{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002945","ANALYSIS_ID":"AN004830","VERSION":"1","CREATED_ON":"August 8, 2023, 7:01 am"},

"PROJECT":{"PROJECT_TITLE":"Integrated gut metabolome and microbiome fingerprinting reveals that dysbiosis precedes allergic inflammation in IgE-mediated pediatric cow’s milk allergy","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 fecal metabolomics of a patient cohort","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 b. polar fecal metabolomics of a patient cohort","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","STUDY_TYPE":"(un)targeted MS","PHONE":"0032479081098"},

"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":"1",
"Factors":{"IgE CMA":"0","IgE other":"1","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se055","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"2",
"Factors":{"IgE CMA":"1","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"1"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se054","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"3",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"1","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se016","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"4",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"1","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se085","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"5",
"Factors":{"IgE CMA":"0","IgE other":"1","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se051","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"6",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"1","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se032","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"7",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"1","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se041","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"8",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se045","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"9",
"Factors":{"IgE CMA":"1","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se044","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"10",
"Factors":{"IgE CMA":"0","IgE other":"1","non-IgE CMA":"1","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se112","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"12",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"1"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se063","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"14",
"Factors":{"IgE CMA":"0","IgE other":"1","non-IgE CMA":"1","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se052","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"16",
"Factors":{"IgE CMA":"1","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"1"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se067","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"18",
"Factors":{"IgE CMA":"1","IgE other":"0","non-IgE CMA":"1","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se017","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"20",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"1","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se042","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
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"Factors":{"IgE CMA":"1","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"1"},
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},
{
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"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"1","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se065","Analysis type":"Polar metabolomics feces"}
},
{
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"Sample ID":"24",
"Factors":{"IgE CMA":"1","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se059","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"25",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"1","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se090","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"26",
"Factors":{"IgE CMA":"1","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
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},
{
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"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"1","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se109","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"28",
"Factors":{"IgE CMA":"1","IgE other":"1","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se108","Analysis type":"Polar metabolomics feces"}
},
{
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"Factors":{"IgE CMA":"1","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
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},
{
"Subject ID":"-",
"Sample ID":"30",
"Factors":{"IgE CMA":"1","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
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},
{
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"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"1","Anaphylaxis":"0"},
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},
{
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"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
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},
{
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"Factors":{"IgE CMA":"0","IgE other":"1","non-IgE CMA":"1","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se011","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"35",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"1","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se020","Analysis type":"Polar metabolomics feces"}
},
{
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"Sample ID":"36",
"Factors":{"IgE CMA":"1","IgE other":"0","non-IgE CMA":"1","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se012","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"37",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"1","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se091","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"38",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"1","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se107","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"39",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"1","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se056","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"40",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"1","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se110","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"41",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"1","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se025","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"42",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"1","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se058","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"43",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"1","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se068","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"44",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"1"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se014","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"45",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"1","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se082","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"49",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"1","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se071","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"50",
"Factors":{"IgE CMA":"1","IgE other":"1","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se031","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"51",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"1","Anaphylaxis":"0"},
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},
{
"Subject ID":"-",
"Sample ID":"52",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"1"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se105","Analysis type":"Polar metabolomics feces"}
},
{
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"Sample ID":"53",
"Factors":{"IgE CMA":"1","IgE other":"1","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se102","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"54",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"1","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se030","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"56",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"1","Anaphylaxis":"0"},
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},
{
"Subject ID":"-",
"Sample ID":"57",
"Factors":{"IgE CMA":"1","IgE other":"1","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
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},
{
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"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
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},
{
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"Sample ID":"59",
"Factors":{"IgE CMA":"1","IgE other":"1","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
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},
{
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"Sample ID":"60",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"1","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se096","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"64",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"1","Healthy":"0","Anaphylaxis":"0"},
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},
{
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"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"1","Anaphylaxis":"0"},
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},
{
"Subject ID":"-",
"Sample ID":"68",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"1","Anaphylaxis":"0"},
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},
{
"Subject ID":"-",
"Sample ID":"70",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"1","Healthy":"0","Anaphylaxis":"0"},
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},
{
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"Sample ID":"72",
"Factors":{"IgE CMA":"1","IgE other":"1","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
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},
{
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"Sample ID":"73",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"1","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se026","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"78",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"1","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se028","Analysis type":"Polar metabolomics feces"}
},
{
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"Sample ID":"79",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"1","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se019","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"80",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"1","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se057","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"81",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"1","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se024","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"82",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se081","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"84",
"Factors":{"IgE CMA":"1","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se046","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"85",
"Factors":{"IgE CMA":"1","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se040","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"86",
"Factors":{"IgE CMA":"1","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"1"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se043","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"91",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"1","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se053","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"92",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"1","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se078","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"95",
"Factors":{"IgE CMA":"1","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se066","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"96",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se077","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"97",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"1"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se029","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"99",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se093","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"104",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"1","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se015","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"108",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"1","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se033","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"109",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"1","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se095","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"112",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"1","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se098","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"113",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"1","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se097","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"115",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"1"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se064","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"116",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"1","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se089","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"123",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"1","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se104","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"127",
"Factors":{"IgE CMA":"1","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se079","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"128",
"Factors":{"IgE CMA":"1","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se111","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"130",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"1","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se092","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"136",
"Factors":{"IgE CMA":"1","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se013","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"10iQC",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se074","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"11iQC",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se086","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"12iQC",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se087","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"13iQC",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se099","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"14iQC",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se100","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"15iQC",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se113","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"16iQC",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se114","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"1iQC",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se021","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"2iQC",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se022","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"3iQC",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se034","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"4iQC",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se035","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"5iQC",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se047","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"6iQC",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se048","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"7iQC",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se060","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"8iQC",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se061","Analysis type":"Polar metabolomics feces"}
},
{
"Subject ID":"-",
"Sample ID":"9iQC",
"Factors":{"IgE CMA":"0","IgE other":"0","non-IgE CMA":"0","Healthy":"0","Anaphylaxis":"0"},
"Additional sample data":{"RAW_FILE_NAME":"210601_se073","Analysis type":"Polar metabolomics feces"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Fecal samples were collected through spontaneous defecation in the diaper or using a Fecotainer® (AT Medical B.V., Enschede, The Netherlands). Samples were stored at -20 °C until pick-up (< 1 week). Following cooled transport (dry ice or icepacks), fecal samples were briefly stored at -80 °C, lyophilized, and homogenized in preparation for more long-term storage at -80 °C.","SAMPLE_TYPE":"Feces","COLLECTION_METHOD":"Spontaneous defecation","STORAGE_CONDITIONS":"-80℃"},

"TREATMENT":{"TREATMENT_SUMMARY":"No treatment was applied, patients were divided into 4 different control groups: - IgE-mediated cow''s milk allergy - other functional gastrointestinal disorder - IgE-mediated other food allergy - healthy brothers and sisters"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"To extract the polar fecal metabolome, 200 mg of lyophilized homogenized feces was dissolved in 4 mL of ultrapure water, after the addition of 100 mL ISTD mixture (25 ng mL&1 of Dvaline- d8 and L-alanine-d3). Subsequent to 30 s of thorough vortexing, 1 mL of an ice-cold methanol and ultrapure water (80:20, v/ v) mixture was added. The supernatant of the solid-liquid extraction was collected after 1 min of vortexing and 10 min of rotation, followed by a 10-min centrifugation step (13 300 x g, at 4 %C). Next, the extract was passed over a polyamide filter (diameter of 25mm and pore size of 0.45 mm) (Machery-Nagel, Düren, Germany), diluted (1:3) with ultrapure water and transferred to a glass HPLCvial.","SAMPLEPREP_PROTOCOL_ID":"De_Paepe_et_al_2018.pdf","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":"100% water; 0.1% formic acid","SOLVENT_B":"100% acetonitrile; 0.1% formic acid","FLOW_GRADIENT":"A gradient profile with following proportions (v/v) of solvent A was applied: 0e1.5 min at 98%, 1.5e7.0 min from 98% to 75%, 7.0e8.0 min from 75% to 40%, 8.0e12.0 min from 40% to 5%, 12.0e14.0 min at 5%, 14.0e14.1 min from 5 to 98%, followed by 4.0 min of re-equilibration.","FLOW_RATE":"0.4 mL/min","COLUMN_TEMPERATURE":"45","METHODS_FILENAME":"De_Paepe_et_al_2018.pdf","INTERNAL_STANDARD":"L-alanine-d3, D-valine-d8","SAMPLE_INJECTION":"10 uL"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","ANALYSIS_PROTOCOL_FILE":"De_Paepe_et_al_2018.pdf"},

"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","MS_RESULTS_FILE":"ST002945_AN004830_Results.txt UNITS:a.u. Has m/z:Neutral masses Has RT:Yes RT units:Minutes"}

}