title: Kendrick-analogous network visualisation of ion cyclotron resonance Fourier transform mass spectra: improved options for the assignment of elemental compositions and the classification of organic molecular complexity.
abstract: Here, we propose a novel computational and visual approach for the analysis of high field Fourier transform ion cyclotron resonance mass spectra (FTICR/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 groups equivalents enable improved assignment options of elemental composition and classification of organic complexity with tunable validation windows. The approach is demonstrated through the analysis of a 12T FTICR mass spectrum of an intricate water soluble extract of a secondary organic aerosol with a previously established abundance in CHNOS molecules.
authors: D
authors: D
authors: Tziotis
authors: N
authors: N
authors: Hertkorn
authors: Ph
authors: P
authors: Schmitt-Kopplin
mesh_terms: D000336:Aerosols / Q000032:analysis* / Q000145:classification; D002439:Cefotaxime / Q000032:analysis*; D017357:Cyclotrons; D005583:Fourier Analysis; D007477:Ions; D013058:Mass Spectrometry; D009930:Organic Chemicals / Q000032:analysis* / Q000145:classification*; D021241:Spectrometry, Mass, Electrospray Ionization; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*; D014732:Vibration
chemical_list: D000336:Aerosols; D007477:Ions; D009930:Organic Chemicals; D002439:Cefotaxime