Metabolite Differentiation and Discovery Lab (MeDDL): A New Tool for Biomarker Discovery and Mass Spectral Visualization

The goal of this work was to design and implement a prototype software tool for the visualization and analysis of small molecule metabolite GC−MS and LC−MS data for biomarker discovery. The key features of the Metabolite Differentiation and Discovery Lab (MeDDL) software platform include support for the manipulation of large data sets, tools to provide a multifaceted view of the individual experimental results, and a software architecture amenable to modification and addition of new algorithms and software components. The MeDDL tool, through its emphasis on visualization, provides unique opportunities by combining the following: easy use of both GC−MS and LC−MS data; use of both manufacturer specific data files as well as netCDF (network Common Data Form); preprocessing (peak registration and alignment in both time and mass); powerful visualization tools; and built in data analysis functionality.