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

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      Publication Details (including relevant citation   information):

      Analytical Chemistry 2010; 82, 4386-4395    


      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.

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