Integrative open workflow for confident annotation and molecular networking of metabolomics MSE/DIA data.

ABSTRACT: Liquid chromatography coupled with high-resolution mass spectrometry data-independent acquisition (LC-HRMS/DIA), including MSE, enable comprehensive metabolomics analyses though they pose challenges for data processing with automatic annotation and molecular networking (MN) implementation. This motivated the present proposal, in which we introduce DIA-IntOpenStream, a new integrated workflow combining open-source software to streamline MSE data handling. It provides 'in-house' custom database construction, allows the conversion of raw MSE data to a universal format (.mzML) and leverages open software (MZmine 3 and MS-DIAL) all advantages for confident annotation and effective MN data interpretation. This pipeline significantly enhances the accessibility, reliability and reproducibility of

SUBMITTER: Katchborian-Neto A 

PROVIDER: S-EPMC10849173 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature