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

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

Institut für Computational Biotechnologie (6570)

Publikation: Konferenzbeitrag › Poster

Abstract

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.

Originalsprache	englisch
Publikationsstatus	Veröffentlicht - 13 Sep 2017
Veranstaltung	13^th Basel Computational Biology Conference - Congress Center Basel , Basel, Schweiz Dauer: 12 Sep 2017 → 15 Sep 2017 https://www.bc2.ch/2017

Konferenz

Konferenz	13^th Basel Computational Biology Conference
Kurztitel	[BC]2
Land	Schweiz
Ort	Basel
Zeitraum	12/09/17 → 15/09/17
Internetadresse	https://www.bc2.ch/2017

Fields of Expertise

Human- & Biotechnology
Information, Communication & Computing

Treatment code (Nähere Zuordnung)

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

2017. Postersitzung präsentiert bei 13^th Basel Computational Biology Conference, Basel, Schweiz.

Publikation: Konferenzbeitrag › Poster

Hartler, J, Triebl, A, Ziegl, A, Trötzmüller, M, Rechberger, GN, Zeleznik, OA, Zierler, KA, Torta, F, Cazenave-Gassiot, A, Wenk, MR, Fauland, A, Wheelock, CE, Armando, AM, Quehenberger, O, Zhang, Q, Wakelam, MJO, Haemmerle, G, Spener, F, Köfeler, HC & Thallinger, GG 2017, 'Deciphering lipid structures based on platform-independent decision rules', 13^th Basel Computational Biology Conference, Basel, Schweiz, 12/09/17 - 15/09/17.

Hartler, Jürgen ; Triebl, Alexander ; Ziegl, Andreas ; Trötzmüller, Martin ; Rechberger, Gerald N ; Zeleznik, Oana Alina ; Zierler, Kathrin A ; Torta, Federico ; Cazenave-Gassiot, Amaury ; Wenk, Markus R ; Fauland, Alexander ; Wheelock, Craig E ; Armando, Aaron M ; Quehenberger, Oswald ; Zhang, Qifeng ; Wakelam, Michael JO ; Haemmerle, Guenter ; Spener, Friedrich ; Köfeler, Harald C ; Thallinger, Gerhard G. / Deciphering lipid structures based on platform-independent decision rules. Postersitzung präsentiert bei 13^th Basel Computational Biology Conference, Basel, Schweiz.

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title = "Deciphering lipid structures based on platform-independent decision rules",

abstract = "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.",

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",

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T1 - Deciphering lipid structures based on platform-independent decision rules

AU - Hartler, Jürgen

AU - Triebl, Alexander

AU - Ziegl, Andreas

AU - Trötzmüller, Martin

AU - Rechberger, Gerald N

AU - Zeleznik, Oana Alina

AU - Zierler, Kathrin A

AU - Torta, Federico

AU - Cazenave-Gassiot, Amaury

AU - Wenk, Markus R

AU - Fauland, Alexander

AU - Wheelock, Craig E

AU - Armando, Aaron M

AU - Quehenberger, Oswald

AU - Zhang, Qifeng

AU - Wakelam, Michael JO

AU - Haemmerle, Guenter

AU - Spener, Friedrich

AU - Köfeler, Harald C

AU - Thallinger, Gerhard G

PY - 2017/9/13

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N2 - 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.

AB - 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.

KW - Algorithms

KW - Animals

KW - Chromatography, Liquid

KW - Lipids

KW - Liver

KW - Mice

KW - Molecular Structure

KW - Reproducibility of Results

KW - Sensitivity and Specificity

KW - Tandem Mass Spectrometry

KW - Journal Article

KW - Lipidomics

KW - High-throughput screening

KW - Mass spectrometry

KW - Software

KW - Lipid fragmentation

KW - Decision rules

M3 - Poster

ER -