{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,2]],"date-time":"2026-07-02T22:40:46Z","timestamp":1783032046672,"version":"3.54.6"},"reference-count":21,"publisher":"Oxford University Press (OUP)","issue":"2","license":[{"start":{"date-parts":[[2016,10,2]],"date-time":"2016-10-02T00:00:00Z","timestamp":1475366400000},"content-version":"vor","delay-in-days":2876,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc\/2.0\/uk\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2009,1,15]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:p>Motivation: High-resolution mass spectrometry (MS) is among the most widely used technologies in metabolomics. Metabolites participate in almost all cellular processes, but most metabolites still remain uncharacterized. Determination of the sum formula is a crucial step in the identification of an unknown metabolite, as it reduces its possible structures to a hopefully manageable set.<\/jats:p>\n               <jats:p>Results: We present a method for determining the sum formula of a metabolite solely from its mass and the natural distribution of its isotopes. Our input is a measured isotope pattern from a high resolution mass spectrometer, and we want to find those molecules that best match this pattern. Our method is computationally efficient, and results on experimental data are very promising: for orthogonal time-of-flight mass spectrometry, we correctly identify sum formulas for &amp;gt;90% of the molecules, ranging in mass up to 1000 Da.<\/jats:p>\n               <jats:p>Availability: SIRIUS is available under the LGPL license at http:\/\/bio.informatik.uni-jena.de\/sirius\/<\/jats:p>\n               <jats:p>Contact: \u00a0anton.pervukhin@minet.uni-jena.de<\/jats:p>\n               <jats:p>Supplementary information: \u00a0Supplementary data are available at Bioinformatics online.<\/jats:p>","DOI":"10.1093\/bioinformatics\/btn603","type":"journal-article","created":{"date-parts":[[2008,11,18]],"date-time":"2008-11-18T01:13:50Z","timestamp":1226970830000},"page":"218-224","source":"Crossref","is-referenced-by-count":313,"title":["SIRIUS: decomposing isotope patterns for metabolite identification"],"prefix":"10.1093","volume":"25","author":[{"given":"Sebastian","family":"B\u00f6cker","sequence":"first","affiliation":[{"name":"1 Lehrstuhl f\u00fcr Bioinformatik, Friedrich-Schiller-Universit\u00e4t Jena, 07743 Jena, 2Organische Chemie I, Fakult\u00e4t f\u00fcr Chemie, Universit\u00e4t Bielefeld, 33501 Bielefeld and 3AG Genominformatik, Technische Fakult\u00e4t, Universit\u00e4t Bielefeld, 33501 Bielefeld, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Matthias C.","family":"Letzel","sequence":"additional","affiliation":[{"name":"1 Lehrstuhl f\u00fcr Bioinformatik, Friedrich-Schiller-Universit\u00e4t Jena, 07743 Jena, 2Organische Chemie I, Fakult\u00e4t f\u00fcr Chemie, Universit\u00e4t Bielefeld, 33501 Bielefeld and 3AG Genominformatik, Technische Fakult\u00e4t, Universit\u00e4t Bielefeld, 33501 Bielefeld, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zsuzsanna","family":"Lipt\u00e1k","sequence":"additional","affiliation":[{"name":"1 Lehrstuhl f\u00fcr Bioinformatik, Friedrich-Schiller-Universit\u00e4t Jena, 07743 Jena, 2Organische Chemie I, Fakult\u00e4t f\u00fcr Chemie, Universit\u00e4t Bielefeld, 33501 Bielefeld and 3AG Genominformatik, Technische Fakult\u00e4t, Universit\u00e4t Bielefeld, 33501 Bielefeld, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Anton","family":"Pervukhin","sequence":"additional","affiliation":[{"name":"1 Lehrstuhl f\u00fcr Bioinformatik, Friedrich-Schiller-Universit\u00e4t Jena, 07743 Jena, 2Organische Chemie I, Fakult\u00e4t f\u00fcr Chemie, Universit\u00e4t Bielefeld, 33501 Bielefeld and 3AG Genominformatik, Technische Fakult\u00e4t, Universit\u00e4t Bielefeld, 33501 Bielefeld, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"286","published-online":{"date-parts":[[2008,11,17]]},"reference":[{"key":"2023013110013268600_B1","doi-asserted-by":"crossref","first-page":"129","DOI":"10.1016\/j.nuclphysa.2003.11.003","article-title":"The AME2003 atomic mass evaluation (ii): Tables, graphs, and references.","volume":"729","author":"Audi","year":"2003","journal-title":"Nucl. 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