IodoFinder: Machine Learning-Guided Recognition of Iodinated Chemicals in Nontargeted LC-MS/MS Analysis.

ABSTRACT: Iodinated disinfection byproducts (I-DBPs) pose significant health concerns due to their high toxicity. Current approaches to recognize unknown I-DBPs in mass spectrometry (MS) analysis rely on negative ionization mode, in which the characteristic I^- fragment can be observed in tandem mass spectra (MS/MS). Still, many I-DBPs ionize exclusively in positive ionization mode, where the I^- fragment is absent. To address this gap, this work developed a machine learning-based strategy to recognize iodinated compounds (I-compounds) from their MS/MS in both electrospray positive (ESI+) and negative ionization (ESI-) modes. Investigating over 6000 MS/MS spectra of 381 I-compounds, we first identified five characteristic I-containing neutral losses and one diagnostic I^-

SUBMITTER: Zhao T 

PROVIDER: S-EPMC12396214 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature