Although direct structural information may not always be available, specific structural details, such as the presence of function groups, can be obtained from MS/MS spectra using SIRIUS. These molecular fingerprints serve as crucial inputs for other predictive models, such as toxicity predictions, even when the exact identity of a compound is unknown.
A. Canchola et al. Environ. Int. (2025) doi: 10.1016/j.envint.2025.109404
