FIORA: Local neighborhood-based prediction of compound mass spectra from single fragmentation events.

ABSTRACT: Non-targeted metabolomics holds great promise for advancing precision medicine and biomarker discovery. However, identifying compounds from tandem mass spectra remains a challenging task due to the incomplete nature of spectral reference libraries. Augmenting these libraries with simulated mass spectra can provide the necessary references to resolve unmatched spectra, but generating high-quality data is difficult. In this study, we present FIORA, an open-source graph neural network designed to simulate tandem mass spectra. Our main contribution lies in utilizing the molecular neighborhood of bonds to learn breaking patterns and derive fragment ion probabilities. FIORA not only surpasses state-of-the-art fragmentation algorithms, ICEBERG and CFM-ID, in prediction quality, but also facilitat

SUBMITTER: Nowatzky Y 

PROVIDER: S-EPMC11889238 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature