#METABOLOMICS WORKBENCH Emile_Callemeyn_20250127_061449 DATATRACK_ID:5573 STUDY_ID:ST003706 ANALYSIS_ID:AN006080 PROJECT_ID:PR002287 VERSION 1 CREATED_ON February 4, 2025, 3:09 am #PROJECT PR:PROJECT_TITLE The childhood salivary metabolome reflects inter-individual variation in weight PR:PROJECT_TITLE status, lifestyle, and mental wellbeing PR:PROJECT_SUMMARY Saliva is an emerging biofluid in metabolomics as it provides a similar window PR:PROJECT_SUMMARY into biological information as blood, while enabling repetitive and non-invasive PR:PROJECT_SUMMARY sampling. Here, the salivary metabolome of 965 children (7-17y) from 2 European PR:PROJECT_SUMMARY countries was comprehensively analyzed using ultra-high performance liquid PR:PROJECT_SUMMARY chromatography coupled to high-resolution mass spectrometry providing >3,500 PR:PROJECT_SUMMARY untargeted features and 188 consistently detected metabolites. Correlation PR:PROJECT_SUMMARY analysis with anthropometric, mental wellbeing, lifestyle and dietary data PR:PROJECT_SUMMARY revealed that weight status and age reflected the salivary metabolome best, with PR:PROJECT_SUMMARY functional analysis demonstrating alterations in multiple pathways. These PR:PROJECT_SUMMARY findings were replicated in 2 validation cohorts involving 471 children (8-18y) PR:PROJECT_SUMMARY confirming previously reported blood biomarkers and new molecules. For example, PR:PROJECT_SUMMARY acesulfame K, an artificial sweetener detected in all cohorts, increased with PR:PROJECT_SUMMARY weight and mental distress, while correlating to specific food/beverage PR:PROJECT_SUMMARY consumption. Our data offer a high-quality repository of the pediatric salivary PR:PROJECT_SUMMARY metabolome for providing guidance in exploring its association with children's PR:PROJECT_SUMMARY health. PR:INSTITUTE Ghent University PR:LAST_NAME callemeyn PR:FIRST_NAME emile PR:ADDRESS Salisburylaan 133, 9820, Merelbeke, Belgium PR:EMAIL emile.callemeyn@ugent.be PR:PHONE 0473271636 #STUDY ST:STUDY_TITLE Cross-sectional salivary metabolomics of the OPERA corhort ST:STUDY_SUMMARY This study is part of a multi-part study, including salivary metabolomics of 4 ST:STUDY_SUMMARY patient cohorts. ST:INSTITUTE Ghent University ST:LAST_NAME callemeyn ST:FIRST_NAME emile ST:ADDRESS Salisburylaan 133? 9820 Merelbeke, Belgium ST:EMAIL emile.callemeyn@ugent.be ST:PHONE 0473271636 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 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 - 1031 Sample source:Saliva | Weight:Normal Weight RAW_FILE_NAME(Raw file name)=181029s132.mzXML SUBJECT_SAMPLE_FACTORS - 1032 Sample source:Saliva | Weight:Overweight RAW_FILE_NAME(Raw file name)=181029s076.mzXML SUBJECT_SAMPLE_FACTORS - 1051 Sample source:Saliva | Weight:Overweight RAW_FILE_NAME(Raw file name)=181029s244.mzXML SUBJECT_SAMPLE_FACTORS - 1071 Sample source:Saliva | Weight:Overweight RAW_FILE_NAME(Raw file name)=181029s172.mzXML SUBJECT_SAMPLE_FACTORS - 1091 Sample source:Saliva | Weight:Normal Weight RAW_FILE_NAME(Raw file name)=181029s062.mzXML SUBJECT_SAMPLE_FACTORS - 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2762 Sample source:Saliva | Weight:Normal Weight RAW_FILE_NAME(Raw file name)=181029s196.mzXML SUBJECT_SAMPLE_FACTORS - 2781 Sample source:Saliva | Weight:Overweight RAW_FILE_NAME(Raw file name)=181029s144.mzXML SUBJECT_SAMPLE_FACTORS - 2791 Sample source:Saliva | Weight:Normal Weight RAW_FILE_NAME(Raw file name)=181029s210.mzXML SUBJECT_SAMPLE_FACTORS - 2841 Sample source:Saliva | Weight:Normal Weight RAW_FILE_NAME(Raw file name)=181029s184.mzXML SUBJECT_SAMPLE_FACTORS - 4001 Sample source:Saliva | Weight:Obesity RAW_FILE_NAME(Raw file name)=181029s226.mzXML SUBJECT_SAMPLE_FACTORS - 4011 Sample source:Saliva | Weight:Overweight RAW_FILE_NAME(Raw file name)=181029s117.mzXML SUBJECT_SAMPLE_FACTORS - 4021 Sample source:Saliva | Weight:Obesity RAW_FILE_NAME(Raw file name)=181029s212.mzXML SUBJECT_SAMPLE_FACTORS - 4031 Sample source:Saliva | Weight:Overweight RAW_FILE_NAME(Raw file name)=181029s240.mzXML SUBJECT_SAMPLE_FACTORS - 4051 Sample source:Saliva | Weight:Overweight RAW_FILE_NAME(Raw file name)=181029s182.mzXML SUBJECT_SAMPLE_FACTORS - 4061 Sample source:Saliva | Weight:Obesity RAW_FILE_NAME(Raw file name)=181029s078.mzXML SUBJECT_SAMPLE_FACTORS - 4081 Sample source:Saliva | Weight:Obesity RAW_FILE_NAME(Raw file name)=181029s102.mzXML SUBJECT_SAMPLE_FACTORS - 4091 Sample source:Saliva | Weight:Obesity RAW_FILE_NAME(Raw file name)=181029s106.mzXML SUBJECT_SAMPLE_FACTORS - 4101 Sample source:Saliva | Weight:Overweight RAW_FILE_NAME(Raw file name)=181029s065.mzXML SUBJECT_SAMPLE_FACTORS - 4121 Sample source:Saliva | Weight:Overweight RAW_FILE_NAME(Raw file name)=181029s161.mzXML SUBJECT_SAMPLE_FACTORS - 4141 Sample source:Saliva | Weight:Obesity RAW_FILE_NAME(Raw file name)=181029s146.mzXML SUBJECT_SAMPLE_FACTORS - 4151 Sample source:Saliva | Weight:Obesity RAW_FILE_NAME(Raw file name)=181029s199.mzXML SUBJECT_SAMPLE_FACTORS - 4161 Sample source:Saliva | Weight:Overweight RAW_FILE_NAME(Raw file name)=181029s142.mzXML SUBJECT_SAMPLE_FACTORS - 4171 Sample source:Saliva | Weight:Obesity RAW_FILE_NAME(Raw file name)=181029s089.mzXML SUBJECT_SAMPLE_FACTORS - 4181 Sample source:Saliva | Weight:Overweight RAW_FILE_NAME(Raw file name)=181029s181.mzXML SUBJECT_SAMPLE_FACTORS - 4191 Sample source:Saliva | Weight:Overweight RAW_FILE_NAME(Raw file name)=181029s175.mzXML SUBJECT_SAMPLE_FACTORS - 4201 Sample source:Saliva | Weight:Obesity RAW_FILE_NAME(Raw file name)=181029s128.mzXML SUBJECT_SAMPLE_FACTORS - 4211 Sample source:Saliva | Weight:Overweight RAW_FILE_NAME(Raw file name)=181029s060.mzXML SUBJECT_SAMPLE_FACTORS - 4231 Sample source:Saliva | Weight:Obesity RAW_FILE_NAME(Raw file name)=181029s134.mzXML SUBJECT_SAMPLE_FACTORS - QC1.1 Sample source:Saliva | Weight:- RAW_FILE_NAME(Raw file name)=181029s055.mzXML SUBJECT_SAMPLE_FACTORS - QC1.10 Sample source:Saliva | Weight:- RAW_FILE_NAME(Raw file name)=181029s179.mzXML SUBJECT_SAMPLE_FACTORS - QC1.11 Sample source:Saliva | Weight:- RAW_FILE_NAME(Raw file name)=181029s192.mzXML SUBJECT_SAMPLE_FACTORS - QC1.12 Sample source:Saliva | Weight:- RAW_FILE_NAME(Raw file name)=181029s206.mzXML SUBJECT_SAMPLE_FACTORS - QC1.13 Sample source:Saliva | Weight:- RAW_FILE_NAME(Raw file name)=181029s220.mzXML SUBJECT_SAMPLE_FACTORS - QC1.14 Sample source:Saliva | Weight:- RAW_FILE_NAME(Raw file name)=181029s234.mzXML SUBJECT_SAMPLE_FACTORS - QC1.2 Sample source:Saliva | Weight:- RAW_FILE_NAME(Raw file name)=181029s069.mzXML SUBJECT_SAMPLE_FACTORS - QC1.3 Sample source:Saliva | Weight:- RAW_FILE_NAME(Raw file name)=181029s083.mzXML SUBJECT_SAMPLE_FACTORS - QC1.4 Sample source:Saliva | Weight:- RAW_FILE_NAME(Raw file name)=181029s096.mzXML SUBJECT_SAMPLE_FACTORS - QC1.5 Sample source:Saliva | Weight:- RAW_FILE_NAME(Raw file name)=181029s110.mzXML SUBJECT_SAMPLE_FACTORS - QC1.6 Sample source:Saliva | Weight:- RAW_FILE_NAME(Raw file name)=181029s124.mzXML SUBJECT_SAMPLE_FACTORS - QC1.7 Sample source:Saliva | Weight:- RAW_FILE_NAME(Raw file name)=181029s138.mzXML SUBJECT_SAMPLE_FACTORS - QC1.8 Sample source:Saliva | Weight:- RAW_FILE_NAME(Raw file name)=181029s152.mzXML SUBJECT_SAMPLE_FACTORS - QC1.9 Sample source:Saliva | Weight:- RAW_FILE_NAME(Raw file name)=181029s165.mzXML SUBJECT_SAMPLE_FACTORS - QC2.1 Sample source:Saliva | Weight:- RAW_FILE_NAME(Raw file name)=181029s056.mzXML SUBJECT_SAMPLE_FACTORS - QC2.10 Sample source:Saliva | Weight:- RAW_FILE_NAME(Raw file name)=181029s180.mzXML SUBJECT_SAMPLE_FACTORS - QC2.11 Sample source:Saliva | Weight:- RAW_FILE_NAME(Raw file name)=181029s193.mzXML SUBJECT_SAMPLE_FACTORS - QC2.12 Sample source:Saliva | Weight:- RAW_FILE_NAME(Raw file name)=181029s207.mzXML SUBJECT_SAMPLE_FACTORS - QC2.13 Sample source:Saliva | Weight:- RAW_FILE_NAME(Raw file name)=181029s221.mzXML SUBJECT_SAMPLE_FACTORS - QC2.14 Sample source:Saliva | Weight:- RAW_FILE_NAME(Raw file name)=181029s235.mzXML SUBJECT_SAMPLE_FACTORS - QC2.2 Sample source:Saliva | Weight:- RAW_FILE_NAME(Raw file name)=181029s070.mzXML SUBJECT_SAMPLE_FACTORS - QC2.3 Sample source:Saliva | Weight:- RAW_FILE_NAME(Raw file name)=181029s084.mzXML SUBJECT_SAMPLE_FACTORS - QC2.4 Sample source:Saliva | Weight:- RAW_FILE_NAME(Raw file name)=181029s097.mzXML SUBJECT_SAMPLE_FACTORS - QC2.5 Sample source:Saliva | Weight:- RAW_FILE_NAME(Raw file name)=181029s111.mzXML SUBJECT_SAMPLE_FACTORS - QC2.6 Sample source:Saliva | Weight:- RAW_FILE_NAME(Raw file name)=181029s125.mzXML SUBJECT_SAMPLE_FACTORS - QC2.7 Sample source:Saliva | Weight:- RAW_FILE_NAME(Raw file name)=181029s139.mzXML SUBJECT_SAMPLE_FACTORS - QC2.8 Sample source:Saliva | Weight:- RAW_FILE_NAME(Raw file name)=181029s153.mzXML SUBJECT_SAMPLE_FACTORS - QC2.9 Sample source:Saliva | Weight:- RAW_FILE_NAME(Raw file name)=181029s166.mzXML #COLLECTION CO:COLLECTION_SUMMARY For the OPERA cohort, saliva was collected under the supervision of trained CO:COLLECTION_SUMMARY staff at Ghent University Hospital using the passive drool collection method CO:COLLECTION_SUMMARY (Salimetrics, Carlsbad, USA) between 4.30 and 5.30 p.m. Participants were CO:COLLECTION_SUMMARY required to refrain from eating or drinking (except water) for at least three CO:COLLECTION_SUMMARY hours before collection and could only brush their teeth in the morning. Smoking CO:COLLECTION_SUMMARY or alcohol use was not permitted during the whole day. Samples were stored at CO:COLLECTION_SUMMARY -80°C until analysis. CO:COLLECTION_PROTOCOL_FILENAME wijnant-et-al-2020-validated-ultra-high-performance-liquid-chromatography-hybrid-high-resolution-mass-spectrometry-and_(1).pdf CO:SAMPLE_TYPE Saliva CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY No treatment was applied. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 450 µL of saliva was pipetted into a 1.5 mL Eppendorf tube, followed by the SP:SAMPLEPREP_SUMMARY addition of 10 µL of an internal standard mixture (Table S9). The solution was SP:SAMPLEPREP_SUMMARY vortexed briefly and centrifuged for 5 min at 17,000 x g at room temperature. SP:SAMPLEPREP_SUMMARY The supernatant was then collected with a 1 mL syringe and passed over a SP:SAMPLEPREP_SUMMARY polyamide membrane filter (25 mm diameter, 0.45 µm pore size, Machery-Nagel, SP:SAMPLEPREP_SUMMARY Germany). Finally, 150 µL of the undiluted extract was transferred to a SP:SAMPLEPREP_SUMMARY UHPLC-vial with a glass insert. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 RS CH:COLUMN_NAME Waters ACQUITY UPLC HSS T3 (150 x 2.1mm,1.8um) CH:SOLVENT_A 100% ultrapure 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°C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS MS acquisition: Xcalibur, Compound Discoverer, R studio. Polarity switching mode MS:MS_COMMENTS was enabled, thereby generating data for both positive and negative ionization MS:MS_COMMENTS at the same time. MS:MS_RESULTS_FILE ST003706_AN006080_Results.txt UNITS:a.u. Has m/z:Yes Has RT:Yes RT units:Minutes #END