title: Correction of mass calibration gaps in liquid chromatography-mass spectrometry metabolomics data.
abstract: BACKGROUND
  High mass accuracy is an important goal in liquid chromatography-mass spectrometry experiments. Some manufacturers employ a mass calibration system that regularly switches between the analyte and a standard reference compound, and leads to gaps in the analyte data. We present a method for correction of such gaps in global molecular profiling applications such as metabolomics. We demonstrate that it improves peak detection and quantification, successfully recovering the expected number of peaks and intensity distribution in an example metabolomics dataset.
  
  
  METHODS
  Available in XCMS versions 1.23.3 and higher. Distributed via Bioconductor under GNU General Public License. (http://www.bioconductor.org/packages//2.7/bioc/html/xcms.html).
authors.affiliation: Biomolecular Medicine, Department of Surgery and Cancer, Faculty of Medicine, Sir Alexander Fleming Building, Imperial College London, London, SW7 2AZ, UK. hpaul.benton08@imperial.ac.uk
authors.forename: H Paul
authors.initials: HP
authors.lastname: Benton
authors.forename: Elizabeth J
authors.initials: EJ
authors.lastname: Want
authors.forename: Timothy M D
authors.initials: TM
authors.lastname: Ebbels
mesh_terms: D002138:Calibration; D002853:Chromatography, Liquid / Q000592:standards*; D016208:Databases, Factual; D013058:Mass Spectrometry / Q000592:standards*; D055432:Metabolomics / Q000379:methods / Q000592:standards*; D020543:Proteome / Q000032:analysis / Q000737:chemistry
chemical_list: D020543:Proteome