20 February 2024
Forschungszentrum Jülich
Europe/Berlin timezone

Open Source Tools and FAIR Data Formats for Mass Spectrometry Lipidomics

20 Feb 2024, 10:45
1h
Lecture hall of the central library (Forschungszentrum Jülich)

Lecture hall of the central library

Forschungszentrum Jülich

Forschungszentrum Jülich GmbH Wilhelm-Johnen-Straße 52428, Jülich Germany

Speaker

Nils Hoffmann (IBG-5, Forschungszentrum Jülich GmbH)

Description

The Lipidomics Informatics for Life Science (LIFS) consortium, part of the German Network for Bioinformatics Infrastructure (de.NBI), pioneers advancements in lipidomics workflows through the development of a comprehensive suite of tools.

LipidCreator facilitates targeted LC-MS/MS assay generation and seamlessly integrates with Skyline for method file generation and data processing on state-of-the-art mass spectrometers from major vendors. LipidXplorer enables vendor-agnostic processing of untargeted, shotgun lipidomics data, allowing users to define custom lipid fragment patterns and rules using the mass spectrometry fragment query language (MFQL). Goslin is a polyglot grammar-based parsing and conversion library, harmonizing and mapping different lipid nomenclatures to the latest endorsed by LIPID MAPS and the lipidomics standards initiative (LSI). Finally, LUX Score, extended by LIFS, and its successor, LipidSpace, offer qualitative lipidome comparisons and similarity calculations. LipidSpace further facilitates interactive quantitative comparison of lipidomes on matching structural hierarchy levels, serving as an effective tool for post-hoc analysis, comparison, and visualization of published lipidomics data.

Collaborating with HUPO-PSI MS, we introduced mzTab-M, a tabular reporting format now widely supported by metabolomics and lipidomics tools and repositories. Simultaneously, we are standardizing the mzQC data format to capture typical and user-defined QC metrics for mass spectrometry experiments in proteomics, metabolomics, and lipidomics.

In summary, the LIFS consortium's comprehensive suite of tools, including LipidCreator, LipidXplorer, Goslin, LUX Score, and LipidSpace, empowers high-throughput, quantitative lipidomics. Our commitment to FAIR data principles ensures seamless data handling, submission, and integration, furthering the accessibility and interoperability of lipidomics research.

Authors Hoffmann, Nils[a,b]; Kopczynski, Dominik[b]; Miranda, Jacobo[c]; Shevchenko, Andrej[c]; al Machot, Fadi[d]; Krause, Daniel[e]; Schwudke, Dominik[e,f,g]; Ahrends, Robert[b]
Affiliation [a] IBG-5, Forschungszentrum Jülich GmbH, Jülich, Germany; [b] Analytical Chemistry, Universität Wien, Vienna, Austria; [c] Max Planck Institute of Molecular Cell Biology and Genetics, Dresden, Germany; [d] Norwegian University of Life Sciences, As, Norway; [e] Division of Bioanalytical Chemistry, Research Center Borstel - Leibniz Lung Center, Borstel, Germany; [f] German Center for Infection Research, Thematic Translational Unit Tuberculosis, Partner Site Hamburg-Lübeck-Borstel-Riems, Borstel, Germany; [g] German Center for Lung Research (DZL), Airway Research Center North (ARCN), Research Center Borstel - Leibniz Lung Center, Borstel, Germany
Consent Yes

Primary author

Nils Hoffmann (IBG-5, Forschungszentrum Jülich GmbH)

Co-authors

Dr Andrej Shevchenko (Max Planck Institute of Molecular Cell Biology and Genetics, Dresden, Germany) Daniel Krause (Forschungszentrum Borstel - Research Center Borstel, Borstel, Germany) Dr Dominik Kopczynski (Analytical Chemistry, Universität Wien, Vienna, Austria) Dr Dominik Schwudke (Research Center Borstel - Leibniz Lung Center, Borstel, Germany) Prof. Fadi al Machot (Norwegian University of Life Sciences, As, Norway) Dr Jacobo Miranda (Max Planck Institute of Molecular Cell Biology and Genetics, Dresden, Germany) Prof. Robert Ahrends (Analytical Chemistry, Universität Wien, Vienna, Austria)

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