#METABOLOMICS WORKBENCH EllenDePaepe_20230706_020333 DATATRACK_ID:4144 STUDY_ID:ST002945 ANALYSIS_ID:AN004830 PROJECT_ID:PR001831
VERSION             	1
CREATED_ON             	August 8, 2023, 7:01 am
#PROJECT
PR:PROJECT_TITLE                 	Integrated gut metabolome and microbiome fingerprinting reveals that dysbiosis
PR:PROJECT_TITLE                 	precedes allergic inflammation in IgE-mediated pediatric cow’s milk allergy
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 fecal metabolomics of a patient cohort
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 b. polar fecal metabolomics of a
ST:STUDY_SUMMARY                 	patient cohort
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:STUDY_TYPE                    	(un)targeted MS
ST:PHONE                         	0032479081098
#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           	-	1	IgE CMA:0 | IgE other:1 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se055; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	2	IgE CMA:1 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:1	RAW_FILE_NAME=210601_se054; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	3	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1 | Anaphylaxis:0	RAW_FILE_NAME=210601_se016; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	4	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1 | Anaphylaxis:0	RAW_FILE_NAME=210601_se085; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	5	IgE CMA:0 | IgE other:1 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se051; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	6	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se032; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	7	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se041; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	8	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se045; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	9	IgE CMA:1 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se044; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	10	IgE CMA:0 | IgE other:1 | non-IgE CMA:1 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se112; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	12	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:1	RAW_FILE_NAME=210601_se063; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	14	IgE CMA:0 | IgE other:1 | non-IgE CMA:1 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se052; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	16	IgE CMA:1 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:1	RAW_FILE_NAME=210601_se067; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	18	IgE CMA:1 | IgE other:0 | non-IgE CMA:1 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se017; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	20	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se042; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	21	IgE CMA:1 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:1	RAW_FILE_NAME=210601_se072; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	22	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1 | Anaphylaxis:0	RAW_FILE_NAME=210601_se065; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	24	IgE CMA:1 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se059; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	25	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se090; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	26	IgE CMA:1 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se103; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	27	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1 | Anaphylaxis:0	RAW_FILE_NAME=210601_se109; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	28	IgE CMA:1 | IgE other:1 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se108; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	29	IgE CMA:1 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se038; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	30	IgE CMA:1 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se080; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	31	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1 | Anaphylaxis:0	RAW_FILE_NAME=210601_se027; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	32	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se106; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	34	IgE CMA:0 | IgE other:1 | non-IgE CMA:1 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se011; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	35	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se020; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	36	IgE CMA:1 | IgE other:0 | non-IgE CMA:1 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se012; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	37	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se091; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	38	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1 | Anaphylaxis:0	RAW_FILE_NAME=210601_se107; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	39	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se056; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	40	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1 | Anaphylaxis:0	RAW_FILE_NAME=210601_se110; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	41	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se025; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	42	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se058; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	43	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1 | Anaphylaxis:0	RAW_FILE_NAME=210601_se068; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	44	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:1	RAW_FILE_NAME=210601_se014; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	45	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1 | Anaphylaxis:0	RAW_FILE_NAME=210601_se082; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	49	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1 | Anaphylaxis:0	RAW_FILE_NAME=210601_se071; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	50	IgE CMA:1 | IgE other:1 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se031; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	51	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1 | Anaphylaxis:0	RAW_FILE_NAME=210601_se070; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	52	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:1	RAW_FILE_NAME=210601_se105; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	53	IgE CMA:1 | IgE other:1 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se102; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	54	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1 | Anaphylaxis:0	RAW_FILE_NAME=210601_se030; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	56	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1 | Anaphylaxis:0	RAW_FILE_NAME=210601_se069; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	57	IgE CMA:1 | IgE other:1 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se083; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	58	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se050; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	59	IgE CMA:1 | IgE other:1 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se039; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	60	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1 | Anaphylaxis:0	RAW_FILE_NAME=210601_se096; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	64	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se084; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	65	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1 | Anaphylaxis:0	RAW_FILE_NAME=210601_se018; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	68	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1 | Anaphylaxis:0	RAW_FILE_NAME=210601_se094; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	70	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se037; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	72	IgE CMA:1 | IgE other:1 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se076; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	73	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se026; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	78	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se028; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	79	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se019; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	80	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se057; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	81	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1 | Anaphylaxis:0	RAW_FILE_NAME=210601_se024; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	82	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se081; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	84	IgE CMA:1 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se046; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	85	IgE CMA:1 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se040; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	86	IgE CMA:1 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:1	RAW_FILE_NAME=210601_se043; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	91	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se053; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	92	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se078; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	95	IgE CMA:1 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se066; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	96	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se077; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	97	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:1	RAW_FILE_NAME=210601_se029; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	99	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se093; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	104	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1 | Anaphylaxis:0	RAW_FILE_NAME=210601_se015; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	108	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1 | Anaphylaxis:0	RAW_FILE_NAME=210601_se033; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	109	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1 | Anaphylaxis:0	RAW_FILE_NAME=210601_se095; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	112	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1 | Anaphylaxis:0	RAW_FILE_NAME=210601_se098; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	113	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1 | Anaphylaxis:0	RAW_FILE_NAME=210601_se097; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	115	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:1	RAW_FILE_NAME=210601_se064; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	116	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1 | Anaphylaxis:0	RAW_FILE_NAME=210601_se089; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	123	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se104; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	127	IgE CMA:1 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se079; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	128	IgE CMA:1 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se111; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	130	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1 | Anaphylaxis:0	RAW_FILE_NAME=210601_se092; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	136	IgE CMA:1 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se013; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	10iQC	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se074; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	11iQC	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se086; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	12iQC	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se087; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	13iQC	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se099; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	14iQC	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se100; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	15iQC	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se113; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	16iQC	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se114; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	1iQC	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se021; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	2iQC	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se022; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	3iQC	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se034; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	4iQC	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se035; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	5iQC	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se047; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	6iQC	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se048; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	7iQC	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se060; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	8iQC	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se061; Analysis type=Polar metabolomics feces
SUBJECT_SAMPLE_FACTORS           	-	9iQC	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0 | Anaphylaxis:0	RAW_FILE_NAME=210601_se073; Analysis type=Polar metabolomics feces
#COLLECTION
CO:COLLECTION_SUMMARY            	Fecal samples were collected through spontaneous defecation in the diaper or
CO:COLLECTION_SUMMARY            	using a Fecotainer® (AT Medical B.V., Enschede, The Netherlands). Samples were
CO:COLLECTION_SUMMARY            	stored at -20 °C until pick-up (< 1 week). Following cooled transport (dry ice
CO:COLLECTION_SUMMARY            	or icepacks), fecal samples were briefly stored at -80 °C, lyophilized, and
CO:COLLECTION_SUMMARY            	homogenized in preparation for more long-term storage at -80 °C.
CO:SAMPLE_TYPE                   	Feces
CO:COLLECTION_METHOD             	Spontaneous defecation
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment was applied, patients were divided into 4 different control groups:
TR:TREATMENT_SUMMARY             	- IgE-mediated cow's milk allergy - other functional gastrointestinal disorder -
TR:TREATMENT_SUMMARY             	IgE-mediated other food allergy - healthy brothers and sisters
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	To extract the polar fecal metabolome, 200 mg of lyophilized homogenized feces
SP:SAMPLEPREP_SUMMARY            	was dissolved in 4 mL of ultrapure water, after the addition of 100 mL ISTD
SP:SAMPLEPREP_SUMMARY            	mixture (25 ng mL&1 of Dvaline- d8 and L-alanine-d3). Subsequent to 30 s of
SP:SAMPLEPREP_SUMMARY            	thorough vortexing, 1 mL of an ice-cold methanol and ultrapure water (80:20, v/
SP:SAMPLEPREP_SUMMARY            	v) mixture was added. The supernatant of the solid-liquid extraction was
SP:SAMPLEPREP_SUMMARY            	collected after 1 min of vortexing and 10 min of rotation, followed by a 10-min
SP:SAMPLEPREP_SUMMARY            	centrifugation step (13 300 x g, at 4 %C). Next, the extract was passed over a
SP:SAMPLEPREP_SUMMARY            	polyamide filter (diameter of 25mm and pore size of 0.45 mm) (Machery-Nagel,
SP:SAMPLEPREP_SUMMARY            	Düren, Germany), diluted (1:3) with ultrapure water and transferred to a glass
SP:SAMPLEPREP_SUMMARY            	HPLCvial.
SP:SAMPLEPREP_PROTOCOL_ID        	De_Paepe_et_al_2018.pdf
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                     	100% water; 0.1% formic acid
CH:SOLVENT_B                     	100% acetonitrile; 0.1% formic acid
CH:FLOW_GRADIENT                 	A gradient profile with following proportions (v/v) of solvent A was applied:
CH:FLOW_GRADIENT                 	0e1.5 min at 98%, 1.5e7.0 min from 98% to 75%, 7.0e8.0 min from 75% to 40%,
CH:FLOW_GRADIENT                 	8.0e12.0 min from 40% to 5%, 12.0e14.0 min at 5%, 14.0e14.1 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:METHODS_FILENAME              	De_Paepe_et_al_2018.pdf
CH:INTERNAL_STANDARD             	L-alanine-d3, D-valine-d8
CH:SAMPLE_INJECTION              	10 uL
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	De_Paepe_et_al_2018.pdf
#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
MS:MS_RESULTS_FILE               	ST002945_AN004830_Results.txt	UNITS:a.u.	Has m/z:Neutral masses	Has RT:Yes	RT units:Minutes
#END