Journal
EUROPEAN JOURNAL OF MASS SPECTROMETRY
Volume 17, Issue 4, Pages 415-421Publisher
IM PUBLICATIONS
DOI: 10.1255/ejms.1135
Keywords
Kendrick; FT-ICR; mass spectrometry; visualisation; network analysis; compositional; functional; mass difference; natural organic matter; NOM; secondary organic aerosol; SOA; fragment analysis
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We propose a novel computational and visual approach for the analysis of high-field Fourier transform ion cyclotron resonance mass spectra (FT-ICR-MS) based on successive and multiple atomic and Kendrick analogous mass difference analyses. Compositional networks based on elemental compositions and functional networks based on selected functional group equivalents enable improved assignment options of elemental composition and classification of organic complexity with tuneable validation windows. The approach is demonstrated through the analysis of a 12T FT-ICR mass spectrum of an intricate water-soluble extract of a secondary organic aerosol with a previously established abundance in CHNOS molecules.
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