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

Research output: Contribution to journalArticlepeer-review

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A “Refined Hydrogen Rule” and a “Refined Hydrogen and Halogen Rule” for Organic Molecules. / Claesen, Jürgen; Valkenborg, Dirk; Burzykowski, Tomasz.

In: Journal of Mass Spectrometry, Vol. 31, No. 1, 02.01.2020, p. 132-136.

Research output: Contribution to journalArticlepeer-review

Harvard

Claesen, J, Valkenborg, D & Burzykowski, T 2020, 'A “Refined Hydrogen Rule” and a “Refined Hydrogen and Halogen Rule” for Organic Molecules', Journal of Mass Spectrometry, vol. 31, no. 1, pp. 132-136. https://doi.org/10.1021/jasms.9b00064

APA

Claesen, J., Valkenborg, D., & Burzykowski, T. (2020). A “Refined Hydrogen Rule” and a “Refined Hydrogen and Halogen Rule” for Organic Molecules. Journal of Mass Spectrometry, 31(1), 132-136. https://doi.org/10.1021/jasms.9b00064

Vancouver

Claesen J, Valkenborg D, Burzykowski T. A “Refined Hydrogen Rule” and a “Refined Hydrogen and Halogen Rule” for Organic Molecules. Journal of Mass Spectrometry. 2020 Jan 2;31(1):132-136. https://doi.org/10.1021/jasms.9b00064

Author

Claesen, Jürgen ; Valkenborg, Dirk ; Burzykowski, Tomasz. / A “Refined Hydrogen Rule” and a “Refined Hydrogen and Halogen Rule” for Organic Molecules. In: Journal of Mass Spectrometry. 2020 ; Vol. 31, No. 1. pp. 132-136.

Bibtex - Download

@article{b1b4c04a13bf498a93ce962fe6088f7e,
title = "A “Refined Hydrogen Rule” and a “Refined Hydrogen and Halogen Rule” for Organic Molecules",
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.",
keywords = "hydrogen rule, organic molecules, Refined Hydrogen and Halogen rule",
author = "J{\"u}rgen Claesen and Dirk Valkenborg and Tomasz Burzykowski",
note = "Score=10",
year = "2020",
month = jan,
day = "2",
doi = "10.1021/jasms.9b00064",
language = "English",
volume = "31",
pages = "132--136",
journal = "Journal of Mass Spectrometry",
issn = "1076-5174",
publisher = "Wiley",
number = "1",

}

RIS - Download

TY - JOUR

T1 - A “Refined Hydrogen Rule” and a “Refined Hydrogen and Halogen Rule” for Organic Molecules

AU - Claesen, Jürgen

AU - Valkenborg, Dirk

AU - Burzykowski, Tomasz

N1 - Score=10

PY - 2020/1/2

Y1 - 2020/1/2

N2 - 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.

AB - 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.

KW - hydrogen rule

KW - organic molecules

KW - Refined Hydrogen and Halogen rule

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/37192083

U2 - 10.1021/jasms.9b00064

DO - 10.1021/jasms.9b00064

M3 - Article

VL - 31

SP - 132

EP - 136

JO - Journal of Mass Spectrometry

JF - Journal of Mass Spectrometry

SN - 1076-5174

IS - 1

ER -

ID: 6030147