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Increasing the mass accuracy of high‐resolution LC‐MS data using background ions – a case study on the LTQ‐Orbitrap
Author(s) -
Scheltema Richard A.,
Kamleh Anas,
Wildridge David,
Ebikeme Charles,
Watson David G.,
Barrett Michael P.,
Jansen Ritsert C.,
Breitling Rainer
Publication year - 2008
Publication title -
proteomics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.26
H-Index - 167
eISSN - 1615-9861
pISSN - 1615-9853
DOI - 10.1002/pmic.200800314
Subject(s) - orbitrap , mass spectrometry , metabolomics , resolution (logic) , chemistry , proteomics , hybrid mass spectrometer , calibration , analytical chemistry (journal) , biological system , chromatography , computer science , data mining , selected reaction monitoring , tandem mass spectrometry , artificial intelligence , mathematics , statistics , biology , biochemistry , gene
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.