MS<sup>n</sup>Lib: efficient generation of open multi-stage fragmentation mass spectral libraries.
Where this comes from
- Record sourced from PubMed, PMID 40954295.
- Also identified by DOI 10.1038/s41592-025-02813-0 and PMC identifier 12510872.
- Licence recorded as CC BY.
- The licence permits redistribution, so the abstract is shown in full and the full text is available from the publisher.
Abstract
Untargeted high-resolution mass spectrometry is a key tool in clinical metabolomics, natural product discovery and exposomics, with compound identification remaining the major bottleneck. Currently, the standard workflow applies spectral library matching against tandem mass spectrometry (MS<sup>2</sup>) fragmentation data. Multi-stage fragmentation (MS<sup>n</sup>) yields more profound insights into substructures, enabling validation of fragmentation pathways; however, the community lacks open MS<sup>n</sup> reference data of diverse natural products and other chemicals. Here we describe MS<sup>n</sup>Lib, a machine learning-ready open resource of >2 million spectra in MS<sup>n</sup> trees of 30,008 unique small molecules, built with a high-throughput data acquisition and processing pipeline in the open-source software mzmine.
Medical subject headings
- Software
- Tandem Mass Spectrometry
- Metabolomics
- Small Molecule Libraries
- Mass Spectrometry