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 - Nov 2017
Event	European Summit of Industrial Biotechnology: esib 2017 - Messe, Graz, Austria Duration: 14 Nov 2017 → 16 Nov 2017

Conference

Conference	European Summit of Industrial Biotechnology
Abbreviated title	ESIB 2017
Country/Territory	Austria
City	Graz
Period	14/11/17 → 16/11/17

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 European Summit of Industrial Biotechnology, Graz, Austria.

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', European Summit of Industrial Biotechnology, Graz, Austria, 14/11/17 - 16/11/17.

@conference{cabe1fd5281f4b02ae578cb2835a8fc8,

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 = nov,

language = "English",

note = "European Summit of Industrial Biotechnology : esib 2017, ESIB 2017 ; Conference date: 14-11-2017 Through 16-11-2017",

}

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 - 2017/11

Y1 - 2017/11

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

UR - https://www.nature.com/articles/nmeth.4470

M3 - Poster

T2 - European Summit of Industrial Biotechnology

Y2 - 14 November 2017 through 16 November 2017

ER -

Deciphering lipid structures based on platform-independent decision rules

Abstract

Conference

Keywords

Fields of Expertise

Treatment code (Nähere Zuordnung)

Cooperations

Other files and links

Cite this