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

European Journal of Mass Spectrometry - Tập 17 Số 4 - Trang 415-421 - 2011
Dimitrios Tziotis1, Norbert Hertkorn1, Philippe Schmitt‐Kopplin2,1
1Helmholtz Zentrum München, German Research Center for Environmental Health, Institute of Ecological Chemistry, BioGeoChemistry and Analytics, D-85764 Neuherberg, Germany
2Department for Chemical-Technical Analysis Research, Technische Universität München, D-85354 Freising-Weihenstephan, Germany

Tóm tắt

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 12 T 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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Tài liệu tham khảo

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Thông tin xuất bản

European Journal of Mass Spectrometry

Tập 17 Số 4

415-421

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