___ XCMS analysis summary using Workflow4Metabolomics ___

An "xcmsSet" object with 91 samples

Time range: 2.7-1859.4 seconds (0-31 minutes)
Mass range: 70.0284-1863.8464 m/z
Peaks: 2617795 (about 28767 per sample)
Peak Groups: 29669 
Sample classes: Blank, sample, pool 

Feature detection:
 o Peak picking performed on MS1.
 o Scan range limited to  1 - 3706 
Profile settings: method = bin
                  step = 0.1

Memory usage: 479 MB

• To cite the XCMS package in publications use:
  • Smith, C.A. and Want, E.J. and O'Maille, G. and Abagyan,R. and Siuzdak, G.XCMS: Processing mass spectrometry data for metabolite profiling using nonlinear peak alignment, matching and identification, Analytical Chemistry, 78:779-787 (2006)
  • Ralf Tautenhahn, Christoph Boettcher, Steffen Neumann: Highly sensitive feature detection for high resolution LC/MS BMC Bioinformatics, 9:504 (2008)
  • H. Paul Benton, Elizabeth J. Want and Timothy M. D. Ebbels Correction of mass calibration gaps in liquid chromatography-mass spectrometry metabolomics data Bioinformatics, 26:2488 (2010)
• To cite the CAMERA package in publications use:
  • Kuhl, C., Tautenhahn, R., Boettcher, C., Larson, T. R. and Neumann,S. CAMERA: an integrated strategy for compound spectra extraction and annotation of liquid chromatography/mass spectrometry data sets. Analytical Chemistry, 84:283-289 (2012)
• To cite the Workflow4Metabolimics (W4M) project in publications use:
  • Franck Giacomoni, Gildas Le Corguillé, Misharl Monsoor, Marion Landi, Pierre Pericard, Mélanie Pétéra, Christophe Duperier, Marie Tremblay-Franco, Jean-François Martin, Daniel Jacob, Sophie Goulitquer, Etienne A. Thévenot and Christophe Caron (2014). Workflow4Metabolomics: A collaborative research infrastructure for computational metabolomics. Bioinformatics doi:10.1093/bioinformatics/btu813