ModiFinder: Tandem Mass Spectral Alignment Enables Structural Modification Site Localization.

ABSTRACT: Untargeted tandem mass spectrometry (MS/MS) has become a high-throughput method to measure small molecules in complex samples. One key goal is the transformation of these MS/MS spectra into chemical structures. Computational techniques such as MS/MS library search have enabled the reidentification of known compounds. Analog library search and molecular networking extend this identification to unknown compounds. While there have been advancements in metrics for the similarity of MS/MS spectra of structurally similar compounds, there is still a lack of automated methods to provide site specific information about structural modifications. Here we introduce ModiFinder which leverages the alignment of peaks in MS/MS spectra between structurally related known and unknown small molecules. Specifi

SUBMITTER: Shahneh MRZ 

PROVIDER: S-EPMC11540723 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature