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

2015/12/02 by Boris Koch, B. P. Koch, T. Dittmar +1 · 10 citations
Chemistry · #Analytical Chemistry and Chromatography #Molecular spectroscopy and chirality #Synthesis and Properties of Aromatic Compounds

paper · pdf · doi:10.1002/rcm.7433

openalex publication_date 2015/12/02 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/29

Abstract

For the calculation of the Aromaticity Index (AI) all functional groups that potentially contribute Double Bond Equivalents (DBE) through bonds between carbon and heteroelements are subtracted from the original molecular formula. DBEAI is the DBE of the resulting molecular core, and CAI is the respective number of carbon atoms. AI is the DBEAI to CAI ratio. This error in Eqn. 3 does not affect the figures, interpretations and conclusions. Erratum written by: T. Dittmar, Carl von Ossietzky University Oldenburg, Institute for Chemistry and Biology of the Marine Environment (ICBM), 26129 Oldenburg, Germany. E-mail: [email protected]

Cited by

• Variations in oxygenated and nitrogen-containing primary organic compounds based on the fuel type and burning condition in stove emissions
• Signatures of Arctic Change: Molecular‐Level Composition and Bioavailability of Shifting Dissolved Organic Matter Sources
• Refining resolution settings for analysis of dissolved organic matter in varied natural environments by Fourier‐transform ion cyclotron resonance mass spectrometry
• Chemical signatures of microbial life in an ecological end-member: Shifting hydroclimate and sediment fluxes influence DOM biogeochemistry in Lake Fryxell, a permanently ice-covered lake in the McMurdo Dry Valleys of Antarctica
• Tracking the history of polycyclic aromatic compounds in London through a River Thames sediment core and ultrahigh resolution mass spectrometry
• The Emergence and Promise of Functional Chemogeography of Organic Matter
• Pan‐Arctic Riverine Dissolved Organic Matter: Synchronous Molecular Stability, Shifting Sources and Subsidies
• Spatial distribution of composition and chemodiversity of surface water dissolved organic matter (DOM) over the upper reach of the Changjiang River
• From Retention Time to Functional Group Assignment: A Chemical Database‐Driven Approach for High‐Resolution Mass Data of Marine Dissolved Organic Matter
• Terrestrial Organic Matter Inputs Modulate Methane Emissions from a Mega-Reservoir

Related

• From mass to structure: an aromaticity index for high‐resolution mass data of natural organic matter
• Plotting Calibration Curve Using Biosynthetic Specifically Labeled Compounds for Accurate Mass Isotopomer Analysis
• Revised group additivity parameters for the enthalpies of formation of oxygen-containing organic compounds
• The Calculated Electronic Spectra and Structures of Some Cyclic Conjugated Hydrocarbons1,2
• Equilibrium acidities and homolytic bond dissociation energies of the acidic carbon-hydrogen bonds in N-substituted trimethylammonium and pyridinium cations