Summary of Study ST003687

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

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Study IDST003687
Study TitleCross-sectional salivary metabolomics of the Fin-HIT corhort
Study SummaryThis study is part of a multi-part study, including salivary metabolomics of 4 patient cohorts.
Institute
Ghent University
DepartmentDepartment of Translational Physiology, Infectiology and Public Health
LaboratoryLaboratory of Integrative Metabolomics
Last Namecallemeyn
First Nameemile
AddressSalisburylaan 133, 9820 Merelbeke, Belgium
Emailemile.callemeyn@ugent.be
Phone0499976319
Submit Date2025-01-24
Raw Data AvailableYes
Raw Data File Type(s)mzXML
Analysis Type DetailLC-MS
Release Date2025-07-07
Release Version1
emile callemeyn emile callemeyn
https://dx.doi.org/10.21228/M80Z5F
ftp://www.metabolomicsworkbench.org/Studies/ application/zip

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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:SU003819
Subject Type:Human
Subject Species:Homo sapiens
Taxonomy ID:9606
Gender:Male and female
  
Subject ID:SU004163
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
SA403029210208sss093Saliva Normal Weight
SA403030210208sss094Saliva Normal Weight
SA403031210208sss097Saliva Normal Weight
SA403032210208sss100Saliva Normal Weight
SA403033210208sss101Saliva Normal Weight
SA403034210208sss105Saliva Normal Weight
SA403035210208sss107Saliva Normal Weight
SA403036210208sss108Saliva Normal Weight
SA403037210208sss110Saliva Normal Weight
SA403038210208sss113Saliva Normal Weight
SA403039210208sss135Saliva Normal Weight
SA403040210208sss120Saliva Normal Weight
SA403041210208sss122Saliva Normal Weight
SA403042210208sss123Saliva Normal Weight
SA403043210208sss124Saliva Normal Weight
SA403044210208sss125Saliva Normal Weight
SA403045210208sss126Saliva Normal Weight
SA403046210208sss127Saliva Normal Weight
SA403047210208sss131Saliva Normal Weight
SA403048210208sss133Saliva Normal Weight
SA403049210208sss134Saliva Normal Weight
SA403050210208sss144Saliva Normal Weight
SA403051210208sss088Saliva Normal Weight
SA403052210208sss066Saliva Normal Weight
SA403053210208sss086Saliva Normal Weight
SA403054210208sss060Saliva Normal Weight
SA403055210208sss042Saliva Normal Weight
SA403056210208sss151Saliva Normal Weight
SA403057210208sss043Saliva Normal Weight
SA403058210208sss045Saliva Normal Weight
SA403059210208sss047Saliva Normal Weight
SA403060210208sss048Saliva Normal Weight
SA403061210208sss049Saliva Normal Weight
SA403062210208sss054Saliva Normal Weight
SA403063210208sss056Saliva Normal Weight
SA403064210208sss058Saliva Normal Weight
SA403065210208sss061Saliva Normal Weight
SA403066210208sss085Saliva Normal Weight
SA403067210208sss067Saliva Normal Weight
SA403068210208sss069Saliva Normal Weight
SA403069210208sss070Saliva Normal Weight
SA403070210208sss071Saliva Normal Weight
SA403071210208sss073Saliva Normal Weight
SA403072210208sss074Saliva Normal Weight
SA403073210208sss080Saliva Normal Weight
SA403074210208sss081Saliva Normal Weight
SA403075210208sss083Saliva Normal Weight
SA403076210208sss084Saliva Normal Weight
SA403077210208sss150Saliva Normal Weight
SA403078210212sss138Saliva Normal Weight
SA403079210208sss156Saliva Normal Weight
SA403080210215sss042Saliva Normal Weight
SA403081210212sss148Saliva Normal Weight
SA403082210212sss150Saliva Normal Weight
SA403083210212sss152Saliva Normal Weight
SA403084210215sss022Saliva Normal Weight
SA403085210215sss023Saliva Normal Weight
SA403086210215sss033Saliva Normal Weight
SA403087210215sss034Saliva Normal Weight
SA403088210215sss040Saliva Normal Weight
SA403089210215sss041Saliva Normal Weight
SA403090210215sss046Saliva Normal Weight
SA403091210212sss140Saliva Normal Weight
SA403092210215sss048Saliva Normal Weight
SA403093210215sss055Saliva Normal Weight
SA403094210215sss062Saliva Normal Weight
SA403095210215sss064Saliva Normal Weight
SA403096210215sss066Saliva Normal Weight
SA403097210215sss068Saliva Normal Weight
SA403098210215sss072Saliva Normal Weight
SA403099210215sss074Saliva Normal Weight
SA403100210215sss075Saliva Normal Weight
SA403101210208sss040Saliva Normal Weight
SA403102210212sss144Saliva Normal Weight
SA403103210212sss135Saliva Normal Weight
SA403104210208sss161Saliva Normal Weight
SA403105210212sss060Saliva Normal Weight
SA403106210208sss170Saliva Normal Weight
SA403107210208sss173Saliva Normal Weight
SA403108210212sss032Saliva Normal Weight
SA403109210212sss034Saliva Normal Weight
SA403110210212sss040Saliva Normal Weight
SA403111210212sss045Saliva Normal Weight
SA403112210212sss048Saliva Normal Weight
SA403113210212sss054Saliva Normal Weight
SA403114210212sss057Saliva Normal Weight
SA403115210212sss059Saliva Normal Weight
SA403116210212sss061Saliva Normal Weight
SA403117210212sss133Saliva Normal Weight
SA403118210212sss066Saliva Normal Weight
SA403119210212sss073Saliva Normal Weight
SA403120210212sss080Saliva Normal Weight
SA403121210212sss106Saliva Normal Weight
SA403122210212sss110Saliva Normal Weight
SA403123210212sss111Saliva Normal Weight
SA403124210212sss114Saliva Normal Weight
SA403125210212sss122Saliva Normal Weight
SA403126210212sss124Saliva Normal Weight
SA403127210212sss125Saliva Normal Weight
SA403128210208sss041Saliva Normal Weight
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Collection:

Collection ID:CO003812
Collection Summary:For the Fin-HIT cohort, unstimulated saliva samples were collected using the Oragene® DNA Self-Collection Kit (Ontario, Canada) between 8–11 a.m., and stored at room temperature until further analysis.
Sample Type:Saliva
Storage Conditions:-80℃
  
Collection ID:CO004156
Collection Summary:For the Fin-HIT cohort, unstimulated saliva samples were collected using the Oragene® DNA Self-Collection Kit (Ontario, Canada) between 8–11 a.m., and stored at room temperature until further analysis.
Sample Type:Saliva
Storage Conditions:-80℃

Treatment:

Treatment ID:TR003828
Treatment Summary:No treatment was applied
  
Treatment ID:TR004172
Treatment Summary:No treatment was applied

Sample Preparation:

Sampleprep ID:SP003826
Sampleprep Summary:450 µL of saliva was pipetted into a 1.5 mL Eppendorf tube, followed by the addition of 10 µL 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 µm pore size, Machery-Nagel, Germany). Finally, 150 µL of the undiluted extract was transferred to a UHPLC-vial with a glass insert.
  
Sampleprep ID:SP004169
Sampleprep Summary:450 µL of saliva was pipetted into a 1.5 mL Eppendorf tube, followed by the addition of 10 µL 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 µm pore size, Machery-Nagel, Germany). Finally, 150 µL of the undiluted extract was transferred to a UHPLC-vial with a glass insert.

Combined analysis:

Analysis ID AN006051 AN006633
Chromatography ID CH004599 CH005041
MS ID MS005760 MS006332
Analysis type MS MS
Chromatography type Reversed phase Reversed phase
Chromatography system Thermo Dionex Ultimate 3000 RS Thermo Dionex Ultimate 3000 RS
Column Waters ACQUITY UPLC HSS T3 (150 x 2.1 mm, 1.8 µm) Waters ACQUITY UPLC HSS T3 (150 x 2.1 mm, 1.8 µm)
MS Type ESI ESI
MS instrument type Orbitrap Orbitrap
MS instrument name Thermo Q Exactive Orbitrap Thermo Q Exactive Orbitrap
Ion Mode UNSPECIFIED UNSPECIFIED
Units a.u. a.u.

Chromatography:

Chromatography ID:CH004599
Instrument Name:Thermo Dionex Ultimate 3000 RS
Column Name:Waters ACQUITY UPLC HSS T3 (150 x 2.1 mm, 1.8 µm)
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% ultrapure water; 0.1% formic acid
Solvent B:100% Acetonitrile; 0.1% formic acid
Chromatography Type:Reversed phase
  
Chromatography ID:CH005041
Instrument Name:Thermo Dionex Ultimate 3000 RS
Column Name:Waters ACQUITY UPLC HSS T3 (150 x 2.1 mm, 1.8 µm)
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% ultrapure water; 0.1% formic acid
Solvent B:100% Acetonitrile; 0.1% formic acid
Chromatography Type:Reversed phase

MS:

MS ID:MS005760
Analysis ID:AN006051
Instrument Name:Thermo Q Exactive Orbitrap
Instrument Type:Orbitrap
MS Type:ESI
MS Comments:MS acquisition: Xcalibur, Compound Discoverer, R studio. Ion mode is unspecified as analysis is performed in polarity switching mode, thereby generating data for both positive and negative ionization at the same time.
Ion Mode:UNSPECIFIED
  
MS ID:MS006332
Analysis ID:AN006633
Instrument Name:Thermo Q Exactive Orbitrap
Instrument Type:Orbitrap
MS Type:ESI
MS Comments:MS acquisition: Xcalibur, Compound Discoverer, R studio. Ion mode is unspecified as analysis is performed in polarity switching mode, thereby generating data for both positive and negative ionization at the same time.
Ion Mode:UNSPECIFIED
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