Structural characterization of organic aerosol using Fourier transform ion cyclotron resonance mass spectrometry: Aromaticity equivalent approach

Abstract

The advantage of employing this parameter is that X(c) would have a constant value for each proposed core structure regardless of the degree of alkylation, and thus visual representation and structural interpretations of the spectra become advantageous for characterizing and comparing complex samples. In addition, the proposed parameter complements the AI classification and identification of aromatic and condensed aromatic structures in complex matrices.

Impact of anthropogenic and biogenic sources on the seasonal variation in the molecular composition of urban organic aerosols: a field and laboratory study using ultra-high-resolution mass spectrometry

“…10, S4). These values are consistent with aqueous SOA from syringol-guaiacol-phenol formed through the reaction with hydroxyl radicals and excited states of organic compounds (Yu et al, 2014). Since wood burning is a known emitter of such compounds, it seems probable that the aged woodburning emissions consisted of oxidation products of phe- nolic compounds (Schauer et al, 2001;Bruns et al, 2016Bruns et al, , 2017.…”

Nontarget analysis of Murchison soluble organic matter by high‐field NMR spectroscopy and FTICR mass spectrometry

“…Here, ring diagrams depict the computed percentage of condensed aromatic rings, single aromatic benzene rings as well as alicyclic and acyclic aliphatics using the recently introduced aromaticity equivalent approach (n = 1 and m = 1), which applies to unsaturated molecules of high aliphaticity. [27] Bottom panel: mass-edited H/C ratios. Depiction of complex mixtures in NMR spectroscopy and FTICR mass spectrometry FTICR mass spectra are projections of (isomeric) chemical structures onto a highly resolved mass axis, and the mass resolution of the resulting quantized compositional space [23] is retained even for the most complex organic mixtures conceivable.…”

The CM carbonaceous chondrite regolith Diepenveen

“…Figure shows the calculated aromaticity equivalent X c , defined recently as a new parameter calculated from the assigned molecular formulas to better characterize the aromatic and condensed aromatic compounds (Yassine et al. ). X c is complementary to the aromaticity index and is calculated from X c = (3 [DBE − ( m N O + n N S )] − 2)/(DBE − [ m N O + n N S ]), where DBE is the double‐bond equivalent and m and n correspond to the fraction of oxygen (N O ) and sulfur (N S ) atoms involved in π‐bond structures of a compound (Kourtchev et al.…”

“…Organo-magnesium compounds were found recently as indicators of thermal metamorphism, i.e., are almost not seen in very pristine material but highly abundant in higher temperature altered materials (Ruf et al 2017). Figure 18 shows the calculated aromaticity equivalent X c , defined recently as a new parameter calculated from the assigned molecular formulas to better characterize the aromatic and condensed aromatic compounds (Yassine et al 2014). X c is complementary to the aromaticity index and is calculated…”