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 conferencePosterpeer-review


LC-MS is the method of choice to measure quantitative changes of hundreds of lipids in complex mixtures simultaneously. However,many lipid species are isobaric, resulting inambiguities about the true identity of the lipid in MS1 data. MSn spectra carry the potential to elucidate many structural features of lipid species: the lipid class, their constituent fatty acids, and in most cases the sn-position. However, MSn spectra of a lipid can vary tremendously, because the fragmentation process depends on parameters such as mass spectrometer used, collision energy, and adduct ions. As currently available tools use static databases containing fragment masses,and are as such limited to specific instrumental-setups, we developed a flexible algorithm for automatic identification of lipid structures.

Original languageEnglish
Publication statusPublished - 13 Sept 2017
Event13th Basel Computational Biology Conference - Congress Center Basel , Basel, Switzerland
Duration: 12 Sept 201715 Sept 2017


Conference13th Basel Computational Biology Conference
Abbreviated title[BC]2
Internet address


  • 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


  • BioTechMed-Graz

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