Multispectrum ModiFinder Site Localization Performance.

ABSTRACT: Tandem mass spectrometry (MS/MS) is a powerful technique for structural identification of small molecules, yet a significant portion of MS/MS spectra from untargeted experiments remain unidentifiable through spectrum library matching. ModiFinder, a computational tool, tackles this issue by predicting the site of chemical modifications on known analogs of the unidentified compounds using MS/MS data. However, ModiFinder's performance is limited by insufficient peak data and fragmentation annotation ambiguities. In this study, we investigate how incorporating MS/MS spectra from multiple collision energies and mass spectrometry adducts can enhance ModiFinder's localization accuracy. Using a data set from Agilent Technologies comprising 2150 data-rich compounds (five times larger than previousl

SUBMITTER: Shahneh MRZ 

PROVIDER: S-EPMC12227169 | biostudies-literature | 2025 May

REPOSITORIES: biostudies-literature