Machine learning- and multilayer molecular network-assisted screening hunts fentanyl compounds.

ABSTRACT: Fentanyl and its analogs are a global concern, making their accurate identification essential for public health. Here, we introduce Fentanyl-Hunter, a screening platform that uses a machine learning classifier and multilayer molecular network to select and annotate fentanyl compounds using mass spectrometry (MS). Our classification model, based on 772 fentanyl spectra and spectral binning feature engineering, achieved an F₁ score of 0.868 ± 0.02. The multilayer network, based on spectral similarity and paired mass distances, covers more than 87% of known fentanyls. Fentanyl-Hunter identified fentanyl members in biological and environmental samples. During biotransformation, 35 metabolites from four widely consumed fentanyl derivatives were identified. Norfentanyl was the

SUBMITTER: Shi C 

PROVIDER: S-EPMC12412648 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature