Abstract
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 language | English |
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Pages (from-to) | 132-136 |
Number of pages | 5 |
Journal | Journal of Mass Spectrometry |
Volume | 31 |
Issue number | 1 |
DOIs | |
State | Published - 2 Jan 2020 |