Trackable and scalable LC-MS metabolomics data processing using asari

Metabolomics holds the promise to measure and quantify small molecules comprehensively in biological systems, and LC-MS (liquid chromatography coupled mass spectrometry) has become the leading technology in the field. Significant challenges still exist in the computational processing of data from LC-MS metabolomic experiments into metabolite features, including provenance and reproducibility of the current software tools. We present here asari, a new open-source software tool for LC-MS metabolomics data processing. Asari is designed with a set of new algorithmic framework and data structures, and all steps are explicitly trackable. It offers substantial improvement of computational performance over current tools, and is highly scalable.