Picture of person typing on laptop with programming code visible on the laptop screen

World class computing and information science research at Strathclyde...

The Strathprints institutional repository is a digital archive of University of Strathclyde's Open Access research outputs. Strathprints provides access to thousands of Open Access research papers by University of Strathclyde researchers, including by researchers from the Department of Computer & Information Sciences involved in mathematically structured programming, similarity and metric search, computer security, software systems, combinatronics and digital health.

The Department also includes the iSchool Research Group, which performs leading research into socio-technical phenomena and topics such as information retrieval and information seeking behaviour.

Explore

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

Full text not available in this repository. Request a copy from the Strathclyde author

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.