s Hospital, Rotterdam, The Netherlands. Tissue was procured at the time of autopsy within 24 h after death and snap-frozen at −80 °C for later research use. The Erasmus Medical Center Research Ethics Board waived the need for formal ethics approval according to the Dutch Law on Medical Research in Humans. Tissue was collected when parental written informed consent for both autopsy and the explicit use of the tissue for research was present. Samples were selected based on the absence of a clinical diagnosis or medications affecting the liver (CMH and Erasmus), and tissue that was histologically normal (Erasmus). Samples were stratified into four age groups: less than one year of age (age group 1), one to less than six years (age group 2), six to less than 12 years (age group 3), and 12 to 18 years of age (age group 4). In total 98 liver samples were available for metabolomic analysis.","SAMPLE_TYPE":"Liver"},

"TREATMENT":{"TREATMENT_SUMMARY":"No treatment."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Experiment 1 The first experiment was completed using the first set of samples (N = 48) (referred to as “batch 1”). Metabolite extraction and detection were performed at Metabolon Inc. (Durham, NC, USA) as previously described (Evans et al., 2009). Briefly, liver samples were extracted through the automated MicroLab STAR® system (Hamilton Company, UT, USA), centrifuged, and the resulting supernatants were analyzed by UPLC-MS/MS in a positive and negative ion mode (UPLC: Waters, Milford, MA; mass spectrometer: Thermo-Finnigan LTQ, Thermo Fisher Scientific, Waltham, MA, scan range, 80–1000 m/z) and by GC-MS (Thermo-Finnigan Trace DSQ fast-scanning single-quadrupole mass spectrometer, scan range 50–750 m/z). The final experiment 1 metabolomic dataset comprised a total of 751 biochemicals, 478 scompounds of known identity (named biochemicals) and 273 compounds of unknown structural identity. As initial statistical analysis revealed an age-dependent effect that could not be distinguished from a tissue source-related effect, a replication set of group 1 samples was obtained through collaboration with Erasmus Medical Center/Sophia Children’s Hospital. Experiment 2 Given that the metabolomic platform changed between the first analysis and the sample set containing the replication samples, the second experiment examined the entire set of 98 samples. The same 48 samples previously processed in Experiment 1 and designated as “batch 1” above were re-analyzed on the new platform, with the results designated “batch 2”. The replication samples from Erasmus/Sophia Children’s Hospital and additional samples from CMH (N=50) are designated as “batch 3”. Following the sample extraction, the resulting extract was analyzed using a Waters ACQUITY ultra-performance liquid chromatography (UPLC) and a Thermo Scientific Q-Exactive high resolution/accurate mass spectrometer interfaced with a heated electrospray ionization (HESI-II) source and Orbitrap mass analyzer operated at 35,000 mass resolution (Evans et al., 2014). Four methods were utilized: two separate reverse phase (RP)/UPLC-MS/MS methods with positive ion mode electrospray ionization (ESI), RP/UPLC-MS/MS with negative ion mode ESI, and HILIC/UPLC-MS/MS with negative ion mode ESI. The MS analysis alternated between MS and data-dependent MSn scans using dynamic exclusion. The scan range varied slighted between methods but covered 70-1000 m/z. The final experiment 2 metabolomic dataset comprised a total of 971 biochemicals, 779 compounds of known identity (named biochemicals) and 192 compounds of unknown structural identity."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"UPLC","INSTRUMENT_NAME":"Thermo Trace 1310","COLUMN_NAME":"Waters Acquity BEH C8 (100 x 2.1mm, 1.7um)"},

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

"MS":{"INSTRUMENT_NAME":"Thermo Trace DSQ","INSTRUMENT_TYPE":"Single quadrupole","MS_TYPE":"ESI","ION_MODE":"UNSPECIFIED","MS_COMMENTS":"Metabolon"},

"MS_METABOLITE_DATA":{
"Units":"estimated abundances",

"Data":[{"Metabolite":"1-arachidonoylglycerophosphocholine 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