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

Institute of Computational Biotechnology (6570)

Research output: Contribution to conference › Poster › peer-review

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.

Original language	English
Publication status	Published - 13 Sept 2017
Event	13^th Basel Computational Biology Conference - Congress Center Basel , Basel, Switzerland Duration: 12 Sept 2017 → 15 Sept 2017 https://www.bc2.ch/2017

Conference

Conference	13^th Basel Computational Biology Conference
Abbreviated title	[BC]2
Country/Territory	Switzerland
City	Basel
Period	12/09/17 → 15/09/17
Internet address	https://www.bc2.ch/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

Cite this

Hartler, J., Triebl, A., Ziegl, A., Trötzmüller, M., Rechberger, G. N., Zeleznik, O. A., Zierler, K. A., Torta, F., Cazenave-Gassiot, A., Wenk, M. R., Fauland, A., Wheelock, C. E., Armando, A. M., Quehenberger, O., Zhang, Q., Wakelam, M. JO., Haemmerle, G., Spener, F., Köfeler, H. C., & Thallinger, G. G. (2017). Deciphering lipid structures based on platform-independent decision rules. Poster session presented at 13^th Basel Computational Biology Conference, Basel, Switzerland.

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, Switzerland, 12/09/17 - 15/09/17.

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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",

author = "J{\"u}rgen Hartler and Alexander Triebl and Andreas Ziegl and Martin Tr{\"o}tzm{\"u}ller and Rechberger, {Gerald N} and Zeleznik, {Oana Alina} and Zierler, {Kathrin A} and Federico Torta and Amaury Cazenave-Gassiot and Wenk, {Markus R} and Alexander Fauland and Wheelock, {Craig E} and Armando, {Aaron M} and Oswald Quehenberger and Qifeng Zhang and Wakelam, {Michael JO} and Guenter Haemmerle and Friedrich Spener and K{\"o}feler, {Harald C} and Thallinger, {Gerhard G}",

year = "2017",

month = sep,

day = "13",

language = "English",

note = "13<sup>th</sup> Basel Computational Biology Conference, [BC]2 ; Conference date: 12-09-2017 Through 15-09-2017",

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TY - CONF

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

Y1 - 2017/9/13

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

T2 - 13<sup>th</sup> Basel Computational Biology Conference

Y2 - 12 September 2017 through 15 September 2017

ER -