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The Wasserstein Distance as a Dissimilarity Measure for Mass Spectra with Application to Spectral Deconvolution

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cris.lastimport.scopus2024-02-12T20:07:58Z
dc.abstract.enWe propose a new approach for the comparison of mass spectra using a metric known in the computer science under the name of Earth Mover's Distance and in mathematics as the Wasserstein distance. We argue that this approach allows for natural and robust solutions to various problems in the analysis of mass spectra. In particular, we show an application to the problem of deconvolution, in which we infer proportions of several overlapping isotopic envelopes of similar compounds. Combined with the previously proposed generator of isotopic envelopes, IsoSpec, our approach works for a wide range of masses and charges in the presence of several types of measurement inaccuracies. To reduce the computational complexity of the solution, we derive an effective implementation of the Interior Point Method as the optimization procedure. The software for mass spectral comparison and deconvolution based on Wasserstein distance is available at https://github.com/mciach/wassersteinms.
dc.affiliationUniwersytet Warszawski
dc.conference.countryFinlandia
dc.conference.datefinish2018-08-22
dc.conference.datestart2018-08-20
dc.conference.placeHelsinki
dc.conference.seriesWorkshop on Algorithms in Bioinformatics
dc.conference.seriesWorkshop on Algorithms in Bioinformatics
dc.conference.seriesshortcutWABI
dc.conference.shortcutWABI 2018
dc.conference.weblinkhttp://algo2018.hiit.fi/wabi/
dc.contributor.authorMiasojedow, Błażej
dc.contributor.authorCiach, Michał Aleksander
dc.contributor.authorNiemyska, Wanda
dc.contributor.authorMajewski, Szymon
dc.contributor.authorGambin, Anna
dc.contributor.authorStartek, Michał
dc.date.accessioned2024-01-26T10:51:46Z
dc.date.available2024-01-26T10:51:46Z
dc.date.issued2018
dc.description.financeNie dotyczy
dc.identifier.doi10.4230/LIPICS.WABI.2018.25
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/123317
dc.identifier.weblinkhttp://drops.dagstuhl.de/opus/volltexte/2018/9327/
dc.languageeng
dc.pbn.affiliationcomputer and information sciences
dc.relation.pages25:1--25:21
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.subject.enMass spectrometry
dc.subject.enTandem mass spectrometry
dc.subject.enWasserstein distance
dc.subject.enEarth mover's distance
dc.subject.enSimilarity measure
dc.subject.enJaccard score
dc.subject.enTanimoto similarity
dc.titleThe Wasserstein Distance as a Dissimilarity Measure for Mass Spectra with Application to Spectral Deconvolution
dc.typeJournalArticle
dspace.entity.typePublication