#METABOLOMICS WORKBENCH EllenDePaepe_20230705_063439 DATATRACK_ID:4141 STUDY_ID:ST002985 ANALYSIS_ID:AN004905 PROJECT_ID:PR001831 VERSION 1 CREATED_ON November 27, 2023, 12:02 pm #PROJECT PR:PROJECT_TITLE In vitro digestions of commercial cow's milk formula using fecal samples of PR:PROJECT_TITLE healthy children (n=2), children with IgE-mediated cow's milk allergy (n=2) and PR:PROJECT_TITLE children who used to have cow's milk allergy, but grew out of it (resolution; PR:PROJECT_TITLE n=2). PR:PROJECT_TYPE (un)targeted MS PR:PROJECT_SUMMARY Background: IgE-mediated cow’s milk allergy (IgE-CMA) is one of the first PR:PROJECT_SUMMARY allergies to arise in early childhood and may result from exposure to various PR:PROJECT_SUMMARY milk allergens, of which β-lactoglobulin (BLG) and casein are the most PR:PROJECT_SUMMARY important. Understanding the underlying mechanisms behind IgE-CMA is imperative PR:PROJECT_SUMMARY for the discovery of novel biomarkers and the design of innovative treatment and PR:PROJECT_SUMMARY prevention strategies. Methods: We report a longitudinal in vivo murine model, PR:PROJECT_SUMMARY in which 2 mice strains (BALB/c and C57Bl/6) were sensitized to BLG using either PR:PROJECT_SUMMARY cholera toxin or an oil emulsion (n=6 per group). After sensitization, mice were PR:PROJECT_SUMMARY challenged orally, their clinical signs monitored, antibody (IgE and IgG1) and PR:PROJECT_SUMMARY cytokine levels (IL-4 and IFN-γ) measured, and fecal samples subjected to PR:PROJECT_SUMMARY metabolomics. The results of the murine models were further supported by fecal PR:PROJECT_SUMMARY microbiome-metabolome data from our population of IgE-CMA (n=24) and healthy PR:PROJECT_SUMMARY (n=23) children (Trial: NCT04249973), on which polar metabolomics, lipidomics PR:PROJECT_SUMMARY and 16S rRNA metasequencing were performed. In vitro gastrointestinal digestions PR:PROJECT_SUMMARY and multi-omics corroborated the microbial origin of proposed metabolic changes. PR:PROJECT_SUMMARY Results: During sensitization, we observed multiple microbially derived PR:PROJECT_SUMMARY metabolic alterations, most importantly bile acid, energy and tryptophan PR:PROJECT_SUMMARY metabolites, that preceded allergic inflammation. The latter was reflected in a PR:PROJECT_SUMMARY disturbed sphingolipid metabolism. We confirmed microbial dysbiosis, and its PR:PROJECT_SUMMARY causal effect on metabolic alterations in our patient cohort, which was PR:PROJECT_SUMMARY accompanied by metabolic signatures of low-grade inflammation. Conclusion: Our PR:PROJECT_SUMMARY results indicate that gut dysbiosis precedes allergic inflammation and nurtures PR:PROJECT_SUMMARY a chronic low-grade inflammation in children on elimination diets, opening PR:PROJECT_SUMMARY important new opportunities for future prevention and treatment strategies. PR:INSTITUTE Ghent University PR:DEPARTMENT Translational Physiology, Infectiology and Public Health PR:LABORATORY Laboratory for Integrative Metabolomics PR:LAST_NAME De Paepe PR:FIRST_NAME Ellen PR:ADDRESS Salisburylaan 133, Merelbeke, Oost-Vlaanderen, 9820, Belgium PR:EMAIL Ellen.DePaepe@UGent.be PR:PHONE 0032479081098 PR:FUNDING_SOURCE Fonds Wetenschappelijk Onderzoek #STUDY ST:STUDY_TITLE Polar metabolomics of in vitro digestions of commercial cow's milk formula. ST:STUDY_TYPE (un)targeted MS ST:STUDY_SUMMARY This study is part of a multi-part study, including a. longitudinal polar fecal ST:STUDY_SUMMARY metabolomics of mice undergoing sensitization to beta-lactoglobulin b. polar ST:STUDY_SUMMARY fecal metabolomics of a patient cohort c. fecal lipidomics of a patient cohort ST:STUDY_SUMMARY d. polar urinary metabolomics of a patient cohort e. polar metabolomics of in ST:STUDY_SUMMARY vitro digestions. This specific part is part e. polar metabolomics of in vitro ST:STUDY_SUMMARY digestions ST:INSTITUTE Ghent University ST:DEPARTMENT Department of Translational Physiology, Infectiology and Public Health ST:LABORATORY Laboratory for Integrative Metabolomics ST:LAST_NAME De Paepe ST:FIRST_NAME Ellen ST:ADDRESS Salisburylaan 133, 9820 Merelbeke, Belgium ST:EMAIL Ellen.DePaepe@UGent.be ST:PHONE 0032479081098 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 81 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE < 5 years old SU:GENDER Male and female #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - 4Cy Group:IgE CMA | Milk powder:Nutrilon Pepti | Incubation:T0 RAW_FILE_NAME=210105_se018; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 2Cz* Group:Resolution | Milk powder:Nutrilon Pepti | Incubation:T48 RAW_FILE_NAME=210105_se019; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 2Cw Group:Resolution | Milk powder:Nutrilon Pepti | Incubation:T0 RAW_FILE_NAME=210105_se020; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 6Aw* Group:Healthy | Milk powder:Nutrilon | Incubation:T48 RAW_FILE_NAME=210105_se021; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 1Az Group:IgE CMA | Milk powder:Nutrilon | Incubation:T0 RAW_FILE_NAME=210105_se023; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 2Cy Group:Resolution | Milk powder:Nutrilon Pepti | Incubation:T0 RAW_FILE_NAME=210105_se025; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 3Aw Group:Resolution | Milk powder:Nutrilon | Incubation:T0 RAW_FILE_NAME=210105_se026; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 3Az Group:Resolution | Milk powder:Nutrilon | Incubation:T0 RAW_FILE_NAME=210105_se027; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - iQC1 Group:QC | Milk powder:- | Incubation:- RAW_FILE_NAME=210105_se028; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - iQC2 Group:QC | Milk powder:- | Incubation:- RAW_FILE_NAME=210105_se029; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 2Cw* Group:Resolution | Milk powder:Nutrilon Pepti | Incubation:T48 RAW_FILE_NAME=210105_se031; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 6Cz Group:Healthy | Milk powder:Nutrilon Pepti | Incubation:T0 RAW_FILE_NAME=210105_se032; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 4Cy* Group:IgE CMA | Milk powder:Nutrilon Pepti | Incubation:T48 RAW_FILE_NAME=210105_se033; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 3Az* Group:Resolution | Milk powder:Nutrilon | Incubation:T48 RAW_FILE_NAME=210105_se034; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 6Cy Group:Healthy | Milk powder:Nutrilon Pepti | Incubation:T0 RAW_FILE_NAME=210105_se034; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 2Aw Group:Resolution | Milk powder:Nutrilon | Incubation:T0 RAW_FILE_NAME=210105_se036; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 3Cw Group:Resolution | Milk powder:Nutrilon Pepti | Incubation:T0 RAW_FILE_NAME=210105_se037; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 2Az* Group:Resolution | Milk powder:Nutrilon | Incubation:T48 RAW_FILE_NAME=210105_se038; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 1Az* Group:IgE CMA | Milk powder:Nutrilon | Incubation:T48 RAW_FILE_NAME=210105_se039; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 3Aw* Group:Resolution | Milk powder:Nutrilon | Incubation:T48 RAW_FILE_NAME=210105_se040; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - iQC3 Group:QC | Milk powder:- | Incubation:- RAW_FILE_NAME=210105_se041; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - iQC4 Group:QC | Milk powder:- | Incubation:- RAW_FILE_NAME=210105_se042; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 5Cz Group:Healthy | Milk powder:Nutrilon Pepti | Incubation:T0 RAW_FILE_NAME=210105_se044; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 4Aw* Group:IgE CMA | Milk powder:Nutrilon | Incubation:T48 RAW_FILE_NAME=210105_se046; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 4Cz Group:IgE CMA | Milk powder:Nutrilon Pepti | Incubation:T0 RAW_FILE_NAME=210105_se049; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 6Az* Group:Healthy | Milk powder:Nutrilon | Incubation:T48 RAW_FILE_NAME=210105_se050; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 5Ay Group:Healthy | Milk powder:Nutrilon | Incubation:T0 RAW_FILE_NAME=210105_se051; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 1Cw Group:IgE CMA | Milk powder:Nutrilon Pepti | Incubation:T0 RAW_FILE_NAME=210105_se053; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - iQC5 Group:QC | Milk powder:- | Incubation:- RAW_FILE_NAME=210105_se054; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - iQC6 Group:QC | Milk powder:- | Incubation:- RAW_FILE_NAME=210105_se055; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 5Az* Group:Healthy | Milk powder:Nutrilon | Incubation:T48 RAW_FILE_NAME=210105_se057; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 2Cz Group:Resolution | Milk powder:Nutrilon Pepti | Incubation:T0 RAW_FILE_NAME=210105_se059; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 6Aw Group:Healthy | Milk powder:Nutrilon | Incubation:T0 RAW_FILE_NAME=210105_se060; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 3Ax* Group:Resolution | Milk powder:Nutrilon | Incubation:T48 RAW_FILE_NAME=210105_se062; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 5Aw Group:Healthy | Milk powder:Nutrilon | Incubation:T0 RAW_FILE_NAME=210105_se063; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 1Aw Group:IgE CMA | Milk powder:Nutrilon | Incubation:T0 RAW_FILE_NAME=210105_se064; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 4Az* Group:IgE CMA | Milk powder:Nutrilon | Incubation:T0 RAW_FILE_NAME=210105_se065; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 1Ay* Group:IgE CMA | Milk powder:Nutrilon | Incubation:T48 RAW_FILE_NAME=210105_se066; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - iQC7 Group:QC | Milk powder:- | Incubation:- RAW_FILE_NAME=210105_se067; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - iQC8 Group:QC | Milk powder:- | Incubation:- RAW_FILE_NAME=210105_se068; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 2Ax* Group:Resolution | Milk powder:Nutrilon | Incubation:T48 RAW_FILE_NAME=210105_se070; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 2Cx Group:Resolution | Milk powder:Nutrilon Pepti | Incubation:T0 RAW_FILE_NAME=210105_se073; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 6Ay Group:Healthy | Milk powder:Nutrilon | Incubation:T0 RAW_FILE_NAME=210105_se075; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 6Cx Group:Healthy | Milk powder:Nutrilon Pepti | Incubation:T0 RAW_FILE_NAME=210105_se078; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 5Ay* Group:Healthy | Milk powder:Nutrilon | Incubation:T48 RAW_FILE_NAME=210105_se079; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - iQC9 Group:QC | Milk powder:- | Incubation:- RAW_FILE_NAME=210105_se080; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - iQC10 Group:QC | Milk powder:- | Incubation:- RAW_FILE_NAME=210105_se081; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 4Ax* Group:IgE CMA | Milk powder:Nutrilon | Incubation:T48 RAW_FILE_NAME=210105_se083; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 5Cx* Group:Healthy | Milk powder:Nutrilon Pepti | Incubation:T48 RAW_FILE_NAME=210105_se084; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 4Cx Group:IgE CMA | Milk powder:Nutrilon Pepti | Incubation:T0 RAW_FILE_NAME=210105_se085; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 5Ax Group:Healthy | Milk powder:Nutrilon | Incubation:T0 RAW_FILE_NAME=210105_se087; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 1Cx Group:IgE CMA | Milk powder:Nutrilon Pepti | Incubation:T0 RAW_FILE_NAME=210105_se089; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 3Cz Group:Resolution | Milk powder:Nutrilon Pepti | Incubation:T0 RAW_FILE_NAME=210105_se090; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 2Ax Group:Resolution | Milk powder:Nutrilon | Incubation:T0 RAW_FILE_NAME=210105_se091; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - iQC11 Group:QC | Milk powder:- | Incubation:- RAW_FILE_NAME=210105_se093; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - iQC12 Group:QC | Milk powder:- | Incubation:- RAW_FILE_NAME=210105_se094; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 4Cx* Group:IgE CMA | Milk powder:Nutrilon Pepti | Incubation:T48 RAW_FILE_NAME=210105_se096; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 2Ay* Group:Resolution | Milk powder:Nutrilon | Incubation:T48 RAW_FILE_NAME=210105_se099; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 5Ax* Group:Healthy | Milk powder:Nutrilon | Incubation:T48 RAW_FILE_NAME=210105_se104; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 6Cx* Group:Healthy | Milk powder:Nutrilon Pepti | Incubation:T48 RAW_FILE_NAME=210105_se105; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - iQC13 Group:QC | Milk powder:- | Incubation:- RAW_FILE_NAME=210105_se106; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - iQC14 Group:QC | Milk powder:- | Incubation:- RAW_FILE_NAME=210105_se107; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 2Aw* Group:Resolution | Milk powder:Nutrilon | Incubation:T48 RAW_FILE_NAME=210105_se109; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 3Cy* Group:Resolution | Milk powder:Nutrilon Pepti | Incubation:T48 RAW_FILE_NAME=210105_se110; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 1Cy* Group:IgE CMA | Milk powder:Nutrilon Pepti | Incubation:T48 RAW_FILE_NAME=210105_se114; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 1Ax Group:IgE CMA | Milk powder:Nutrilon | Incubation:T0 RAW_FILE_NAME=210105_se115; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 1Ay Group:IgE CMA | Milk powder:Nutrilon | Incubation:T0 RAW_FILE_NAME=210105_se116; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 6Ay* Group:Healthy | Milk powder:Nutrilon | Incubation:T48 RAW_FILE_NAME=210105_se118; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - iQC15 Group:QC | Milk powder:- | Incubation:- RAW_FILE_NAME=210105_se119; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - iQC16 Group:QC | Milk powder:- | Incubation:- RAW_FILE_NAME=210105_se120; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 6Cw* Group:Healthy | Milk powder:Nutrilon Pepti | Incubation:T48 RAW_FILE_NAME=210105_se122; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 1Cz* Group:IgE CMA | Milk powder:Nutrilon Pepti | Incubation:T48 RAW_FILE_NAME=210105_se123; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 2Cx* Group:Resolution | Milk powder:Nutrilon Pepti | Incubation:T48 RAW_FILE_NAME=210105_se124; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 1Cx* Group:IgE CMA | Milk powder:Nutrilon Pepti | Incubation:T48 RAW_FILE_NAME=210105_se126; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 1Ax* Group:IgE CMA | Milk powder:Nutrilon | Incubation:T48 RAW_FILE_NAME=210105_se127; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 4Cz* Group:IgE CMA | Milk powder:Nutrilon Pepti | Incubation:T48 RAW_FILE_NAME=210105_se129; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 6Ax Group:Healthy | Milk powder:Nutrilon | Incubation:T0 RAW_FILE_NAME=210105_se130; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 4Ay Group:IgE CMA | Milk powder:Nutrilon | Incubation:T0 RAW_FILE_NAME=210105_se131; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - iQC17 Group:QC | Milk powder:- | Incubation:- RAW_FILE_NAME=210105_se132; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - iQC18 Group:QC | Milk powder:- | Incubation:- RAW_FILE_NAME=210105_se133; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 6Ax* Group:Healthy | Milk powder:Nutrilon | Incubation:T0 RAW_FILE_NAME=210105_se135; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 6Cz* Group:Healthy | Milk powder:Nutrilon Pepti | Incubation:T48 RAW_FILE_NAME=210105_se136; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 5Cw Group:Healthy | Milk powder:Nutrilon Pepti | Incubation:T0 RAW_FILE_NAME=210105_se137; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 1Cy Group:IgE CMA | Milk powder:Nutrilon Pepti | Incubation:T0 RAW_FILE_NAME=210105_se138; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 3Ax Group:Resolution | Milk powder:Nutrilon | Incubation:T0 RAW_FILE_NAME=210105_se139; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 3Cz* Group:Resolution | Milk powder:Nutrilon Pepti | Incubation:T48 RAW_FILE_NAME=210105_se140; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 4Ay* Group:IgE CMA | Milk powder:Nutrilon | Incubation:T48 RAW_FILE_NAME=210105_se141; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - iQC19 Group:QC | Milk powder:- | Incubation:- RAW_FILE_NAME=210105_se145; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - iQC20 Group:QC | Milk powder:- | Incubation:- RAW_FILE_NAME=210105_se146; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 2Az Group:Resolution | Milk powder:Nutrilon | Incubation:T0 RAW_FILE_NAME=210105_se148; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 5Cz* Group:Healthy | Milk powder:Nutrilon Pepti | Incubation:T48 RAW_FILE_NAME=210105_se151; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 4Cw Group:IgE CMA | Milk powder:Nutrilon Pepti | Incubation:T0 RAW_FILE_NAME=210105_se155; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 1Cz Group:IgE CMA | Milk powder:Nutrilon Pepti | Incubation:T0 RAW_FILE_NAME=210105_se158; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - iQC21 Group:QC | Milk powder:- | Incubation:- RAW_FILE_NAME=210105_se159; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - iQC22 Group:QC | Milk powder:- | Incubation:- RAW_FILE_NAME=210105_se160; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 4Ax Group:IgE CMA | Milk powder:Nutrilon | Incubation:T0 RAW_FILE_NAME=210105_se162; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 4Aw Group:IgE CMA | Milk powder:Nutrilon | Incubation:T0 RAW_FILE_NAME=210105_se163; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 4Az Group:IgE CMA | Milk powder:Nutrilon | Incubation:T0 RAW_FILE_NAME=210105_se165; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 3Ay* Group:Resolution | Milk powder:Nutrilon Pepti | Incubation:T48 RAW_FILE_NAME=210105_se167; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 5Az Group:Healthy | Milk powder:Nutrilon | Incubation:T0 RAW_FILE_NAME=210105_se168; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 4Cw* Group:IgE CMA | Milk powder:Nutrilon Pepti | Incubation:T48 RAW_FILE_NAME=210105_se169; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 3Ay Group:Resolution | Milk powder:Nutrilon | Incubation:T0 RAW_FILE_NAME=210105_se170; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 3Cy Group:Resolution | Milk powder:Nutrilon Pepti | Incubation:T0 RAW_FILE_NAME=210105_se171; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 6Cy* Group:Healthy | Milk powder:Nutrilon Pepti | Incubation:T48 RAW_FILE_NAME=210105_se172; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - iQC23 Group:QC | Milk powder:- | Incubation:- RAW_FILE_NAME=210105_se173; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - iQC24 Group:QC | Milk powder:- | Incubation:- RAW_FILE_NAME=210105_se174; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 5Cx Group:Healthy | Milk powder:Nutrilon Pepti | Incubation:T0 RAW_FILE_NAME=210105_se177; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 5Cy Group:Healthy | Milk powder:Nutrilon Pepti | Incubation:T0 RAW_FILE_NAME=210105_se180; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 5Cy* Group:Healthy | Milk powder:Nutrilon Pepti | Incubation:T48 RAW_FILE_NAME=210105_se181; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 1Cw* Group:IgE CMA | Milk powder:Nutrilon Pepti | Incubation:T48 RAW_FILE_NAME=210105_se182; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 2Cy* Group:Resolution | Milk powder:Nutrilon Pepti | Incubation:T48 RAW_FILE_NAME=210105_se183; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 3Cx Group:Resolution | Milk powder:Nutrilon Pepti | Incubation:T0 RAW_FILE_NAME=210105_se184; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 1Aw* Group:IgE CMA | Milk powder:Nutrilon | Incubation:T48 RAW_FILE_NAME=210105_se186; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - iQC25 Group:QC | Milk powder:- | Incubation:- RAW_FILE_NAME=210105_se187; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - iQC26 Group:QC | Milk powder:- | Incubation:- RAW_FILE_NAME=210105_se188; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 2Ay Group:Resolution | Milk powder:Nutrilon | Incubation:T0 RAW_FILE_NAME=210105_se191; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 6Az Group:Healthy | Milk powder:Nutrilon | Incubation:T0 RAW_FILE_NAME=210105_se192; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 5Aw* Group:Healthy | Milk powder:Nutrilon | Incubation:T48 RAW_FILE_NAME=210105_se193; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 5Cw* Group:Healthy | Milk powder:Nutrilon Pepti | Incubation:T48 RAW_FILE_NAME=210105_se196; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 3Cx* Group:Resolution | Milk powder:Nutrilon Pepti | Incubation:T48 RAW_FILE_NAME=210105_se197; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 6Cw Group:Healthy | Milk powder:Nutrilon Pepti | Incubation:T0 RAW_FILE_NAME=210105_se198; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - 3Cw* Group:Resolution | Milk powder:Nutrilon Pepti | Incubation:T48 RAW_FILE_NAME=210105_se200; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - iQC27 Group:QC | Milk powder:- | Incubation:- RAW_FILE_NAME=210105_se201; Analysis type=Polar metabolomics in vitro SUBJECT_SAMPLE_FACTORS - iQC28 Group:QC | Milk powder:- | Incubation:- RAW_FILE_NAME=210105_se202; Analysis type=Polar metabolomics in vitro #COLLECTION CO:COLLECTION_SUMMARY In vitro simulation of the gastrointestinal digestion consisted of enzymatic CO:COLLECTION_SUMMARY digestion (mouth, stomach, and duodenum) followed by colonic fermentation. ). CO:COLLECTION_SUMMARY Samples were taken immediately following the addition of SHIME (Simulator of the CO:COLLECTION_SUMMARY Human Intestinal Microbial Ecosystem) medium and fecal inoculum in Brain Heart CO:COLLECTION_SUMMARY Infusion (BHI) medium (duodenal samples, T0) and after colonic digestion (T48). CO:SAMPLE_TYPE Digestive fluid CO:COLLECTION_METHOD Spontaneous defecation CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Two different CMP powder formulations were used, i.e., Nutrilon 1 and Nutrilon TR:TREATMENT_SUMMARY Pepti 1 (Nutricia, Amsterdam, The Netherlands). Feces were obtained from 6 TR:TREATMENT_SUMMARY children within the original cohort (<2 years old; 50% girls), without a history TR:TREATMENT_SUMMARY of antibiotic treatment 6 months prior to donation. Among the 6 participants, 2 TR:TREATMENT_SUMMARY children suffered from IgE-CMA, and 2 were designated as healthy controls. In TR:TREATMENT_SUMMARY vitro simulation of the gastrointestinal digestion consisted of enzymatic TR:TREATMENT_SUMMARY digestion (mouth, stomach, and duodenum) followed by colonic fermentation. TR:TREATMENT_COMPOUND Nutrilon 1 and Nutrilon Pepti 1 TR:TREATMENT_DOSE 920 mg TR:TREATMENT_DOSEDURATION 1 #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Internal standard (75 uL of D-valine-d8 and L-alanine-d3 (100 ng/uL) was added SP:SAMPLEPREP_SUMMARY to 1.5 mL of digestion fluid, which was then centrifuged (13,300 x g, 5 min). SP:SAMPLEPREP_SUMMARY The supernatant was filtered through a polyvinylidene fluoride membrane (0.22 μ SP:SAMPLEPREP_SUMMARY m, 33 mm ∅, Millex, USA). The filtrate was then diluted (1/5) with UP water SP:SAMPLEPREP_SUMMARY and transferred to a LC-MS vial. An aliquot of 10 μL of sample was injected SP:SAMPLEPREP_SUMMARY into the chromatographic system SP:PROCESSING_STORAGE_CONDITIONS -80℃ SP:SAMPLE_SPIKING Internal standard #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME Waters ACQUITY UPLC HSS T3 (150 x 2.1mm,1.8um) CH:SOLVENT_A 0.1% formic acid in ultrapure water CH:SOLVENT_B 0.1% formic acid in acetonitrile CH:FLOW_GRADIENT A gradient profile with following proportions (v/v) of solvent A was applied: CH:FLOW_GRADIENT 0-1.5 min at 98%, 1.5-7.0 min from 98% to 75%, 7.0-8.0 min from 75% to 40%, CH:FLOW_GRADIENT 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%, CH:FLOW_GRADIENT followed by 4.0 min of re-equilibration. CH:FLOW_RATE 0.4 mL/min CH:COLUMN_TEMPERATURE 45 CH:INTERNAL_STANDARD L-alanine-d3, D-valine-d8 CH:SAMPLE_INJECTION 10 uL #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS MS acquisition: Xcalibur Targeted data processing: Xcalibur Untargeted data MS:MS_COMMENTS acquisition: Compound Discoverer, R studio Ion mode is unspecified as analysis MS:MS_COMMENTS is performed in polarity switching mode, thereby generating data for both MS:MS_COMMENTS positive and negative ionization at the same time. MS:MS_RESULTS_FILE ST002985_AN004905_Results.txt UNITS:a.u. Has m/z:Neutral masses Has RT:Yes RT units:Minutes #END