#METABOLOMICS WORKBENCH EllenDePaepe_20230707_001530 DATATRACK_ID:4148 STUDY_ID:ST002988 ANALYSIS_ID:AN004908 PROJECT_ID:PR001831
VERSION             	1
CREATED_ON             	November 28, 2023, 3:29 pm
#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_TITLE                 	polar metabolomics urine children
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 urinary metabolomics of a patient cohort
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 d. polar urinary 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: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	Patient ID=1; RAW_FILE_NAME=210531se085; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	2	IgE CMA:1 | IgE other:0 | non-IgE CMA:0 | Healthy:0	Patient ID=2; RAW_FILE_NAME=210531se116; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	3	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1	Patient ID=3; RAW_FILE_NAME=210531se115; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	4	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1	Patient ID=4; RAW_FILE_NAME=210531se037; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	5	IgE CMA:0 | IgE other:1 | non-IgE CMA:0 | Healthy:0	Patient ID=5; RAW_FILE_NAME=210531se098; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	6	IgE CMA:0 | IgE other:1 | non-IgE CMA:1 | Healthy:0	Patient ID=6; RAW_FILE_NAME=210531se055; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	7	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0	Patient ID=7; RAW_FILE_NAME=210531se041; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	8	IgE CMA:0 | IgE other:1 | non-IgE CMA:0 | Healthy:0	Patient ID=8; RAW_FILE_NAME=210531se051; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	10	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0	Patient ID=10; RAW_FILE_NAME=210531se079; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	12	IgE CMA:0 | IgE other:1 | non-IgE CMA:0 | Healthy:0	Patient ID=12; RAW_FILE_NAME=210531se083; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	14	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0	Patient ID=14; RAW_FILE_NAME=210531se105; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	16	IgE CMA:1 | IgE other:1 | non-IgE CMA:0 | Healthy:0	Patient ID=16; RAW_FILE_NAME=210531se025; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	18	IgE CMA:0 | IgE other:1 | non-IgE CMA:1 | Healthy:0	Patient ID=18; RAW_FILE_NAME=210531se024; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	20	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0	Patient ID=20; RAW_FILE_NAME=210531se038; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	21	IgE CMA:1 | IgE other:1 | non-IgE CMA:0 | Healthy:0	Patient ID=21; RAW_FILE_NAME=210531se029; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	22	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1	Patient ID=22; RAW_FILE_NAME=210531se092; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	24	IgE CMA:1 | IgE other:0 | non-IgE CMA:0 | Healthy:0	Patient ID=24; RAW_FILE_NAME=210531se057; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	25	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0	Patient ID=25; RAW_FILE_NAME=210531se072; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	26	IgE CMA:1 | IgE other:0 | non-IgE CMA:0 | Healthy:0	Patient ID=26; RAW_FILE_NAME=210531se077; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	27	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1	Patient ID=27; RAW_FILE_NAME=210531se071; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	28	IgE CMA:1 | IgE other:1 | non-IgE CMA:0 | Healthy:0	Patient ID=28; RAW_FILE_NAME=210531se033; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	29	IgE CMA:1 | IgE other:0 | non-IgE CMA:0 | Healthy:0	Patient ID=29; RAW_FILE_NAME=210531se069; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	30	IgE CMA:1 | IgE other:0 | non-IgE CMA:0 | Healthy:0	Patient ID=30; RAW_FILE_NAME=210531se043; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	31	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0	Patient ID=31; RAW_FILE_NAME=210531se066; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	32	IgE CMA:0 | IgE other:1 | non-IgE CMA:0 | Healthy:0	Patient ID=32; RAW_FILE_NAME=210531se089; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	34	IgE CMA:0 | IgE other:1 | non-IgE CMA:1 | Healthy:0	Patient ID=34; RAW_FILE_NAME=210531se054; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	35	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0	Patient ID=35; RAW_FILE_NAME=210531se108; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	36	IgE CMA:1 | IgE other:0 | non-IgE CMA:0 | Healthy:0	Patient ID=36; RAW_FILE_NAME=210531se106; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	37	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0	Patient ID=37; RAW_FILE_NAME=210531se110; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	39	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0	Patient ID=39; RAW_FILE_NAME=210531se031; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	40	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1	Patient ID=40; RAW_FILE_NAME=210531se076; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	41	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0	Patient ID=41; RAW_FILE_NAME=210531se096; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	42	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0	Patient ID=42; RAW_FILE_NAME=210531se064; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	43	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1	Patient ID=43; RAW_FILE_NAME=210531se097; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	44	IgE CMA:0 | IgE other:1 | non-IgE CMA:0 | Healthy:0	Patient ID=44; RAW_FILE_NAME=210531se059; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	45	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1	Patient ID=45; RAW_FILE_NAME=210531se052; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	49	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1	Patient ID=49; RAW_FILE_NAME=210531se063; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	51	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1	Patient ID=51; RAW_FILE_NAME=210531se107; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	52	IgE CMA:0 | IgE other:1 | non-IgE CMA:0 | Healthy:0	Patient ID=52; RAW_FILE_NAME=210531se044; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	53	IgE CMA:1 | IgE other:0 | non-IgE CMA:0 | Healthy:0	Patient ID=53; RAW_FILE_NAME=210531se028; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	54	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1	Patient ID=54; RAW_FILE_NAME=210531se091; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	57	IgE CMA:1 | IgE other:0 | non-IgE CMA:0 | Healthy:0	Patient ID=57; RAW_FILE_NAME=210531se050; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	58	IgE CMA:0 | IgE other:1 | non-IgE CMA:0 | Healthy:0	Patient ID=58; RAW_FILE_NAME=210531se045; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	59	IgE CMA:1 | IgE other:1 | non-IgE CMA:0 | Healthy:0	Patient ID=59; RAW_FILE_NAME=210531se056; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	60	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1	Patient ID=60; RAW_FILE_NAME=210531se084; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	64	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0	Patient ID=64; RAW_FILE_NAME=210531se103; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	65	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1	Patient ID=65; RAW_FILE_NAME=210531se082; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	68	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1	Patient ID=68; RAW_FILE_NAME=210531se094; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	70	IgE CMA:0 | IgE other:1 | non-IgE CMA:0 | Healthy:0	Patient ID=70; RAW_FILE_NAME=210531se032; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	73	IgE CMA:0 | IgE other:1 | non-IgE CMA:0 | Healthy:0	Patient ID=73; RAW_FILE_NAME=210531se030; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	78	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0	Patient ID=78; RAW_FILE_NAME=210531se095; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	79	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0	Patient ID=79; RAW_FILE_NAME=210531se081; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	80	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0	Patient ID=80; RAW_FILE_NAME=210531se104; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	81	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1	Patient ID=81; RAW_FILE_NAME=210531se039; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	84	IgE CMA:1 | IgE other:0 | non-IgE CMA:0 | Healthy:0	Patient ID=84; RAW_FILE_NAME=210531se068; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	85	IgE CMA:1 | IgE other:0 | non-IgE CMA:0 | Healthy:0	Patient ID=85; RAW_FILE_NAME=210531se117; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	86	IgE CMA:1 | IgE other:0 | non-IgE CMA:0 | Healthy:0	Patient ID=86; RAW_FILE_NAME=210531se027; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	92	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0	Patient ID=92; RAW_FILE_NAME=210531se046; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	95	IgE CMA:1 | IgE other:1 | non-IgE CMA:0 | Healthy:0	Patient ID=95; RAW_FILE_NAME=210531se058; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	96	IgE CMA:0 | IgE other:1 | non-IgE CMA:0 | Healthy:0	Patient ID=96; RAW_FILE_NAME=210531se118; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	97	IgE CMA:0 | IgE other:2 | non-IgE CMA:0 | Healthy:0	Patient ID=97; RAW_FILE_NAME=210531se090; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	99	IgE CMA:0 | IgE other:2 | non-IgE CMA:0 | Healthy:0	Patient ID=99; RAW_FILE_NAME=210531se042; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	104	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1	Patient ID=104; RAW_FILE_NAME=210531se080; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	108	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1	Patient ID=108; RAW_FILE_NAME=210531se078; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	109	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1	Patient ID=109; RAW_FILE_NAME=210531se109; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	112	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1	Patient ID=112; RAW_FILE_NAME=210531se111; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	113	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1	Patient ID=113; RAW_FILE_NAME=210531se067; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	115	IgE CMA:0 | IgE other:1 | non-IgE CMA:0 | Healthy:0	Patient ID=115; RAW_FILE_NAME=210531se026; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	116	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1	Patient ID=116; RAW_FILE_NAME=210531se065; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	123	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0	Patient ID=123; RAW_FILE_NAME=210531se040; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	127	IgE CMA:0 | IgE other:0 | non-IgE CMA:1 | Healthy:0	Patient ID=127; RAW_FILE_NAME=210531se053; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	128	IgE CMA:1 | IgE other:0 | non-IgE CMA:0 | Healthy:0	Patient ID=128; RAW_FILE_NAME=210531se102; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	130	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:1	Patient ID=130; RAW_FILE_NAME=210531se093; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	136	IgE CMA:1 | IgE other:0 | non-IgE CMA:0 | Healthy:0	Patient ID=136; RAW_FILE_NAME=210531se070; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	iQC1	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0	Patient ID=10iQC; RAW_FILE_NAME=210531se034; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	iQC10	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0	Patient ID=11iQC; RAW_FILE_NAME=210531se087; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	iQC11	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0	Patient ID=12iQC; RAW_FILE_NAME=210531se099; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	iQC12	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0	Patient ID=13iQC; RAW_FILE_NAME=210531se100; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	iQC13	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0	Patient ID=14iQC; RAW_FILE_NAME=210531se112; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	iQC14	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0	Patient ID=15iQC; RAW_FILE_NAME=210531se113; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	iQC15	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0	Patient ID=16iQC; RAW_FILE_NAME=210531se119; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	iQC16	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0	Patient ID=1iQC; RAW_FILE_NAME=210531se120; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	iQC2	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0	Patient ID=2iQC; RAW_FILE_NAME=210531se035; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	iQC3	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0	Patient ID=3iQC; RAW_FILE_NAME=210531se047; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	iQC4	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0	Patient ID=4iQC; RAW_FILE_NAME=210531se048; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	iQC5	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0	Patient ID=5iQC; RAW_FILE_NAME=210531se060; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	iQC6	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0	Patient ID=6iQC; RAW_FILE_NAME=210531se061; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	iQC7	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0	Patient ID=7iQC; RAW_FILE_NAME=210531se073; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	iQC8	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0	Patient ID=8iQC; RAW_FILE_NAME=210531se074; Analysis type=Polar metabolomics urine
SUBJECT_SAMPLE_FACTORS           	-	iQC9	IgE CMA:0 | IgE other:0 | non-IgE CMA:0 | Healthy:0	Patient ID=9iQC; RAW_FILE_NAME=210531se086; Analysis type=Polar metabolomics urine
#COLLECTION
CO:COLLECTION_SUMMARY            	Urine samples were collected using The Newcastle Urine Collector (SteriSets
CO:COLLECTION_SUMMARY            	Medical Products, Guilhufe, Portugal) or directly in a plastic container.
CO:COLLECTION_SUMMARY            	Samples were stored at -20 °C until pick-up (< 1 week). Following cooled
CO:COLLECTION_SUMMARY            	transport (dry ice or icepacks). Urine samples were thawed and aliquoted upon
CO:COLLECTION_SUMMARY            	arrival and stored at -80 °C awaiting analysis.
CO:SAMPLE_TYPE                   	Urine
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            	Extraction of the urinary metabolome was initiated by pipetting 300 mL urine
SP:SAMPLEPREP_SUMMARY            	into a 1.5-mL Eppendorf tube, after which 30 mL of ISTD mixture (100 ng mL&1
SP:SAMPLEPREP_SUMMARY            	D-valine-d8 and of L-alanine-d3) was added. Following this, the sample was
SP:SAMPLEPREP_SUMMARY            	centrifuged for 8 min (1 000 x g, 4 %C). Next, 100 mL supernatant was collected
SP:SAMPLEPREP_SUMMARY            	and diluted (1:10) with ultrapure water, after which the resulting extract was
SP:SAMPLEPREP_SUMMARY            	transferred to a glass HPLC-vial.
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                 	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               	ST002988_AN004908_Results.txt	UNITS:a.u.	Has m/z:Neutral masses	Has RT:Yes	RT units:Minutes
#END