Correction of mass calibration gaps in liquid chromatography-mass spectrometry metabolomics data.
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).
Benton
H Paul
HP
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
Want
Elizabeth J
EJ
Ebbels
Timothy M D
TM
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
D020543:Proteome