Correction of mass calibration gaps in liquid chromatography-mass spectrometry metabolomics data

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. © The Author 2010. Published by Oxford University Press. All rights reserved.