H Paul Benton1, Elizabeth J Want, Timothy M D Ebbels. 1. 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
Abstract
MOTIVATION: 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. AVAILABILITY AND IMPLEMENTATION: 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).
MOTIVATION: 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. AVAILABILITY AND IMPLEMENTATION: 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: Shaoqun Zhou; Karl A Kremling; Nonoy Bandillo; Annett Richter; Ying K Zhang; Kevin R Ahern; Alexander B Artyukhin; Joshua X Hui; Gordon C Younkin; Frank C Schroeder; Edward S Buckler; Georg Jander Journal: Plant Cell Date: 2019-03-28 Impact factor: 11.277
Authors: Christopher C Thornburg; John R Britt; Jason R Evans; Rhone K Akee; James A Whitt; Spencer K Trinh; Matthew J Harris; Jerell R Thompson; Teresa L Ewing; Suzanne M Shipley; Paul G Grothaus; David J Newman; Joel P Schneider; Tanja Grkovic; Barry R O'Keefe Journal: ACS Chem Biol Date: 2018-06-13 Impact factor: 5.100
Authors: William M B Edmands; Lauren Petrick; Dinesh K Barupal; Augustin Scalbert; Mark J Wilson; Jeffrey K Wickliffe; Stephen M Rappaport Journal: Anal Chem Date: 2017-03-27 Impact factor: 6.986
Authors: Kelly H Telu; Xinjian Yan; William E Wallace; Stephen E Stein; Yamil Simón-Manso Journal: Rapid Commun Mass Spectrom Date: 2016-03-15 Impact factor: 2.419