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

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http://hdl.handle.net/10138/310950

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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

Title: A novel approach for simple statistical analysis of high-resolution mass spectra
Author: Zhang, Yanjun; Peräkylä, Otso; Yan, Chao; Heikkinen, Liine; Äijälä, Mikko; Dällenbach, Kaspar; Zha, Qiaozhi; Riva, Matthieu; Garmash, Olga; Junninen, Heikki; Paatero, Pentti; Worsnop, Douglas; Ehn, Mikael
Contributor: University of Helsinki, INAR Physics
University of Helsinki, Institute for Atmospheric and Earth System Research (INAR)
University of Helsinki, INAR Physics
University of Helsinki, INAR Physics
University of Helsinki, Institute for Atmospheric and Earth System Research (INAR)
University of Helsinki, Institute for Atmospheric and Earth System Research (INAR)
University of Helsinki, Doctoral Programme in Atmospheric Sciences
University of Helsinki, INAR Physics
University of Helsinki, INAR Physics
University of Helsinki, INAR Physics
University of Helsinki, INAR Physics
University of Helsinki, INAR Physics
University of Helsinki, INAR Physics
Date: 2019-07-11
Language: eng
Number of pages: 16
Belongs to series: Atmospheric Measurement Techniques
ISSN: 1867-1381
URI: http://hdl.handle.net/10138/310950
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.
Subject: POSITIVE MATRIX FACTORIZATION
VOLATILE ORGANIC-COMPOUNDS
SOURCE APPORTIONMENT
ESTIMATING UNCERTAINTY
MULTILINEAR ENGINE
PARTICULATE MATTER
AEROSOL
SPECTROMETER
SPECIATION
EMISSION
114 Physical sciences
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