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Title: | A “Refined Hydrogen Rule” and a “Refined Hydrogen and Halogen Rule” for Organic Molecules | Authors: | CLAESEN, Jurgen VALKENBORG, Dirk BURZYKOWSKI, Tomasz |
Issue Date: | 2020 | Publisher: | AMER CHEMICAL SOC | Source: | JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, 31 (1) , p. 132 -136 | 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. | Notes: | Claesen, J (reprint author), CEN SCK, Microbiol Unit, Boeretang 200, B-2400 Mol, Belgium.; Claesen, J (reprint author), Hasselt Univ, Data Sci Inst, I BioStat, Hasselt, Belgium. jurgen.claesen@sckcen.be |
Other: | Claesen, J (reprint author), CEN SCK, Microbiol Unit, Boeretang 200, B-2400 Mol, Belgium; Hasselt Univ, Data Sci Inst, I BioStat, Hasselt, Belgium. jurgen.claesen@sckcen.be | Keywords: | Elemental Compositions;Mass-Spectrometry;Reduction;Utility | Document URI: | http://hdl.handle.net/1942/30823 | ISSN: | 1044-0305 | e-ISSN: | 1879-1123 | DOI: | 10.1021/jasms.9b00064 | ISI #: | WOS:000516075400014 | Rights: | 2019 American Society for Mass Spectrometry. Published by the American Chemical Society. All rights reserved. | Category: | A1 | Type: | Journal Contribution | Validations: | ecoom 2021 |
Appears in Collections: | Research publications |
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