SIRIUS 4: a rapid tool for turning tandem mass spectra into metabolite structure information

Simple item page
dc.contributorAalto-yliopistofi
dc.contributorAalto Universityen
dc.contributor.authorDührkop, Kaien_US
dc.contributor.authorFleischauer, Markusen_US
dc.contributor.authorLudwig, Marcusen_US
dc.contributor.authorAksenov, Alexander A.en_US
dc.contributor.authorMelnik, Alexey V.en_US
dc.contributor.authorMeusel, Marvinen_US
dc.contributor.authorDorrestein, Pieter C.en_US
dc.contributor.authorRousu, Juhoen_US
dc.contributor.authorBöcker, Sebastianen_US
dc.contributor.departmentDepartment of Computer Scienceen
dc.contributor.groupauthorHelsinki Institute for Information Technology (HIIT)en
dc.contributor.groupauthorProfessorship Rousu Juhoen
dc.contributor.groupauthorComputer Science - Computational Life Sciences (CSLife)en
dc.contributor.organizationFriedrich Schiller University Jenaen_US
dc.contributor.organizationUniversity of California, San Diegoen_US
dc.date.accessioned2019-05-06T09:13:44Z
dc.date.available2019-05-06T09:13:44Z
dc.date.embargoinfo:eu-repo/date/embargoEnd/2019-10-01en_US
dc.date.issued2019-04-01en_US
dc.description.abstractMass spectrometry is a predominant experimental technique in metabolomics and related fields, but metabolite structural elucidation remains highly challenging. We report SIRIUS 4 (https://bio.informatik.uni-jena.de/sirius/), which provides a fast computational approach for molecular structure identification. SIRIUS 4 integrates CSI:FingerID for searching in molecular structure databases. Using SIRIUS 4, we achieved identification rates of more than 70% on challenging metabolomics datasets.en
dc.description.versionPeer revieweden
dc.format.extent4
dc.format.extent299-302
dc.format.mimetypeapplication/pdfen_US
dc.identifier.citationDührkop, K, Fleischauer, M, Ludwig, M, Aksenov, A A, Melnik, A V, Meusel, M, Dorrestein, P C, Rousu, J & Böcker, S 2019, ' SIRIUS 4 : a rapid tool for turning tandem mass spectra into metabolite structure information ', Nature Methods, vol. 16, no. 4, pp. 299-302 . https://doi.org/10.1038/s41592-019-0344-8en
dc.identifier.doi10.1038/s41592-019-0344-8en_US
dc.identifier.issn1548-7091
dc.identifier.otherPURE UUID: 6d8bc33b-5968-4824-8542-2183b9ff886den_US
dc.identifier.otherPURE ITEMURL: https://research.aalto.fi/en/publications/6d8bc33b-5968-4824-8542-2183b9ff886den_US
dc.identifier.otherPURE LINK: http://www.scopus.com/inward/record.url?scp=85063635731&partnerID=8YFLogxKen_US
dc.identifier.otherPURE FILEURL: https://research.aalto.fi/files/32997691/SCI_Duhrkop_Fleischauer_Sirius_4_Turning_tandem.pdfen_US
dc.identifier.urihttps://aaltodoc.aalto.fi/handle/123456789/37688
dc.identifier.urnURN:NBN:fi:aalto-201905062808
dc.language.isoenen
dc.publisherNature Publishing Group
dc.relation.ispartofseriesNature Methodsen
dc.relation.ispartofseriesVolume 16, issue 4en
dc.rightsopenAccessen
dc.titleSIRIUS 4: a rapid tool for turning tandem mass spectra into metabolite structure informationen
dc.typeA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessäfi

Files

Collections

[article-cris] Perustieteiden korkeakoulu / SCI