{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002985","ANALYSIS_ID":"AN004905","VERSION":"1","CREATED_ON":"November 27, 2023, 12:02 pm"},

"PROJECT":{"PROJECT_TITLE":"In vitro digestions of commercial cow''s milk formula using fecal samples of healthy children (n=2), children with IgE-mediated cow''s milk allergy (n=2) and children who used to have cow''s milk allergy, but grew out of it (resolution; n=2).","PROJECT_TYPE":"(un)targeted MS","PROJECT_SUMMARY":"Background: IgE-mediated cow’s milk allergy (IgE-CMA) is one of the first allergies to arise in early childhood and may result from exposure to various milk allergens, of which β-lactoglobulin (BLG) and casein are the most important. Understanding the underlying mechanisms behind IgE-CMA is imperative for the discovery of novel biomarkers and the design of innovative treatment and prevention strategies. Methods: We report a longitudinal in vivo murine model, in which 2 mice strains (BALB/c and C57Bl/6) were sensitized to BLG using either cholera toxin or an oil emulsion (n=6 per group). After sensitization, mice were challenged orally, their clinical signs monitored, antibody (IgE and IgG1) and cytokine levels (IL-4 and IFN-γ) measured, and fecal samples subjected to metabolomics. The results of the murine models were further supported by fecal microbiome-metabolome data from our population of IgE-CMA (n=24) and healthy (n=23) children (Trial: NCT04249973), on which polar metabolomics, lipidomics and 16S rRNA metasequencing were performed. In vitro gastrointestinal digestions and multi-omics corroborated the microbial origin of proposed metabolic changes. Results: During sensitization, we observed multiple microbially derived metabolic alterations, most importantly bile acid, energy and tryptophan metabolites, that preceded allergic inflammation. The latter was reflected in a disturbed sphingolipid metabolism. We confirmed microbial dysbiosis, and its causal effect on metabolic alterations in our patient cohort, which was accompanied by metabolic signatures of low-grade inflammation. Conclusion: Our results indicate that gut dysbiosis precedes allergic inflammation and nurtures a chronic low-grade inflammation in children on elimination diets, opening important new opportunities for future prevention and treatment strategies.","INSTITUTE":"Ghent University","DEPARTMENT":"Translational Physiology, Infectiology and Public Health","LABORATORY":"Laboratory for Integrative Metabolomics","LAST_NAME":"De Paepe","FIRST_NAME":"Ellen","ADDRESS":"Salisburylaan 133, Merelbeke, Oost-Vlaanderen, 9820, Belgium","EMAIL":"Ellen.DePaepe@UGent.be","PHONE":"0032479081098","FUNDING_SOURCE":"Fonds Wetenschappelijk Onderzoek"},

"STUDY":{"STUDY_TITLE":"Polar metabolomics of in vitro digestions of commercial cow''s milk formula.","STUDY_TYPE":"(un)targeted MS","STUDY_SUMMARY":"This study is part of a multi-part study, including a. longitudinal polar fecal metabolomics of mice undergoing sensitization to beta-lactoglobulin b. polar fecal metabolomics of a patient cohort c. fecal lipidomics of a patient cohort d. polar urinary metabolomics of a patient cohort e. polar metabolomics of in vitro digestions. This specific part is part e. polar metabolomics of in vitro digestions","INSTITUTE":"Ghent University","DEPARTMENT":"Department of Translational Physiology, Infectiology and Public Health","LABORATORY":"Laboratory for Integrative Metabolomics","LAST_NAME":"De Paepe","FIRST_NAME":"Ellen","ADDRESS":"Salisburylaan 133, 9820 Merelbeke, Belgium","EMAIL":"Ellen.DePaepe@UGent.be","PHONE":"0032479081098","NUM_GROUPS":"4","TOTAL_SUBJECTS":"81"},

"SUBJECT":{"SUBJECT_TYPE":"Human","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","AGE_OR_AGE_RANGE":"< 5 years old","GENDER":"Male and female"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"4Cy",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon Pepti","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se018","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"2Cz*",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon Pepti","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se019","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"2Cw",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon Pepti","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se020","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"6Aw*",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se021","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"1Az",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se023","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"2Cy",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon Pepti","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se025","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"3Aw",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se026","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"3Az",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se027","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"iQC1",
"Factors":{"Group":"QC","Milk powder":"-","Incubation":"-"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se028","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"iQC2",
"Factors":{"Group":"QC","Milk powder":"-","Incubation":"-"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se029","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"2Cw*",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon Pepti","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se031","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"6Cz",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon Pepti","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se032","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"4Cy*",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon Pepti","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se033","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"3Az*",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se034","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"6Cy",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon Pepti","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se034","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"2Aw",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se036","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"3Cw",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon Pepti","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se037","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"2Az*",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se038","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"1Az*",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se039","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"3Aw*",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se040","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"iQC3",
"Factors":{"Group":"QC","Milk powder":"-","Incubation":"-"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se041","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"iQC4",
"Factors":{"Group":"QC","Milk powder":"-","Incubation":"-"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se042","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"5Cz",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon Pepti","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se044","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"4Aw*",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se046","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"4Cz",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon Pepti","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se049","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"6Az*",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se050","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"5Ay",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se051","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"1Cw",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon Pepti","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se053","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"iQC5",
"Factors":{"Group":"QC","Milk powder":"-","Incubation":"-"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se054","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"iQC6",
"Factors":{"Group":"QC","Milk powder":"-","Incubation":"-"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se055","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"5Az*",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se057","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"2Cz",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon Pepti","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se059","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"6Aw",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se060","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"3Ax*",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se062","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"5Aw",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se063","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"1Aw",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se064","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"4Az*",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se065","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"1Ay*",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se066","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"iQC7",
"Factors":{"Group":"QC","Milk powder":"-","Incubation":"-"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se067","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"iQC8",
"Factors":{"Group":"QC","Milk powder":"-","Incubation":"-"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se068","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"2Ax*",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se070","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"2Cx",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon Pepti","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se073","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"6Ay",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se075","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"6Cx",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon Pepti","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se078","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"5Ay*",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se079","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"iQC9",
"Factors":{"Group":"QC","Milk powder":"-","Incubation":"-"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se080","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"iQC10",
"Factors":{"Group":"QC","Milk powder":"-","Incubation":"-"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se081","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"4Ax*",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se083","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"5Cx*",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon Pepti","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se084","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"4Cx",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon Pepti","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se085","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"5Ax",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se087","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"1Cx",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon Pepti","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se089","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"3Cz",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon Pepti","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se090","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"2Ax",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se091","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"iQC11",
"Factors":{"Group":"QC","Milk powder":"-","Incubation":"-"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se093","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"iQC12",
"Factors":{"Group":"QC","Milk powder":"-","Incubation":"-"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se094","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"4Cx*",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon Pepti","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se096","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"2Ay*",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se099","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"5Ax*",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se104","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"6Cx*",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon Pepti","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se105","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"iQC13",
"Factors":{"Group":"QC","Milk powder":"-","Incubation":"-"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se106","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"iQC14",
"Factors":{"Group":"QC","Milk powder":"-","Incubation":"-"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se107","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"2Aw*",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se109","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"3Cy*",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon Pepti","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se110","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"1Cy*",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon Pepti","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se114","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"1Ax",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se115","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"1Ay",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se116","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"6Ay*",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se118","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"iQC15",
"Factors":{"Group":"QC","Milk powder":"-","Incubation":"-"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se119","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"iQC16",
"Factors":{"Group":"QC","Milk powder":"-","Incubation":"-"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se120","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"6Cw*",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon Pepti","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se122","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"1Cz*",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon Pepti","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se123","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"2Cx*",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon Pepti","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se124","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"1Cx*",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon Pepti","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se126","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"1Ax*",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se127","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"4Cz*",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon Pepti","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se129","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"6Ax",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se130","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"4Ay",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se131","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"iQC17",
"Factors":{"Group":"QC","Milk powder":"-","Incubation":"-"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se132","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"iQC18",
"Factors":{"Group":"QC","Milk powder":"-","Incubation":"-"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se133","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"6Ax*",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se135","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"6Cz*",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon Pepti","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se136","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"5Cw",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon Pepti","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se137","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"1Cy",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon Pepti","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se138","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"3Ax",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se139","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"3Cz*",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon Pepti","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se140","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"4Ay*",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se141","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"iQC19",
"Factors":{"Group":"QC","Milk powder":"-","Incubation":"-"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se145","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"iQC20",
"Factors":{"Group":"QC","Milk powder":"-","Incubation":"-"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se146","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"2Az",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se148","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"5Cz*",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon Pepti","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se151","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"4Cw",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon Pepti","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se155","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"1Cz",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon Pepti","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se158","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"iQC21",
"Factors":{"Group":"QC","Milk powder":"-","Incubation":"-"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se159","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"iQC22",
"Factors":{"Group":"QC","Milk powder":"-","Incubation":"-"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se160","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"4Ax",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se162","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"4Aw",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se163","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"4Az",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se165","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"3Ay*",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon Pepti","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se167","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"5Az",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se168","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"4Cw*",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon Pepti","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se169","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"3Ay",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se170","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"3Cy",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon Pepti","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se171","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"6Cy*",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon Pepti","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se172","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"iQC23",
"Factors":{"Group":"QC","Milk powder":"-","Incubation":"-"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se173","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"iQC24",
"Factors":{"Group":"QC","Milk powder":"-","Incubation":"-"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se174","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"5Cx",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon Pepti","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se177","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"5Cy",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon Pepti","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se180","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"5Cy*",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon Pepti","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se181","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"1Cw*",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon Pepti","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se182","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"2Cy*",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon Pepti","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se183","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"3Cx",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon Pepti","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se184","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"1Aw*",
"Factors":{"Group":"IgE CMA","Milk powder":"Nutrilon","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se186","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"iQC25",
"Factors":{"Group":"QC","Milk powder":"-","Incubation":"-"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se187","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"iQC26",
"Factors":{"Group":"QC","Milk powder":"-","Incubation":"-"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se188","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"2Ay",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se191","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"6Az",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se192","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"5Aw*",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se193","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"5Cw*",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon Pepti","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se196","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"3Cx*",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon Pepti","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se197","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"6Cw",
"Factors":{"Group":"Healthy","Milk powder":"Nutrilon Pepti","Incubation":"T0"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se198","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"3Cw*",
"Factors":{"Group":"Resolution","Milk powder":"Nutrilon Pepti","Incubation":"T48"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se200","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"iQC27",
"Factors":{"Group":"QC","Milk powder":"-","Incubation":"-"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se201","Analysis type":"Polar metabolomics in vitro"}
},
{
"Subject ID":"-",
"Sample ID":"iQC28",
"Factors":{"Group":"QC","Milk powder":"-","Incubation":"-"},
"Additional sample data":{"RAW_FILE_NAME":"210105_se202","Analysis type":"Polar metabolomics in vitro"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"In vitro simulation of the gastrointestinal digestion consisted of enzymatic digestion (mouth, stomach, and duodenum) followed by colonic fermentation. ). Samples were taken immediately following the addition of SHIME (Simulator of the Human Intestinal Microbial Ecosystem) medium and fecal inoculum in Brain Heart Infusion (BHI) medium (duodenal samples, T0) and after colonic digestion (T48).","SAMPLE_TYPE":"Digestive fluid","COLLECTION_METHOD":"Spontaneous defecation","STORAGE_CONDITIONS":"-80℃"},

"TREATMENT":{"TREATMENT_SUMMARY":"Two different CMP powder formulations were used, i.e., Nutrilon 1 and Nutrilon Pepti 1 (Nutricia, Amsterdam, The Netherlands). Feces were obtained from 6 children within the original cohort (<2 years old; 50% girls), without a history of antibiotic treatment 6 months prior to donation. Among the 6 participants, 2 children suffered from IgE-CMA, and 2 were designated as healthy controls. In vitro simulation of the gastrointestinal digestion consisted of enzymatic digestion (mouth, stomach, and duodenum) followed by colonic fermentation.","TREATMENT_COMPOUND":"Nutrilon 1 and Nutrilon Pepti 1","TREATMENT_DOSE":"920 mg","TREATMENT_DOSEDURATION":"1"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Internal standard (75 uL of D-valine-d8 and L-alanine-d3 (100 ng/uL) was added to 1.5 mL of digestion fluid, which was then centrifuged (13,300 x g, 5 min). The supernatant was filtered through a polyvinylidene fluoride membrane (0.22 μ m, 33 mm ∅, Millex, USA). The filtrate was then diluted (1/5) with UP water and transferred to a LC-MS vial. An aliquot of 10 μL of sample was injected into the chromatographic system","PROCESSING_STORAGE_CONDITIONS":"-80℃","SAMPLE_SPIKING":"Internal standard"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Thermo Dionex Ultimate 3000","COLUMN_NAME":"Waters ACQUITY UPLC HSS T3 (150 x 2.1mm,1.8um)","SOLVENT_A":"0.1% formic acid in ultrapure water","SOLVENT_B":"0.1% formic acid in acetonitrile","FLOW_GRADIENT":"A gradient profile with following proportions (v/v) of solvent A was applied: 0-1.5 min at 98%, 1.5-7.0 min from 98% to 75%, 7.0-8.0 min from 75% to 40%, 8.0-12.0 min from 40% to 5%, 12.0-14.0 min at 5%, 14.0-14.1 min from 5 to 98%, followed by 4.0 min of re-equilibration.","FLOW_RATE":"0.4 mL/min","COLUMN_TEMPERATURE":"45","INTERNAL_STANDARD":"L-alanine-d3, D-valine-d8","SAMPLE_INJECTION":"10 uL"},

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

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"UNSPECIFIED","MS_COMMENTS":"MS acquisition: Xcalibur Targeted data processing: Xcalibur Untargeted data acquisition: Compound Discoverer, R studio Ion mode is unspecified as analysis is performed in polarity switching mode, thereby generating data for both positive and negative ionization at the same time.","MS_RESULTS_FILE":"ST002985_AN004905_Results.txt UNITS:a.u. Has m/z:Neutral masses Has RT:Yes RT units:Minutes"}

}