title: Metabolite differentiation and discovery lab (MeDDL): a new tool for biomarker discovery and mass spectral visualization.
abstract: 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.
authors.affiliation: Counter Proliferation Branch, Biosciences and Protection Division, Human Effectiveness Directorate, Air Force Research Laboratory, Wright-Patterson AFB, Dayton, Ohio 45433-5707, USA. claude.grigsby@wpafb.af.mil
authors.forename: Claude C
authors.initials: CC
authors.lastname: Grigsby
authors.forename: Mateen M
authors.initials: MM
authors.lastname: Rizki
authors.forename: Louis A
authors.initials: LA
authors.lastname: Tamburino
authors.forename: Rhonda L
authors.initials: RL
authors.lastname: Pitsch
authors.forename: Pavel A
authors.initials: PA
authors.lastname: Shiyanov
authors.forename: David R
authors.initials: DR
authors.lastname: Cool
mesh_terms: D000465:Algorithms; D000818:Animals; D015415:Biomarkers / Q000032:analysis; D002849:Chromatography, Gas; D002853:Chromatography, Liquid; D003196:Computer Graphics; D008297:Male; D013058:Mass Spectrometry / Q000379:methods*; D025341:Principal Component Analysis; D051381:Rats; D012984:Software
chemical_list: D015415:Biomarkers