傅里叶变换离子回旋共振
质谱
元素分析
离子回旋共振
化学
质谱法
傅里叶变换
分子
分析化学(期刊)
谱线
离子
回旋加速器
无机化学
物理
色谱法
环境化学
有机化学
量子力学
天文
作者
Dimitrios Tziotis,Norbert Hertkorn,Philippe Schmitt‐Kopplin
摘要
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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