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Pre-processing liquid chromatography/high-resolution mass spectrometry data: Extracting pure mass spectra by deconvolution from the invariance of isotopic distribution

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Author: Krishnan, S. · Verheij, E.E.R. · Bas, R.C. · Hendriks, M.W.B. · Hankemeier, T. · Thissen, U. · Coulier, L.
Source:Rapid Communications in Mass Spectrometry, 9, 27, 917-923
Identifier: 471996
doi: doi:10.1002/rcm.6517
Keywords: Biology · Biomedical Innovation · Healthy Living · Life Life Triskelion BV · MSB - Microbiology and Systems Biology QS - Quality & Safety TARA - Toxicology and Risk Assessment · EELS - Earth, Environmental and Life Sciences TNO Bedrijven


RATIONALE Mass spectra obtained by deconvolution of liquid chromatography/high-resolution mass spectrometry (LC/HRMS) data can be impaired by non-informative mass-over-charge (m/z) channels. This impairment of mass spectra can have significant negative influence on further post-processing, like quantification and identification. METHODS A metric derived from the knowledge of errors in isotopic distribution patterns, and quality of the signal within a pre-defined mass chromatogram block, has been developed to pre-select all informative m/z channels. RESULTS This procedure results in the clean-up of deconvoluted mass spectra by maintaining the intensity counts from m/z channels that originate from a specific compound/molecular ion, for example, molecular ion, adducts, 13C-isotopes, multiply charged ions and removing all m/z channels that are not related to the specific peak. The methodology has been successfully demonstrated for two sets of high-resolution LC/MS data. CONCLUSIONS The approach described is therefore thought to be a useful tool in the automatic processing of LC/HRMS data. It clearly shows the advantages compared to other approaches like peak picking and de-isotoping in the sense that all information is retained while non-informative data is removed automatically. Copyright © 2013 John Wiley & Sons, Ltd. Copyright © 2013 John Wiley & Sons, Ltd.