MetabCombiner 2.0: Disparate Multi-Dataset Feature Alignment for LC-MS Metabolomics.

ABSTRACT: Liquid chromatography-high-resolution mass spectrometry (LC-HRMS), as applied to untargeted metabolomics, enables the simultaneous detection of thousands of small molecules, generating complex datasets. Alignment is a crucial step in data processing pipelines, whereby LC-MS features derived from common ions are assembled into a unified matrix amenable to further analysis. Variability in the analytical factors that influence liquid chromatography separations complicates data alignment. This is prominent when aligning data acquired in different laboratories, generated using non-identical instruments, or between batches from large-scale studies. Previously, we developed metabCombiner for aligning disparately acquired LC-MS metabolomics datasets. Here, we report significant upgrades to metabCo

SUBMITTER: Habra H 

PROVIDER: S-EPMC10891690 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature