Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/30823
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dc.contributor.authorCLAESEN, Jurgen-
dc.contributor.authorVALKENBORG, Dirk-
dc.contributor.authorBURZYKOWSKI, Tomasz-
dc.date.accessioned2020-03-17T13:19:32Z-
dc.date.available2020-03-17T13:19:32Z-
dc.date.issued2020-
dc.date.submitted2020-03-17T12:04:38Z-
dc.identifier.citationJOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, 31 (1) , p. 132 -136-
dc.identifier.issn1044-0305-
dc.identifier.urihttp://hdl.handle.net/1942/30823-
dc.description.abstractDeriving 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.-
dc.language.isoen-
dc.publisherAMER CHEMICAL SOC-
dc.rights2019 American Society for Mass Spectrometry. Published by the American Chemical Society. All rights reserved.-
dc.subject.otherElemental Compositions-
dc.subject.otherMass-Spectrometry-
dc.subject.otherReduction-
dc.subject.otherUtility-
dc.titleA “Refined Hydrogen Rule” and a “Refined Hydrogen and Halogen Rule” for Organic Molecules-
dc.typeJournal Contribution-
dc.identifier.epage136-
dc.identifier.issue1-
dc.identifier.spage132-
dc.identifier.volume31-
local.format.pages9-
local.bibliographicCitation.jcatA1-
dc.description.notesClaesen, 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.-
dc.description.notesjurgen.claesen@sckcen.be-
dc.description.otherClaesen, 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-
local.publisher.place1155 16TH ST, NW, WASHINGTON, DC 20036 USA-
local.type.refereedRefereed-
local.type.specifiedArticle-
dc.identifier.doi10.1021/jasms.9b00064-
dc.identifier.pmid32881509-
dc.identifier.isiWOS:000516075400014-
dc.identifier.eissn1879-1123-
local.provider.typewosris-
local.uhasselt.uhpubyes-
local.uhasselt.internationalyes-
item.fullcitationCLAESEN, Jurgen; VALKENBORG, Dirk & BURZYKOWSKI, Tomasz (2020) A “Refined Hydrogen Rule” and a “Refined Hydrogen and Halogen Rule” for Organic Molecules. In: JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, 31 (1) , p. 132 -136.-
item.fulltextWith Fulltext-
item.validationecoom 2021-
item.contributorCLAESEN, Jurgen-
item.contributorVALKENBORG, Dirk-
item.contributorBURZYKOWSKI, Tomasz-
item.accessRightsRestricted Access-
crisitem.journal.issn1044-0305-
crisitem.journal.eissn1879-1123-
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