{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,17]],"date-time":"2026-08-17T23:08:49Z","timestamp":1787008129588,"version":"build-2736575974"},"reference-count":29,"publisher":"IOP Publishing","issue":"4","license":[{"start":{"date-parts":[[2020,7,16]],"date-time":"2020-07-16T00:00:00Z","timestamp":1594857600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0"},{"start":{"date-parts":[[2020,7,16]],"date-time":"2020-07-16T00:00:00Z","timestamp":1594857600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/iopscience.iop.org\/info\/page\/text-and-data-mining"}],"funder":[{"DOI":"10.13039\/501100001711","name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung","doi-asserted-by":"crossref","award":["320030_173168"],"award-info":[{"award-number":["320030_173168"]}],"id":[{"id":"10.13039\/501100001711","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":["iopscience.iop.org"],"crossmark-restriction":false},"short-container-title":["J. Breath Res."],"published-print":{"date-parts":[[2020,10,1]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Breath analysis by secondary electrospray ionization high-resolution mass spectrometry (SESI-HRMS) has potential for clinical diagnosis and drug monitoring. However, there is still a lack of benchmarking data that shows the capability of this technique and allows comparability with other breath analysis techniques. In this regard, the goal of this study was the identification of volatile compounds upon ingestion of a specific peppermint oil capsule to get benchmark data for real-time breath analysis with SESI-HRMS. This was done in the framework of a consortium set up by the International Association of Breath Research (IABR), aimed at comparing several analytical instruments for breath analysis.<\/jats:p>\n                  <jats:p>Breath temporal profiles of two subjects were analyzed with SESI-HRMS before and after ingestion of a peppermint oil capsule. The measurements were performed at two different locations using identical SESI-HRMS platforms to allow for comparability and benchmarking. Remarkably, along with the four major compounds (monoterpenes\/cineole, menthone, menthofuran and menthol) reported by other members of the consortium, we detected 57 additional features significantly associated (\u03c1 &gt; 0.8) with the peppermint oil capsule, suggesting that this relatively simple intervention might trigger a more complex metabolic cascade than initially expected. This observation was made on both sites. Additional replicate experiments for one of the subjects suggested that a core of 35\u201340 unique molecules are consistently detected in exhaled breath upon ingestion of the capsule. In addition, we illustrate the analytical capabilities of real-time SESI-HRMS\/MS to assist in the identification of unknown compounds. The results outlined herein showcase the performance of SESI-HRMS and enable comparison with other breath analysis techniques. Along with that, they strengthen the potential of this analytical technique for non-invasive drug monitoring and clinical diagnostic purposes.<\/jats:p>","DOI":"10.1088\/1752-7163\/ab9f8b","type":"journal-article","created":{"date-parts":[[2020,7,21]],"date-time":"2020-07-21T04:13:32Z","timestamp":1595304812000},"page":"046001","update-policy":"https:\/\/doi.org\/10.1088\/crossmark-policy","source":"Crossref","is-referenced-by-count":31,"title":["Real-time breath analysis of exhaled compounds upon peppermint oil ingestion by secondary electrospray ionization-high resolution mass spectrometry: technical aspects"],"prefix":"10.1088","volume":"14","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9708-1200","authenticated-orcid":false,"given":"Amanda","family":"Gisler","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2278-0779","authenticated-orcid":false,"given":"Jiayi","family":"Lan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5682-0708","authenticated-orcid":false,"given":"Kapil Dev","family":"Singh","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jakob","family":"Usemann","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Urs","family":"Frey","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5211-4358","authenticated-orcid":false,"given":"Renato","family":"Zenobi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5602-2880","authenticated-orcid":false,"given":"Pablo","family":"Sinues","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"266","published-online":{"date-parts":[[2020,7,16]]},"reference":[{"key":"jbrab9f8bbib1","doi-asserted-by":"publisher","DOI":"10.1088\/1752-7163\/aa9ee3","article-title":"Translating secondary electrospray ionization-high-resolution mass spectrometry to the clinical environment","volume":"12","author":"Singh","year":"2018","journal-title":"J. Breath Res."},{"key":"jbrab9f8bbib2","doi-asserted-by":"publisher","first-page":"2227","DOI":"10.4155\/bio.12.193","article-title":"A workflow for the metabolomic\/metabonomic investigation of exhaled breath using thermal desorption GC-MS","volume":"4","author":"Guallar-Hoyas","year":"2012","journal-title":"Bioanalysis"},{"key":"jbrab9f8bbib3","doi-asserted-by":"publisher","first-page":"10321","DOI":"10.1021\/ac402298v","article-title":"Continuous real time breath gas monitoring in the clinical environment by proton-transfer-reaction-time-of-flight-mass spectrometry","volume":"85","author":"Trefz","year":"2013","journal-title":"Anal. Chem."},{"key":"jbrab9f8bbib4","doi-asserted-by":"publisher","DOI":"10.1088\/1752-7155\/7\/1\/017106","article-title":"A quantitative study of the influence of inhaled compounds on their concentrations in exhaled breath","volume":"7","author":"Spanel","year":"2013","journal-title":"J. Breath Res."},{"key":"jbrab9f8bbib5","doi-asserted-by":"publisher","first-page":"145","DOI":"10.1016\/j.chroma.2005.01.055","article-title":"Detection of human metabolites using multi-capillary columns coupled to ion mobility spectrometers","volume":"1084","author":"Ruzsanyi","year":"2005","journal-title":"J. Chromatogr. A"},{"key":"jbrab9f8bbib6","doi-asserted-by":"publisher","first-page":"5052","DOI":"10.1039\/C7AY01121K","article-title":"Secondary electrospray ionization proceeds via gas-phase chemical ionization","volume":"9","author":"Rioseras","year":"2017","journal-title":"Anal. Methods"},{"key":"jbrab9f8bbib7","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1002\/9780470027318.a9607","author":"Li","year":"2020"},{"key":"jbrab9f8bbib8","doi-asserted-by":"publisher","first-page":"301","DOI":"10.1002\/rcm.7794","article-title":"Direct human breath analysis by secondary nano-electrospray ionization ultrahigh-resolution mass spectrometry: importance of high mass resolution and mass accuracy","volume":"31","author":"Li","year":"2017","journal-title":"Rapid Commun. Mass Spectrom."},{"key":"jbrab9f8bbib9","doi-asserted-by":"publisher","first-page":"854","DOI":"10.1021\/acs.analchem.8b03517","article-title":"headspace gas monitoring of gut microbiota using targeted and globally optimized targeted secondary electrospray ionization mass spectrometry","volume":"91","author":"Li","year":"2019","journal-title":"Anal. Chem."},{"key":"jbrab9f8bbib10","doi-asserted-by":"publisher","first-page":"2468","DOI":"10.1021\/acs.analchem.7b00795","article-title":"Reaching a vapor sensitivity of 0.01 parts per quadrillion in the screening of large volume freight","volume":"90","author":"Zamora","year":"2018","journal-title":"Anal. Chem."},{"key":"jbrab9f8bbib11","doi-asserted-by":"publisher","first-page":"12108","DOI":"10.1021\/acs.analchem.8b03029","article-title":"Differentiating antibiotic-resistant staphylococcus aureus using secondary electrospray ionization tandem mass spectrometry","volume":"90","author":"Li","year":"2018","journal-title":"Anal. Chem."},{"key":"jbrab9f8bbib12","doi-asserted-by":"publisher","first-page":"11514","DOI":"10.1021\/acs.jpca.5b08929","article-title":"Vapor pressure of hexamethylene triperoxide diamine (HMTD) estimated using secondary electrospray ionization mass spectrometry","volume":"119","author":"Aernecke","year":"2015","journal-title":"J. Phys. Chem. A"},{"key":"jbrab9f8bbib13","doi-asserted-by":"publisher","first-page":"412","DOI":"10.1016\/j.fm.2012.12.008","article-title":"Detection of Escherichia coli via VOC profiling using secondary electrospray ionization-mass spectrometry (SESI-MS)","volume":"34","author":"Zhu","year":"2013","journal-title":"Food Microbiol."},{"key":"jbrab9f8bbib14","doi-asserted-by":"publisher","first-page":"e2664","DOI":"10.3791\/2664","article-title":"Characterizing bacterial volatiles using secondary electrospray ionization mass spectrometry (SESI-MS)","volume":"52","author":"Bean","year":"2011","journal-title":"J. Vis. Exp."},{"key":"jbrab9f8bbib15","doi-asserted-by":"publisher","first-page":"306","DOI":"10.1039\/b918899a","article-title":"Optimisation of secondary electrospray ionisation (SESI) for the trace determination of gas-phase volatile organic compounds","volume":"135","author":"Dillon","year":"2010","journal-title":"Analyst"},{"key":"jbrab9f8bbib16","doi-asserted-by":"publisher","first-page":"6068","DOI":"10.1021\/ac034349r","article-title":"Secondary ionization of chemical warfare agent simulants: atmospheric pressure ion mobility time-of-flight mass spectrometry","volume":"75","author":"Steiner","year":"2003","journal-title":"Anal. Chem."},{"key":"jbrab9f8bbib17","doi-asserted-by":"publisher","first-page":"396","DOI":"10.1021\/ac9907235","article-title":"Secondary electrospray ionization ion mobility spectrometry\/mass spectrometry of illicit drugs","volume":"72","author":"Wu","year":"2000","journal-title":"Anal. Chem."},{"key":"jbrab9f8bbib18","doi-asserted-by":"publisher","first-page":"4883","DOI":"10.1007\/s00216-019-01764-8","article-title":"Standardization procedures for real-time breath analysis by secondary electrospray ionization high-resolution mass spectrometry","volume":"411","author":"Singh","year":"2019","journal-title":"Anal. Bioanal. Chem."},{"key":"jbrab9f8bbib19","doi-asserted-by":"publisher","DOI":"10.1088\/1752-7163\/ab26e2","article-title":"Proton transfer reaction time-of-flight mass spectrometric measurements of volatile compounds contained in peppermint oil capsules of relevance to real-time pharmacokinetic breath studies","volume":"13","author":"Malaskova","year":"2019","journal-title":"J. Breath Res."},{"key":"jbrab9f8bbib20","doi-asserted-by":"publisher","first-page":"2534","DOI":"10.1093\/bioinformatics\/btn323","article-title":"ProteoWizard: open source software for rapid proteomics tools development","volume":"24","author":"Kessner","year":"2008","journal-title":"Bioinformatics"},{"key":"jbrab9f8bbib21","doi-asserted-by":"publisher","first-page":"1325","DOI":"10.4155\/bio-2016-0045","article-title":"Real-time monitoring of exhaled volatiles using atmospheric pressure chemical ionization on a compact mass spectrometer","volume":"8","author":"Heaney","year":"2016","journal-title":"Bioanalysis"},{"key":"jbrab9f8bbib22","doi-asserted-by":"crossref","first-page":"289","DOI":"10.1111\/j.2517-6161.1995.tb02031.x","article-title":"Controlling the false discovery rate: a practical and powerful approach to multiple testing","volume":"57","author":"Benjamini","year":"1995","journal-title":"J. R. Stat. Soc."},{"key":"jbrab9f8bbib23","doi-asserted-by":"publisher","first-page":"105","DOI":"10.1186\/1471-2105-8-105","article-title":"Seven golden rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry","volume":"8","author":"Kind","year":"2007","journal-title":"BMC Bioinf."},{"key":"jbrab9f8bbib24","doi-asserted-by":"publisher","first-page":"267","DOI":"10.1080\/10942912.2018.1453839","article-title":"Quantity and chemical composition of essential oil of peppermint (Mentha \u00d7 piperita L.) leaves under different drying methods","volume":"21","author":"Beigi","year":"2018","journal-title":"Int. J. Food Prop."},{"key":"jbrab9f8bbib25","doi-asserted-by":"publisher","first-page":"537","DOI":"10.1002\/jssc.201500247","article-title":"Enhanced resolution of Mentha piperita volatile fraction using a novel medium-polarity ionic liquid gas chromatography stationary phase","volume":"39","author":"Ragonese","year":"2016","journal-title":"J. Sep. Sci."},{"key":"jbrab9f8bbib26","doi-asserted-by":"publisher","first-page":"1175","DOI":"10.1007\/s00204-016-1751-6","article-title":"R-Limonene metabolism in humans and metabolite kinetics after oral administration","volume":"91","author":"Schmidt","year":"2017","journal-title":"Arch. Toxicol."},{"key":"jbrab9f8bbib27","doi-asserted-by":"publisher","first-page":"287","DOI":"10.1016\/j.jasms.2008.10.006","article-title":"Secondary electrospray ionization (SESI) of ambient vapors for explosive detection at concentrations below parts per trillion","volume":"20","author":"Mart\u00ednez-Lozano","year":"2009","journal-title":"J. Am. Soc. Mass Spectrom."},{"key":"jbrab9f8bbib28","doi-asserted-by":"publisher","first-page":"2146","DOI":"10.1021\/ac60206a048","article-title":"A mass scale based on CH2 = 14.0000 for high resolution mass spectrometry of organic compounds","volume":"35","author":"Kendrick","year":"1963","journal-title":"Anal. Chem."},{"key":"jbrab9f8bbib29","article-title":"Monitoring peppermint washout in the breath metabolome by secondary electrospray ionization-high resolution mass spectrometry","author":"Lan","year":"2020","journal-title":"J. Breath Res."}],"container-title":["Journal of Breath Research"],"original-title":[],"link":[{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/1752-7163\/ab9f8b\/pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/1752-7163\/ab9f8b","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/1752-7163\/ab9f8b","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/1752-7163\/ab9f8b\/pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/1752-7163\/ab9f8b\/pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/1752-7163\/ab9f8b\/pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/1752-7163\/ab9f8b","content-type":"text\/html","content-version":"vor","intended-application":"similarity-checking"},{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/1752-7163\/ab9f8b\/pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,8,10]],"date-time":"2024-08-10T08:41:40Z","timestamp":1723279300000},"score":1,"resource":{"primary":{"URL":"https:\/\/iopscience.iop.org\/article\/10.1088\/1752-7163\/ab9f8b"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,7,16]]},"references-count":29,"journal-issue":{"issue":"4","published-online":{"date-parts":[[2020,7,16]]},"published-print":{"date-parts":[[2020,10,1]]}},"URL":"https:\/\/doi.org\/10.1088\/1752-7163\/ab9f8b","relation":{},"ISSN":["1752-7155","1752-7163"],"issn-type":[{"value":"1752-7155","type":"print"},{"value":"1752-7163","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,7,16]]},"assertion":[{"value":"Real-time breath analysis of exhaled compounds upon peppermint oil ingestion by secondary electrospray ionization-high resolution mass spectrometry: technical aspects","name":"article_title","label":"Article Title"},{"value":"Journal of Breath Research","name":"journal_title","label":"Journal Title"},{"value":"paper","name":"article_type","label":"Article Type"},{"value":"\u00a9 2020 The Author(s). Published by IOP Publishing Ltd","name":"copyright_information","label":"Copyright Information"},{"value":"2020-01-20","name":"date_received","label":"Date Received","group":{"name":"publication_dates","label":"Publication dates"}},{"value":"2020-06-23","name":"date_accepted","label":"Date Accepted","group":{"name":"publication_dates","label":"Publication dates"}},{"value":"2020-07-16","name":"date_epub","label":"Online publication date","group":{"name":"publication_dates","label":"Publication dates"}}]}}