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Perspectives in computational mass spectrometry: recent developments and key challenges
Open accessPublished version of a preprint
Abstract
Summary: Mass spectrometry (MS) is a cornerstone technology in modern molecular biology, powering diverse applications across proteomics, metabolomics, lipidomics, glycomics, and beyond. As the field continues to evolve, rapid advancements in instrumentation, acquisition strategies, machine learning, and scalable computing have reshaped the landscape of computational MS. This perspective reviews recent developments and highlights key challenges, including data harmonization, statistical confidence estimation, repository-scale analysis, multi-omics integration, and privacy in clinical MS. We also discuss the increasing importance of machine learning and the need to build corresponding literacy within the community. Finally, we reflect on the role of the Computational Mass Spectrometry (CompMS) Community of Special Interest of the International Society for Computational Biology in supporting collaboration, innovation, and knowledge exchange. With MS-based technologies now central to both basic and translational research, continued investment in robust and reproducible computational methods will be essential to realize their full potential.
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Metadata
- Authors
- Sachsenberg, T., Pino, L. K., Brunet, M., Bludau, I., Kohlbacher, O., Vizcaino, J. A., & Bittremieux, W.
- Affiliations
- University of Tübingen (DE)
- Talus Bio , Seattle, WA 98122,
- Université de Sherbrooke (CA)
- University Hospital Heidelberg (DE)
- Universitätsklinikum Tübingen (DE)
- European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI) , Hinxton CB10 1SD,
- University of Antwerp (BE)
- Corresponding author
- Bittremieux, Wout
- ORCID
- Venue
- Bioinformatics Advances
- Publisher
- Oxford University Press (OUP)
- Published
- 2024-12-26
- Volume
- 5
- Issue
- 1
- Pages
- vbaf301-vbaf301
- ISSN
- 2635-0041 (ISSN-L)
- PMC
- PMC12715313
- OpenAlex
- W4417501327
- Cited by
- 6
- References
- 13
- Citations by year
- 2026: 6
- FWCI
- 0.75
- Type
- journal article
- Language
- en
- Open access
- gold
- doi.org
- Locations
- Bioinformatics Advances (publishedVersion, cc-by)
- ChemRxiv (acceptedVersion, cc-by)
- PubMed (publishedVersion)
- PubMed Central (publishedVersion, cc-by)
- Universitätsbibliothek Tübingen
- Funders
- University of Antwerp’s Research Fund
- Research Foundation—Flanders (G087625N, G0AHY25N)
- Federal Ministry of Research, Technology and Space in the frame of de.NBI/ELIXIR-DE (W-DE.NBI-022)
- Ministry of Science, Research and Arts Baden-Württemberg
- EMBL core funding
- Wellcome (223745/Z/21/Z)
- BBSRC (BB/W000156/1, BB/Y513829/1, BB/X001911/1, BB/V018779/1)
- EPSRC (EP/Y035984/1)
- Chan Zuckerberg Initiative (2024–350548)
- Topics
- Physical Sciences › Chemistry › Spectroscopy › Advanced Proteomics Techniques and Applications
- Physical Sciences › Chemistry › Spectroscopy › Mass Spectrometry Techniques and Applications
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Metabolomics and Mass Spectrometry Studies
- Keywords
- multi-omics integration, proteomics, metabolomics, lipidomics, glycomics
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Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
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