Deciphering lipid structures based on platform-independent decision rules

Jürgen Hartler, Alexander Triebl, Andreas Ziegl, Martin Trötzmüller, Gerald N Rechberger, Oana Alina Zeleznik, Kathrin A Zierler, Federico Torta, Amaury Cazenave-Gassiot, Markus R Wenk, Alexander Fauland, Craig E Wheelock, Aaron M Armando, Oswald Quehenberger, Qifeng Zhang, Michael JO Wakelam, Guenter Haemmerle, Friedrich Spener, Harald C Köfeler, Gerhard G Thallinger

    Research output: Contribution to journalArticlepeer-review

    Abstract

    We achieve automated and reliable annotation of lipid species and their molecular structures in high-throughput data from chromatography-coupled tandem mass spectrometry using decision rule sets embedded in Lipid Data Analyzer (LDA; http://genome.tugraz.at/lda2). Using various low- and high-resolution mass spectrometry instruments with several collision energies, we proved the method's platform independence. We propose that the software's reliability, flexibility, and ability to identify novel lipid molecular species may now render current state-of-the-art lipid libraries obsolete.

    Original languageEnglish
    Pages (from-to)1171-1174
    JournalNature Methods
    Volume14
    Issue number12
    Early online date23 Oct 2017
    DOIs
    Publication statusPublished - 1 Dec 2017

    Keywords

    • Algorithms
    • Animals
    • Chromatography, Liquid
    • Lipids
    • Liver
    • Mice
    • Molecular Structure
    • Reproducibility of Results
    • Sensitivity and Specificity
    • Tandem Mass Spectrometry
    • Journal Article
    • Lipidomics
    • High-throughput screening
    • Mass spectrometry
    • Software
    • Lipid fragmentation
    • Decision rules

    Fields of Expertise

    • Human- & Biotechnology
    • Information, Communication & Computing

    Treatment code (Nähere Zuordnung)

    • Application

    Cooperations

    • BioTechMed-Graz

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