A “Refined Hydrogen Rule” and a “Refined Hydrogen and Halogen Rule” for Organic Molecules

Jürgen Claesen, Dirk Valkenborg, Tomasz Burzykowski

    Research outputpeer-review


    Deriving chemical formulas of organic molecules, based on spectral information, with heuristic rules is a commonly recurring task. The computational effort and the potentially extensive list of candidate formulas put a strain on the downstream analysis. In this paper, we introduce a set of redefined heuristics based on the hydrogen and halogen rules that reduce the computational burden and the number of candidate formulas for organic molecules, such as peptides and lipids.
    Original languageEnglish
    Pages (from-to)132-136
    Number of pages5
    JournalJournal of Mass Spectrometry
    Issue number1
    StatePublished - 2 Jan 2020

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