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_DOPAEx_04_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20180926_01_Pos_DOPAEx_03_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20181016_02_Pos_DOPAEx_01_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20181015_01_Pos_DOPAEx_03_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20181019_04_Pos_DOPAEx_02_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20180928_07_Pos_DOPAEx_01_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20180924_01_Pos_DOPAEx_03_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20180926_05_Pos_DOPAEx_04_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20180926_08_Pos_DOPAEx_03_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20181018_01_Pos_DOPAEx_03_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20181008_04_Pos_DOPAEx_03_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20180920_04_Pos_DOPAEx_03_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20180928_10_Pos_DOPAEx_04_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20181012_03_Pos_DOPAEx_03_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20181017_03_Pos_DOPAEx_03_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20181019_06_Pos_DOPAEx_02_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20180928_02_Pos_DOPAEx_02_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20181012_02_Pos_DOPAEx_01_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20180920_02_Pos_DOPAEx_02_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20180928_09_Pos_DOPAEx_02_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20180925_07_Pos_DOPAEx_01_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20181003_06_Pos_DOPAEx_03_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20180928_03_Pos_DOPAEx_03_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20181004_04_Pos_DOPAEx_02_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20181019_10_Pos_DOPAEx_01_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20180925_09_Pos_DOPAEx_01_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20180927_14_Pos_DOPAEx_03_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20181003_05_Pos_DOPAEx_02_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20181018_04_Pos_DOPAEx_01_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20180928_01_Pos_DOPAEx_04_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20181017_04_Pos_DOPAEx_03_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20181017_01_Pos_DOPAEx_04_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20181008_03_Pos_DOPAEx_03_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20180920_07_Pos_DOPAEx_01_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20181018_03_Pos_DOPAEx_01_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20180928_05_Pos_DOPAEx_03_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20181010_03_Pos_DOPAEx_03_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20180927_02_Pos_DOPAEx_02_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20180925_05_Pos_DOPAEx_02_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20180926_02_Pos_DOPAEx_02_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20181003_03_Pos_DOPAEx_02_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20180926_03_Pos_DOPAEx_04_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20181019_01_Pos_DOPAEx_01_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20180928_12_Pos_DOPAEx_03_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20181008_01_Pos_DOPAEx_03_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20181004_01_Pos_DOPAEx_02_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20180927_01_Pos_DOPAEx_02_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/20180927_08_Pos_DOPAEx_03_SETP_0_7_SESI_4.mzXMLftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/auditftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/validation_report.jsonftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842/metexplore_mapping.jsonftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS842primaryOK2000000Georgi TancevKapil Dev SinghHomo sapiensmass spectrometryExtraction was not performed in this study.https://www.ebi.ac.uk/metabolights/MTBLS842Pablo Sinues. Department of Biomedical Engineering, University of Basel; University Children's Hospital Basel. Spitalstrasse 334031 Basel. pablo.mlsinues@ukbb.ch. +41 61 704 29 49.Kapil Singh. Department of Biomedical Engineering, University of Basel; University Children's Hospital Basel. Spitalstrasse 334031 Basel. kapil.singh@ukbb.ch. +41 61 704 29 48.Raw data from the MS and Exhalion device were exported and processed using MATLAB (version 2018a, MathWorks Inc., USA). Briefly, raw MS data were converted into mzXML file format using ProteoWizard’s msConvertGUI. Afterwards, each spectrum from all files was aligned and calibrated using the RAFFT algorithm implemented in MATLAB. Then mspeaks and ksdensity functions of MATLAB were used to appropriately pick and extract the final feature list of 2,255 features. Finally, the integrated area under the curve (AUC) for all features was normalized by the exhaled volume in the exhalation.filter usage3 male and 1 female healthy subjects (33 ± 8 years, mean ± SD) were enrolled in the study, each subject provided at least 49 exhalations. The subjects provided prolonged exhalations, whereby the subjects inspired to total lung capacity and expired at a constant flow rate. This expiration maneuver was repeated at least 6 consecutive times with breaks of at least 10 s in-between replicate exhalations. Typically, the total exhaled volume per exhalation was 3 l.MetaboLightsPublicMetabolomicsQ Exactive Plus (Thermo Scientific)The Super Secondary Electrospray Ionization (SESI) Mass Spectrometry source was directly coupled to the Q Exactive Plus mass spectrometer (MS) and was recognized as an ESI source (sheath gas flow rate: 60, auxiliary gas flow rate: 2, spray voltage: 3.5 kV, capillary temperature: 275 °C and S-lens RF level: 55.0). The MS was operated directly via Q Exactive Tune software (version 2.9) in full MS mode (polarity: positive, scan range: 100 to 400 m/z, microscans: 4, ACG target: 10^6 and maximum injection time: 500 ms) with a resolution of 140,000 (at m/z 200). The MS was externally calibrated on weekly basis using a commercially available calibration solution (Pierce Triple Quadrupole, extended mass range) and internally calibrated by enabling lock masses (m/z: 149.02332, 279.15909, 355.06993, 371.10123 and 391.28429), which correspond to common background mass spectrometric contaminants.fatty aldehydesecondary electrospray ionisation mass spectrometryBreath TestOxidative StressVariabilityuntargeted metabolitesvolatile organic compoundChromatrography was not performed in this study.Standardization procedures for real-time breath analysis by secondary electrospray ionization high-resolution mass spectrometry. 10.1007/s00216-019-01764-8. PMID:30989265secondary electrospray ionisation mass spectrometryfatty aldehydeBreath TestOxidative StressVariabilityuntargeted metabolitesvolatile organic compoundUniversity Children's Hospital BaselUniversity Children's HospitalBreathMetabolite identification was not performed in this study.Despite the attractiveness of breath analysis as a non-invasive means to retrieve relevant metabolic information, its introduction into routine clinical practice remains a challenge. Among all the different analytical techniques available to interrogate exhaled breath, secondary electrospray ionization high-resolution mass spectrometry (SESI-HRMS) offers a number of advantages (e.g., real-time, yet wide, metabolome coverage) that makes it ideal for untargeted and targeted studies. However, so far, SESI-HRMS has relied mostly on lab-built prototypes, making it difficult to standardize breath sampling and subsequent analysis, hence preventing further developments such as multi-center clinical studies. To address this issue, we present here a number of new developments. In particular, we have characterized a new SESI interface featuring real-time readout of critical exhalation parameters such as CO<sub>2</sub>, exhalation flow rate, and exhaled volume. Four healthy subjects provided breath specimens over a period of 1 month to characterize the stability of the SESI-HRMS system. A first assessment of the repeatability of the system using a gas standard revealed a coefficient of variation (CV) of 2.9%. Three classes of aldehydes, namely 4-hydroxy-2-alkenals, 2-alkenals and 4-hydroxy-2,6-alkedienals-hypothesized to be markers of oxidative stress-were chosen as representative metabolites of interest to evaluate the repeatability and reproducibility of this breath analysis analytical platform. Median and interquartile ranges (IQRs) of CVs for CO<sub>2</sub>, exhalation flow rate, and exhaled volume were 3.2% (1.5%), 3.1% (1.9%), and 5.0% (4.6%), respectively. Despite the high repeatability observed for these parameters, we observed a systematic decay in the signal during repeated measurements for the shorter fatty aldehydes, which eventually reached a steady state after three/four repeated exhalations. In contrast, longer fatty aldehydes showed a steady behavior, independent of the number of repeated exhalation maneuvers. We hypothesize that this highly molecule-specific and individual-independent behavior may be explained by the fact that shorter aldehydes (with higher estimated blood-to-air partition coefficients; approaching 100) mainly get exchanged in the airways of the respiratory system, whereas the longer aldehydes (with smaller estimated blood-to-air partition coefficients; approaching 10) are thought to exchange mostly in the alveoli. Exclusion of the first three exhalations from the analysis led to a median CV (IQR) of 6.7 % (5.5 %) for the said classes of aldehydes. We found that such intra-subject variability is in general much lower than inter-subject variability (median relative differences between subjects 48.2%), suggesting that the system is suitable to capture such differences. No batch effect due to sampling date was observed, overall suggesting that the intra-subject variability measured for these series of aldehydes was biological rather than technical. High correlations found among the series of aldehydes support this notion. Finally, recommendations for breath sampling and analysis for SESI-HRMS users are provided with the aim of harmonizing procedures and improving future inter-laboratory comparisons. Graphical abstract.Standardization procedures for real-time breath analysis by secondary electrospray ionization high-resolution mass spectrometry.Singh Kapil Dev KD, Tancev Georgi G, Decrue Fabienne F, Usemann Jakob J, Appenzeller Rhea R, Barreiro Pedro P, Jaumà Gabriel G, Macia Santiago Miriam M, Vidal de Miguel Guillermo G, Frey Urs U, Sinues Pablo PNK-2, determination, HSN1E, dhc64C, Addresses, nk-2, NK2, Profiles, neutral molecular compounds, Long Term, DmelCG6383, DMU42699, sampling, Expiration, Fs(3)Laborc, dhc64c, cDhc64C, germacrene A synthase activity, Analysis, Effect, respiratory alveoli, molecule, Dhc, DHC, Metabolic Profiles, molecula, Mass Spectrum Analysis, molecules, Analyses, FACT, activation inducer molecule, HDC16822, crumb, present in organism, behavioral response to stimulus, Molekuel, number of, EG:118B3.1, Estimated, dhc, Respiratory Systems, CD, PA1, alveolus pulmonis, Respiratory, C16orf53, variability of a physical quality, Expirations, Dmel_CG6883, l(1)RC24, Long-Term Effects, l(1)EA142, single-organism behavior, (+)-germacrene A synthase activity, wide/broad, PLATEST, CG6383, Process, VND, Vnd, Longterm Effect, Dhc46C, extra or missing physical or functional parts, Fs(3)Sz18, GAST, Spectrum Analysis, Acceptance Processes, Spectroscopy, HDC07747, DmelCG42865, Acceptance Process, l(1)VE769, batch, Dm vnd, l(1)EC6, median, bHLHe13, laboratory, GAS, DHC64C, 6-trans-farnesyl-diphosphate diphosphate-lyase (germacrene-A-forming) activity, early T-cell activation antigen p60, ADCADN, alveolus, System, Spectrometry, cDhc, pulmonary alveolus, Dhc64, Respiratory Expiration, gas, CG17962, organ system, respiratory system, Respiratory Tracts, metastatic, wide, airway, Su(Gl)77, Aldehyde, Dmel_CG13885, Dm-NK2, HMW MAP, time, l(3)S050920, CD69, Platelets, systema respiratorium, Crbs, Frs, Effects, Processes, number, l(3)64Ca, 2-trans, EA1, far, Spectrum Analyses, broad, MLR-3, body system, l(1)GA100, period, Cdhc, dNK-2, AIM, frs, Crumbs, DmelCG7507, Mass, system, Dhc64c, 3.1, 3.2, early activation antigen CD69, Metabolic Profile, Mass Spectroscopy, air sac, portion of blood, FACT80, CT19912, 0509/20, anatomical systems, airways, Longterm, Metabolomes, Profile, 1384/04, Long-Term, EC6, ESI, l(1)GA122, leukocyte surface antigen Leu-23, Lab, CG6172, has or lacks parts of type, C-type lectin domain family 2 member C, Nkx2, Long-Term Effect, Respiratory Tract, Behaviors, behaviour, l(3)j1B5, Fs(3)Lab, CG42865, whole blood, Laboratory., TRH, Trh, lab, vertebrate blood, 6-trans-farnesyl-diphosphate diphosphate-lyase [(+)-germacrene-A-forming] activity, Atmungssystem, DNMT, Exhalations, apparatus respiratorius, MCMT, (+)-(10R)-germacrene A synthase activity, Exhaling, CG7507, l(3)07207, mereological quality, BL-AC/P26, l(1)1Bf, l(1)VA208, chemical analysis, Long Term Effects, Respiratory Expirations, CRB, Crb, vnd/NK-2, Dynein, connected anatomical system, respiratory tract, BP1081, l(3)S058104, DmelCG6172, Mass Spectrum Analyses, CXXC9, Mass Spectrum, Acceptance, z600, DMZ60MEX, Metabolic, CG13885, lung alveolus, FCP-A, Longterm Effects, Tract, respiratory alveolus, DmelCG17962, alveoli, sample collection, behavioural response to stimulus, GP32/28, cardinality, l(3)10512, T160, assay, CG6883, CLEC2CMass Spectrum Analysis, Mass Spectrum, determination, Analyses, Effects, Longterm, Longterm Effect, Spectrometry, Long-Term, Spectrum Analyses, ESI, Spectrum Analysis, Long Term, Longterm Effects, Spectroscopy, period, metastatic, Long Term Effects, chemical analysis, Mass, Mass., Long-Term Effect, assay, Analysis, Effect, time, Long-Term Effects, Mass Spectrum Analyses, Mass SpectroscopyMass Spectrum Analysis, Mass Spectrum, determination, Analyses, Effects, Longterm, Longterm Effect, Spectrometry, Long-Term, Spectrum Analyses, ESI, Spectrum Analysis, Long Term, Longterm Effects, Spectroscopy, period, metastatic, Long Term Effects, chemical analysis, Mass, Mass., Long-Term Effect, assay, Analysis, Effect, time, Long-Term Effects, Mass Spectrum Analyses, Mass SpectroscopyDNA Oxidative, NK-2, determination, HSN1E, Laboratory, dhc64C, Addresses, nk-2, NK2, Nitrative Stress, Profiles, neutral molecular compounds, Damage, Long Term, DmelCG6383, SUB, DMU42699, sampling, Expiration, Oxidative DNA, DmelCG12298, Oxidative, Fs(3)Laborc, dhc64c, Nitro-Oxidative Stress, cDhc64C, SCRAMBLED, germacrene A synthase activity, Nitro-Oxidative Stresses, Analysis, Oxidative Injury, Effect, respiratory alveoli, KIF20A, DNA Damage, molecule, Dhc, DHC, Metabolic Profiles, molecula, Mass Spectrum Analysis, Oxidative Injuries, molecules, Analyses, FACT, activation inducer molecule, HDC16822, Oxidative Cleavage, crumb, present in organism, behavioral response to stimulus, Molekuel, number of, EG:118B3.1, Oxidative DNA Damages, Estimated, Anti-oxidative, dhc, Respiratory Systems, CD, PA1, alveolus pulmonis, Oxidative Stress Injuries, Oxidative Stresses, Respiratory, C16orf53, variability of a physical quality, Expirations, Dmel_CG6883, l(1)RC24, Long-Term Effects, l(1)EA142, single-organism behavior, (+)-germacrene A synthase activity, wide/broad, PLATEST, CG6383, Process, VND, Vnd, STRUBBELIG, Longterm Effect, Dhc46C, extra or missing physical or functional parts, Fs(3)Sz18, GAST, Spectrum Analysis, Acceptance Processes, Spectroscopy, HDC07747, DmelCG42865, Acceptance Process, l(1)VE769, batch, Oxidative and Nitrosative Stress, Dm vnd, l(1)EC6, median, DNA Oxidative Damages, bHLHe13, laboratory, GAS, DHC64C, 6-trans-farnesyl-diphosphate diphosphate-lyase (germacrene-A-forming) activity, early T-cell activation antigen p60, ADCADN, alveolus, System, Spectrometry, cDhc, pulmonary alveolus, Dhc64, Respiratory Expiration, gas, CG17962, organ system, Nitro-Oxidative, respiratory system, Respiratory Tracts, metastatic, wide, airway, Su(Gl)77, Aldehyde, Dmel_CG13885, Dm-NK2, HMW MAP, Oxidative Stress Injury, DNA, time, l(3)S050920, CD69, Platelets, Oxidative Damage, systema respiratorium, Crbs, AT1G11140, Oxidative Stress, Frs, Effects, Antioxidative, Processes, number, Antioxidative Stress, l(3)64Ca, 2-trans, EA1, far, Spectrum Analyses, broad, MLR-3, body system, l(1)GA100, CG12298, Stresses, period, Cdhc, dNK-2, AIM, frs, Oxidative Nitrative, Crumbs, Stress Injury, DmelCG7507, Mass, Oxidative Cleavages, system, Dhc64c, 3.1, 3.2, early activation antigen CD69, Metabolic Profile, Oxidative Damages, Mass Spectroscopy, air sac, portion of blood, FACT80, CT19912, 0509/20, anatomical systems, Injury, airways, Abstract., Longterm, Metabolomes, Profile, mei-1794, 1384/04, Long-Term, EC6, ESI, l(1)GA122, leukocyte surface antigen Leu-23, Anti oxidative Stress, Oxidative DNA Damage, Antioxidative Stresses, Lab, CG6172, has or lacks parts of type, C-type lectin domain family 2 member C, Nkx2, Long-Term Effect, SRF9, Respiratory Tract, Behaviors, behaviour, l(3)j1B5, Fs(3)Lab, CG42865, whole blood, TRH, Trh, lab, vertebrate blood, 6-trans-farnesyl-diphosphate diphosphate-lyase [(+)-germacrene-A-forming] activity, Atmungssystem, DNMT, Exhalations, Anti-oxidative Stresses, apparatus respiratorius, MCMT, (+)-(10R)-germacrene A synthase activity, Exhaling, CG7507, l(3)07207, mereological quality, STRUBBELIG-RECEPTOR FAMILY 9, BL-AC/P26, Oxidative Nitrative Stress, l(1)1Bf, l(1)VA208, Oxidative Nitrative Stresses, chemical analysis, Long Term Effects, Respiratory Expirations, CRB, Crb, vnd/NK-2, Dynein, connected anatomical system, respiratory tract, BP1081, l(3)S058104, DmelCG6172, Mass Spectrum Analyses, CXXC9, Mass Spectrum, Acceptance, z600, DMZ60MEX, Anti-oxidative Stress, Metabolic, DNA Oxidative Damage, Dub, Cleavage, CG13885, lung alveolus, FCP-A, Longterm Effects, Tract, respiratory alveolus, DmelCG17962, alveoli, sample collection, behavioural response to stimulus, GP32/28, cardinality, Stress, l(3)10512, T160, assay, CG6883, Nitro Oxidative Stress, T19D16.8, SCM, CLEC2C0.00.00.00.00.00trueStandardization procedures for real-time breath analysis by secondary electrospray ionization high-resolution mass spectrometryDespite the attractiveness of breath analysis as a non-invasive means to retrieve relevant metabolic information, its introduction into routine clinical practice remains a challenge. Among all the different analytical techniques available to interrogate exhaled breath, secondary electrospray ionization high-resolution mass spectrometry (SESI-HRMS) offers a number of advantages (e.g., real-time, yet wide, metabolome coverage) that makes it ideal for untargeted and targeted studies. However, so far, SESI-HRMS has relied mostly on lab-built prototypes, making it difficult to standardize breath sampling and subsequent analysis, hence preventing further developments such as multi-center clinical studies. To address this issue, we present here a number of new developments. In particular, we have characterized a new SESI interface featuring real-time readout of critical exhalation parameters such as CO2, exhalation flow rate, and exhaled volume. Four healthy subjects provided breath specimens over a period of 1 month to characterize the stability of the SESI-HRMS system. A first assessment of the repeatability of the system using a gas standard revealed a coefficient of variation (CV) of 2.9%. Three classes of aldehydes, namely 4-hydroxy-2-alkenals, 2-alkenals and 4-hydroxy-2,6-alkedienals―hypothesized to be markers of oxidative stress―were chosen as representative metabolites of interest to evaluate the repeatability and reproducibility of this breath analysis analytical platform. Median and interquartile ranges (IQRs) of CVs for CO2, exhalation flow rate, and exhaled volume were 3.2% (1.5%), 3.1% (1.9%), and 5.0% (4.6%), respectively. Despite the high repeatability observed for these parameters, we observed a systematic decay in the signal during repeated measurements for the shorter fatty aldehydes, which eventually reached a steady state after three/four repeated exhalations. In contrast, longer fatty aldehydes showed a steady behavior, independent of the number of repeated exhalation maneuvers. We hypothesize that this highly molecule-specific and individual-independent behavior may be explained by the fact that shorter aldehydes (with higher estimated blood-to-air partition coefficients; approaching 100) mainly get exchanged in the airways of the respiratory system, whereas the longer aldehydes (with smaller estimated blood-to-air partition coefficients; approaching 10) are thought to exchange mostly in the alveoli. Exclusion of the first three exhalations from the analysis led to a median CV (IQR) of 6.7 % (5.5 %) for the said classes of aldehydes. We found that such intra-subject variability is in general much lower than inter-subject variability (median relative differences between subjects 48.2%), suggesting that the system is suitable to capture such differences. No batch effect due to sampling date was observed, overall suggesting that the intra-subject variability measured for these series of aldehydes was biological rather than technical. High correlations found among the series of aldehydes support this notion. Finally, recommendations for breath sampling and analysis for SESI-HRMS users are provided with the aim of harmonizing procedures and improving future inter-laboratory comparisons.2020-01-112019-01-24MTBLS84230989265