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Automated deconvolution and deisotoping of electrospray mass spectra
Author(s) -
Wehofsky Marco,
Hoffmann Ralf
Publication year - 2002
Publication title -
journal of mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 1076-5174
DOI - 10.1002/jms.278
Subject(s) - monoisotopic mass , chemistry , mass spectrum , analytical chemistry (journal) , electrospray ionization , ion , mass spectrometry , spectral line , deconvolution , electrospray , ionization , chromatography , physics , organic chemistry , astronomy , optics
Electrospray ionization (ESI) of peptides and proteins produces a series of multiply charged ions with a mass/charge ( m / z ) ratio between 500 and 2000. The resulting mass spectra are crowded by these multiple charge values for each molecular mass and an isotopic cluster for each nominal m / z value. Here, we report a new algorithm simultaneously to deconvolute and deisotope ESI mass spectra from complex peptide samples based on their mass‐dependent isotopic mean pattern. All signals corresponding to one peptide in the sample were reduced to one singly charged monoisotopic peak, thereby significantly reducing the number of signals, increasing the signal intensity and improving the signal‐to‐noise ratio. The mass list produced could be used directly for database searching. The developed algorithm also simplified interpretation of fragment ion spectra of multiply charged parent ions. Copyright © 2002 John Wiley & Sons, Ltd.