Summary of Study ST003709

This data is available at the NIH Common Fund's National Metabolomics Data Repository (NMDR) website, the Metabolomics Workbench, https://www.metabolomicsworkbench.org, where it has been assigned Project ID PR002287. The data can be accessed directly via it's Project DOI: 10.21228/M80Z5F This work is supported by NIH grant, U2C- DK119886.

See: https://www.metabolomicsworkbench.org/about/howtocite.php

This study contains a large results data set and is not available in the mwTab file. It is only available for download via FTP as data file(s) here.

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Study ID	ST003709
Study Title	Cross-sectional salivary metabolomics of the PANIC cohort (children 11-17 years)
Study Summary	This study is part of a multi-part study, including salivary metabolomics of 4 patient cohorts, both negative and positive ionization mode.
Institute	Ghent University
Last Name	callemeyn
First Name	emile
Address	Salisburylaan 133, 9820 Merelbeke, Belgium
Email	emile.callemeyn@ugent.be
Phone	0473271636
Submit Date	2025-01-27
Raw Data Available	Yes
Raw Data File Type(s)	mzXML
Analysis Type Detail	LC-MS
Release Date	2025-07-07
Release Version	1

Select appropriate tab below to view additional metadata details:

Project:

Project ID:	PR002287
Project DOI:	doi: 10.21228/M80Z5F
Project Title:	The childhood salivary metabolome reflects inter-individual variation in weight status, lifestyle, and mental wellbeing
Project Type:	(Un)targeted MS
Project Summary:	Saliva is an emerging biofluid in metabolomics as it provides a similar window into biological information as blood, while enabling repetitive and non-invasive sampling. Here, the salivary metabolome of 965 children (7-17y) from 2 European countries was comprehensively analyzed using ultra-high performance liquid chromatography coupled to high-resolution mass spectrometry providing >3,500 untargeted features and 188 consistently detected metabolites. Correlation analysis with anthropometric, mental wellbeing, lifestyle and dietary data revealed that weight status and age reflected the salivary metabolome best, with functional analysis demonstrating alterations in multiple pathways. These findings were replicated in 2 validation cohorts involving 471 children (8-18y) confirming previously reported blood biomarkers and new molecules. For example, acesulfame K, an artificial sweetener detected in all cohorts, increased with weight and mental distress, while correlating to specific food/beverage consumption. Our data offer a high-quality repository of the pediatric salivary metabolome for providing guidance in exploring its association with children's health.
Institute:	Ghent University
Department:	Department of Translational Physiology, Infectiology and Public Health
Laboratory:	Laboratory of Integrative Metabolomics
Last Name:	callemeyn
First Name:	emile
Address:	Salisburylaan 133, 9820, Merelbeke, Belgium
Email:	emile.callemeyn@ugent.be
Phone:	0032473271636
Funding Source:	Fonds Wetenschappelijk Onderzoek

Subject:

Subject ID:	SU004165
Subject Type:	Human
Subject Species:	Homo sapiens
Taxonomy ID:	9606
Gender:	Male and female

Factors:

Subject type: Human; Subject species: Homo sapiens (Factor headings shown in green)

mb_sample_id	local_sample_id	Sample source	Weight	stress
SA464118	220502s247_A279	saliva	Healthy weight	High stress
SA464119	220502s370_A434	saliva	Healthy weight	High stress
SA464120	220502s197_A219	saliva	Healthy weight	High stress
SA464121	220502s312_A364	saliva	Healthy weight	High stress
SA464122	220502s371_A436	saliva	Healthy weight	High stress
SA464123	220502s193_A215	saliva	Healthy weight	High stress
SA464124	220502s387_A451	saliva	Healthy weight	High stress
SA464125	220502s396_A459	saliva	Healthy weight	High stress
SA464126	220502s402_A465	saliva	Healthy weight	High stress
SA464127	220502s180_A200	saliva	Healthy weight	High stress
SA464128	220502s384_A447	saliva	Healthy weight	High stress
SA464129	220502s338_A397	saliva	Healthy weight	High stress
SA464130	220502s270_A307	saliva	Healthy weight	High stress
SA464131	220502s245_A276	saliva	Healthy weight	High stress
SA464132	220502s357_A423	saliva	Healthy weight	High stress
SA464133	220502s342_A400	saliva	Healthy weight	High stress
SA464134	220502s278_A320	saliva	Healthy weight	High stress
SA464135	220502s238_A268	saliva	Healthy weight	High stress
SA464136	220502s234_A262	saliva	Healthy weight	High stress
SA464137	220502s211_A242	saliva	Healthy weight	High stress
SA464138	220502s407_A469	saliva	Healthy weight	High stress
SA464139	220502s223_A257	saliva	Healthy weight	High stress
SA464140	220502s313_A365	saliva	Healthy weight	High stress
SA464141	220502s308_A360	saliva	Healthy weight	High stress
SA464142	220502s406_A468	saliva	Healthy weight	High stress
SA464143	220502s267_A303	saliva	Healthy weight	High stress
SA464144	220502s266_A302	saliva	Healthy weight	High stress
SA464145	220502s435_A508	saliva	Healthy weight	High stress
SA464146	220502s056_A053	saliva	Healthy weight	High stress
SA464147	220502s059_A059	saliva	Healthy weight	High stress
SA464148	220502s146_A161	saliva	Healthy weight	High stress
SA464149	220502s031_A021	saliva	Healthy weight	High stress
SA464150	220502s109_A124	saliva	Healthy weight	High stress
SA464151	220502s148_A163	saliva	Healthy weight	High stress
SA464152	230502s021_A007	saliva	Healthy weight	High stress
SA464153	220502s106_A121	saliva	Healthy weight	High stress
SA464154	220502s047_A041	saliva	Healthy weight	High stress
SA464155	220502s160_A176	saliva	Healthy weight	High stress
SA464156	220502s103_A115	saliva	Healthy weight	High stress
SA464157	220502s099_A113	saliva	Healthy weight	High stress
SA464158	220502s424_A494	saliva	Healthy weight	High stress
SA464159	220502s073_A078	saliva	Healthy weight	High stress
SA464160	220502s080_A088	saliva	Healthy weight	High stress
SA464161	220502s091_A100	saliva	Healthy weight	High stress
SA464162	220502s414_A480	saliva	Healthy weight	High stress
SA464163	220502s284_A327	saliva	Healthy weight	Low stress
SA464164	220502s281_A323	saliva	Healthy weight	Low stress
SA464165	220502s279_A321	saliva	Healthy weight	Low stress
SA464166	220502s287_A334	saliva	Healthy weight	Low stress
SA464167	220502s272_A313	saliva	Healthy weight	Low stress
SA464168	220502s290_A337	saliva	Healthy weight	Low stress
SA464169	220502s296_A348	saliva	Healthy weight	Low stress
SA464170	220502s310_A362	saliva	Healthy weight	Low stress
SA464171	220502s412_A475	saliva	Healthy weight	Low stress
SA464172	220502s335_A390	saliva	Healthy weight	Low stress
SA464173	220502s314_A366	saliva	Healthy weight	Low stress
SA464174	220502s433_A505	saliva	Healthy weight	Low stress
SA464175	220502s419_A483	saliva	Healthy weight	Low stress
SA464176	220502s422_A491	saliva	Healthy weight	Low stress
SA464177	220502s423_A493	saliva	Healthy weight	Low stress
SA464178	220502s394_A456	saliva	Healthy weight	Low stress
SA464179	220502s391_A455	saliva	Healthy weight	Low stress
SA464180	220502s388_A452	saliva	Healthy weight	Low stress
SA464181	220502s432_A502	saliva	Healthy weight	Low stress
SA464182	220502s374_A442	saliva	Healthy weight	Low stress
SA464183	220502s318_A369	saliva	Healthy weight	Low stress
SA464184	220502s437_A511	saliva	Healthy weight	Low stress
SA464185	220502s361_A427	saliva	Healthy weight	Low stress
SA464186	220502s356_A421	saliva	Healthy weight	Low stress
SA464187	220502s349_A411	saliva	Healthy weight	Low stress
SA464188	220502s346_A407	saliva	Healthy weight	Low stress
SA464189	220502s411_A474	saliva	Healthy weight	Low stress
SA464190	220502s322_A375	saliva	Healthy weight	Low stress
SA464191	220502s320_A372	saliva	Healthy weight	Low stress
SA464192	220502s430_A499	saliva	Healthy weight	Low stress
SA464193	230502s018_A001	saliva	Healthy weight	Low stress
SA464194	220502s083_A092	saliva	Healthy weight	Low stress
SA464195	220502s199_A221	saliva	Healthy weight	Low stress
SA464196	220502s123_A134	saliva	Healthy weight	Low stress
SA464197	220502s172_A192	saliva	Healthy weight	Low stress
SA464198	220502s039_A031	saliva	Healthy weight	Low stress
SA464199	220502s217_A249	saliva	Healthy weight	Low stress
SA464200	220502s198_A220	saliva	Healthy weight	Low stress
SA464201	220502s215_A247	saliva	Healthy weight	Low stress
SA464202	220502s169_A186	saliva	Healthy weight	Low stress
SA464203	220502s167_A183	saliva	Healthy weight	Low stress
SA464204	220502s209_A239	saliva	Healthy weight	Low stress
SA464205	220502s055_A052	saliva	Healthy weight	Low stress
SA464206	220502s182_A202	saliva	Healthy weight	Low stress
SA464207	220502s122_A133	saliva	Healthy weight	Low stress
SA464208	220502s166_A182	saliva	Healthy weight	Low stress
SA464209	220502s033_A023	saliva	Healthy weight	Low stress
SA464210	220502s207_A235	saliva	Healthy weight	Low stress
SA464211	220502s163_A181	saliva	Healthy weight	Low stress
SA464212	220502s034_A025	saliva	Healthy weight	Low stress
SA464213	220502s037_A029	saliva	Healthy weight	Low stress
SA464214	220502s062_A063	saliva	Healthy weight	Low stress
SA464215	220502s203_A224	saliva	Healthy weight	Low stress
SA464216	220502s058_A058	saliva	Healthy weight	Low stress
SA464217	220502s158_A174	saliva	Healthy weight	Low stress

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Collection:

Collection ID:	CO004158
Collection Summary:	In the PANIC cohort, saliva was collected by a research nurse from 7 to 10 a.m. after an overnight fast. Participants chewed paraffin to stimulate saliva excretion, with saliva excreted over the first 30 sec discarded, and the rest collected over the next three min. These samples were stored at -80 °C until further analysis.
Sample Type:	Saliva
Storage Conditions:	-80℃

Treatment:

Treatment ID:	TR004174
Treatment Summary:	No treatment was applied

Sample Preparation:

Sampleprep ID:	SP004171
Sampleprep Summary:	Saliva samples were randomized, extracted and analyzed per cohort study using a validated salivary UHPLC-Q-Orbitrap HRMS method, as previously described by Wijnant et al. 20202. In short, 450 mL of saliva was pipetted into a 1.5 mL Eppendorf tube, followed by the addition of 10 mL of an internal standard mixture (Table S9). The solution was vortexed briefly and centrifuged for 5 min at 17,000 x g at room temperature. The supernatant was then collected with a 1 mL syringe and passed over a polyamide membrane filter (25 mm diameter, 0.45 mm pore size, Machery-Nagel, Germany). Finally, 150 mL of the undiluted extract was transferred to a UHPLC-vial with a glass insert.

Sampleprep ID:

SP004171

Sampleprep Summary:

Saliva samples were randomized, extracted and analyzed per cohort study using a validated salivary UHPLC-Q-Orbitrap HRMS method, as previously described by Wijnant et al. 20202. In short, 450 mL of saliva was pipetted into a 1.5 mL Eppendorf tube, followed by the addition of 10 mL of an internal standard mixture (Table S9). The solution was vortexed briefly and centrifuged for 5 min at 17,000 x g at room temperature. The supernatant was then collected with a 1 mL syringe and passed over a polyamide membrane filter (25 mm diameter, 0.45 mm pore size, Machery-Nagel, Germany). Finally, 150 mL of the undiluted extract was transferred to a UHPLC-vial with a glass insert.

Chromatography:

Chromatography ID:	CH005043
Instrument Name:	Thermo Vanquish
Column Name:	Waters ACQUITY UPLC HSS T3 (150 x 2.1mm,1.8um)
Column Temperature:	45°C
Flow Gradient:	A gradient profile with following proportions (v/v) of solvent A was applied: 0e1.5 min at 98%, 1.5e7.0 min from 98% to 75%, 7.0e8.0 min from 75% to 40%, 8.0e12.0 min from 40% to 5%, 12.0e14.0 min at 5%, 14.0e14.1 min from 5 to 98%, followed by 4.0 min of re-equilibration.
Flow Rate:	0.4 mL/min
Solvent A:	100% Water; 0.1% Formic acid
Solvent B:	100% Acetonitrile; 0.1% Formic acid
Chromatography Type:	Reversed phase

Analysis:

Analysis ID:	AN006636
Analysis Type:	MS
Chromatography ID:	CH005043
Has Mz:	1
Has Rt:	1
Rt Units:	Minutes
Results File:	ST003709_AN006636_Results.txt
Units:	a.u.

Analysis ID:	AN006637
Analysis Type:	MS
Chromatography ID:	CH005043
Has Mz:	1
Has Rt:	1
Rt Units:	Minutes
Results File:	ST003709_AN006637_Results.txt
Units:	a.u.