MetScribeR: A Semiautomated Tool for Data Processing of In-House LC-MS Metabolite Reference Libraries.

ABSTRACT: One persistent challenge in untargeted metabolomics is the identification of compounds from their mass spectrometry (MS) signal, which is necessary for biological data interpretation. This process can be facilitated by building in-house libraries of metabolite standards containing retention time (RT) information, which is orthogonal and complementary to large, published MS/MS spectra repositories. Creating such libraries can require substantial effort and is time intensive. To streamline this process, we developed metScribeR, an R package with a Shiny application to accelerate the creation of RT and m/z libraries. metScribeR provides an easy, user-friendly interface for peak finding, filtering, and comprehensive quality review of the MS data. Uniquely, metScribeR does not req

SUBMITTER: Tisch AM 

PROVIDER: S-EPMC12687357 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature