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

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.

Publication year:2020

Keywords:Elemental Compositions, Mass-Spectrometry, Reduction, Utility

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CSS-citation score:1

Authors:International

Authors from:Government, Higher Education, Private

Accessibility:Closed