Automating the Analysis of Untargeted LC/MS Metabolomics Data

Untargeted metabolomics measures metabolites in samples to find those that correlate with subgroups (e.g., disease or healthy tissue). Current analysis pipelines are time consuming and require analysts to make ad hoc subjective decisions. Software developed by our group automates the analysis, removes subjective decision making, and runs fast. Linear models are added which introduces a larger class of biostatistical models and methods for researchers.