Increasing the mass accuracy of high-resolution LC-MS data using background ions - a case study on the LTQ-Orbitrap

Scheltema, R.A., Kamleh, A., Wildridge, D., Ebikeme, C., Watson, D.G., Barrett, M. , Jansen, R.C. and Breitling, R. (2008) Increasing the mass accuracy of high-resolution LC-MS data using background ions - a case study on the LTQ-Orbitrap. Proteomics, 8(22), pp. 4647-4656. (doi:10.1002/pmic.200800314)

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Publisher's URL: http://dx.doi.org/10.1002/pmic.200800314

Abstract

With the advent of a new generation of high-resolution mass spectrometers, the fields of proteomics and metabolomics have gained powerful new tools. In this paper, we demonstrate a novel computational method that improves the mass accuracy of the LTQ-Orbitrap mass spectrometer from an initial +/-1-2 ppm, obtained by the standard software, to an absolute median of 0.21 ppm (SD 0.21 ppm). With the increased mass accuracy it becomes much easier to match mass chromatograms in replicates and different sample types, even if compounds are detected at very low intensities. The proposed method exploits the ubiquitous presence of background ions in LC-MS profiles for accurate alignment and internal mass calibration, making it applicable for all types of MS equipment. The accuracy of this approach will facilitate many downstream systems biology applications, including mass-based molecule identification, ab initio metabolic network reconstruction, and untargeted metabolomics in general.

Item Type:Articles
Status:Published
Refereed:Yes
Glasgow Author(s) Enlighten ID:Breitling, Professor Rainer and Barrett, Professor Michael
Authors: Scheltema, R.A., Kamleh, A., Wildridge, D., Ebikeme, C., Watson, D.G., Barrett, M., Jansen, R.C., and Breitling, R.
Subjects:Q Science > QH Natural history > QH345 Biochemistry
College/School:College of Medical Veterinary and Life Sciences > Institute of Infection Immunity and Inflammation
College of Medical Veterinary and Life Sciences > Institute of Molecular Cell and Systems Biology
Journal Name:Proteomics
ISSN:1615-9853
ISSN (Online):1615-9861
Published Online:20 October 2008

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