Fragment Coverage: Unified Visualization and Quantitative Assessment of MS/MS Fragmentation Supports Metabolite Identification in Macromolecule Drug Metabolism Studies
Paula Cifuentes, Albert Garriga, Fabien Fontaine, Ismael Zamora · 2026
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Description
Paula Cifuentes and co-authors score drug breakdown products by fragment evidence in a 2026 paper. Peptide and nucleotide medicines are growing, and finding how the body chops them up is a required step in development. Mass spectrometry shatters these molecules into fragments, but the spectra grow so complex that readers cannot use all the evidence they hold.
Two new scores measure how much of an expected fragment pattern a candidate metabolite actually shows, at both single-compound and whole-family levels. Across thirty-three data sets, true metabolites scored consistently above false alarms, and the stricter score ranked candidates best. A viewer tool draws the fragments onto the molecule's structure to speed human checking. The work targets fewer missed and phantom metabolites.
Catalog record
| CREATOR | Paula Cifuentes, Albert Garriga, Fabien Fontaine, Ismael Zamora |
|---|---|
| YEAR | 2026 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 45 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |