#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