From mass to structure: an aromaticity index for high‐resolution mass data of natural organic matter

Abstract Recent progress in Fourier transform ion cyclotron resonance mass spectrometry (FTICRMS) has provided extensive molecular mass data for complex natural organic matter (NOM). Structural information can be deduced solely from the molecular masses for ions with extreme molecular element ratios, in particular low H/C ratios, which are abundant in thermally altered NOM (e.g. black carbon). In this communication we propose a general aromaticity index (AI) and two threshold values as unequivocal criteria for the existence of either aromatic (AI > 0.5) or condensed aromatic structures (AI ≥ 0.67) in NOM. AI can be calculated from molecular formulae which are derived from exact molecular masses of naturally…

• DA
  Deutscher Akademischer Austauschdienst
• DF
  Deutsche Forschungsgemeinschaft
• NO
  National Oceanic and Atmospheric Administration
• AC
  American Chemical Society Petroleum Research Fund