A Novel Peak‐Shape Aware Approach for Mass Alignment in Mass Spectrometry
This paper presents a novel algorithm to reduce relative mass misalignment for mass spectrometry, validated on an extensive dataset. Thanks to the use of profile data, the peak shapes contribute to the computation of the warping function, and the warping function is approximated in a robust manner. An open-source Python implementation of the proposed methodology will be made accessible on GitHub: https://github.com/VanhemelThomas/psalign.
Authors
- Bart De Moor (ORCID: https://orcid.org/0000-0002-1154-5028)
- Tim Hendriks (ORCID: https://orcid.org/0000-0003-2922-2953)
- Eva Cuypers (ORCID: https://orcid.org/0000-0002-6411-2461)
- Melanie Nijs (ORCID: https://orcid.org/0000-0001-9154-7543)
- Thomas Vanhemel (ORCID: https://orcid.org/0009-0003-3306-2101)
- Angeliki Birmpili (ORCID: https://orcid.org/0009-0006-7505-0557)
Institutions
- University of Antwerp (BE)
- Institute of Electrical and Electronics Engineers (US)
- Maastricht University (NL)
- KU Leuven (BE)
Publication Details
- Journal
- Rapid Communications in Mass Spectrometry
- Published
- 2025-11-30
- DOI
- https://doi.org/10.1002/rcm.10172
- Primary Topic
- Mass Spectrometry Techniques and Applications
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Agentschap Innoveren en Ondernemen
- Vlaams Supercomputer Centrum
- European Commission
- Fonds Wetenschappelijk Onderzoek
- KU Leuven
- FOD Volksgezondheid, Veiligheid van de Voedselketen en Leefmilieu
- Vlaamse regering
- Interreg Vlaanderen-Nederland
- Universitaire Ziekenhuizen Leuven, KU Leuven
- Interreg