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

Scheltema, R.A. and Kamleh, M.A. and Wildridge, D. and Ebikeme, Charles and Watson, D.G. and Barrett, Michael P. and Jansen, Ritsert 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. ISSN 1615-9853

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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: Article
ID code: 12965
Keywords: mass calibration, high resolution, mass spectrometry, metabolomics, software, pharmacology, Therapeutics. Pharmacology, Pharmacy and materia medica, Microbiology, Biochemistry, Molecular Biology
Subjects: Medicine > Therapeutics. Pharmacology
Medicine > Pharmacy and materia medica
Science > Microbiology
Department: Faculty of Science > Strathclyde Institute of Pharmacy and Biomedical Sciences
Related URLs:
    Depositing user: Ms Ann Barker-Myles
    Date Deposited: 27 Aug 2009 10:09
    Last modified: 04 Sep 2014 23:00
    URI: http://strathprints.strath.ac.uk/id/eprint/12965

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