A novel approach for simple statistical analysis of high-resolution mass spectra

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dc.contributor.author Zhang, Yanjun
dc.contributor.author Peräkylä, Otso
dc.contributor.author Yan, Chao
dc.contributor.author Heikkinen, Liine
dc.contributor.author Äijälä, Mikko
dc.contributor.author Dällenbach, Kaspar
dc.contributor.author Zha, Qiaozhi
dc.contributor.author Riva, Matthieu
dc.contributor.author Garmash, Olga
dc.contributor.author Junninen, Heikki
dc.contributor.author Paatero, Pentti
dc.contributor.author Worsnop, Douglas
dc.contributor.author Ehn, Mikael
dc.date.accessioned 2020-02-04T09:03:02Z
dc.date.available 2020-02-04T09:03:02Z
dc.date.issued 2019-07-11
dc.identifier.citation Zhang , Y , Peräkylä , O , Yan , C , Heikkinen , L , Äijälä , M , Dällenbach , K , Zha , Q , Riva , M , Garmash , O , Junninen , H , Paatero , P , Worsnop , D & Ehn , M 2019 , ' A novel approach for simple statistical analysis of high-resolution mass spectra ' , Atmospheric Measurement Techniques , vol. 12 , no. 7 , pp. 3761-3776 . https://doi.org/10.5194/amt-12-3761-2019
dc.identifier.other PURE: 131399513
dc.identifier.other PURE UUID: 338f23ad-184c-45b8-a8f1-928a4caff749
dc.identifier.other WOS: 000474902100002
dc.identifier.other ORCID: /0000-0001-7178-9430/work/68613515
dc.identifier.other ORCID: /0000-0001-7837-967X/work/68616130
dc.identifier.other ORCID: /0000-0002-2089-0106/work/68616155
dc.identifier.other ORCID: /0000-0002-9675-3271/work/68616462
dc.identifier.other ORCID: /0000-0001-6301-7086/work/68617957
dc.identifier.uri http://hdl.handle.net/10138/310950
dc.description.abstract Recent advancements in atmospheric mass spectrometry provide huge amounts of new information but at the same time present considerable challenges for the data analysts. High-resolution (HR) peak identification and separation can be effort- and time-consuming yet still tricky and inaccurate due to the complexity of overlapping peaks, especially at larger mass-to-charge ratios. This study presents a simple and novel method, mass spectral binning combined with positive matrix factorization (binPMF), to address these problems. Different from unit mass resolution (UMR) analysis or HR peak fitting, which represent the routine data analysis approaches for mass spectrometry datasets, binPMF divides the mass spectra into small bins and takes advantage of the positive matrix factorization's (PMF) strength in separating different sources or processes based on different temporal patterns. In this study, we applied the novel approach to both ambient and synthetic datasets to evaluate its performance. It not only succeeded in separating overlapping ions but was found to be sensitive to subtle variations as well. Being fast and reliable, binPMF has no requirement for a priori peak information and can save much time and effort from conventional HR peak fitting, while still utilizing nearly the full potential of HR mass spectra. In addition, we identify several future improvements and applications for binPMF and believe it will become a powerful approach in the data analysis of mass spectra. en
dc.format.extent 16
dc.language.iso eng
dc.relation.ispartof Atmospheric Measurement Techniques
dc.rights cc_by
dc.rights.uri info:eu-repo/semantics/openAccess
dc.subject AEROSOL
dc.subject SPECIATION
dc.subject EMISSION
dc.subject 114 Physical sciences
dc.title A novel approach for simple statistical analysis of high-resolution mass spectra en
dc.type Article
dc.contributor.organization INAR Physics
dc.contributor.organization Institute for Atmospheric and Earth System Research (INAR)
dc.contributor.organization Air quality research group
dc.contributor.organization Doctoral Programme in Atmospheric Sciences
dc.contributor.organization Polar and arctic atmospheric research (PANDA)
dc.description.reviewstatus Peer reviewed
dc.relation.doi https://doi.org/10.5194/amt-12-3761-2019
dc.relation.issn 1867-1381
dc.rights.accesslevel openAccess
dc.type.version publishedVersion

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