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

作者：Boris Peter Koch, Thorsten Dittmar · 发表于：Rapid Communications in Mass Spectrometry · 年份：2015 · DOI：10.1002/rcm.7433 · 被引用次数：558 · 研究领域：Molecular spectroscopy and chirality、Synthesis and Properties of Aromatic Compounds、Analytical Chemistry and Chromatography

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]