Peak-tracking algorithm for use in comprehensive two-dimensional liquid chromatography - Application to monoclonal-antibody peptides.

Autor: Molenaar SRA; van 't Hoff Institute for Molecular Sciences, Analytical Chemistry Group, University of Amsterdam, Science Park 904, 1098 XH Amsterdam, the Netherlands; Centre for Analytical Sciences Amsterdam (CASA), the Netherlands. Electronic address: S.R.A.Molenaar@uva.nl., Dahlseid TA; Department of Chemistry, Gustavus Adolphus College, Saint Peter, MN 56082, United States., Leme GM; Department of Chemistry, Gustavus Adolphus College, Saint Peter, MN 56082, United States., Stoll DR; Department of Chemistry, Gustavus Adolphus College, Saint Peter, MN 56082, United States., Schoenmakers PJ; van 't Hoff Institute for Molecular Sciences, Analytical Chemistry Group, University of Amsterdam, Science Park 904, 1098 XH Amsterdam, the Netherlands; Centre for Analytical Sciences Amsterdam (CASA), the Netherlands., Pirok BWJ; van 't Hoff Institute for Molecular Sciences, Analytical Chemistry Group, University of Amsterdam, Science Park 904, 1098 XH Amsterdam, the Netherlands; Centre for Analytical Sciences Amsterdam (CASA), the Netherlands.
Jazyk: angličtina
Zdroj: Journal of chromatography. A [J Chromatogr A] 2021 Feb 22; Vol. 1639, pp. 461922. Date of Electronic Publication: 2021 Jan 21.
DOI: 10.1016/j.chroma.2021.461922
Abstrakt: A peak-tracking algorithm was developed for use in comprehensive two-dimensional liquid chromatography coupled to mass spectrometry. Chromatographic peaks were tracked across two different chromatograms, utilizing the available spectral information, the statistical moments of the peaks and the relative retention times in both dimensions. The algorithm consists of three branches. In the pre-processing branch, system peaks are removed based on mass spectra compared to low intensity regions and search windows are applied, relative to the retention times in each dimension, to reduce the required computational power by elimination unlikely pairs. In the comparison branch, similarity between the spectral information and statistical moments of peaks within the search windows is calculated. Lastly, in the evaluation branch extracted-ion-current chromatograms are utilized to assess the validity of the pairing results. The algorithm was applied to peptide retention data recorded under varying chromatographic conditions for use in retention modelling as part of method optimization tools. Moreover, the algorithm was applied to complex peptide mixtures obtained from enzymatic digestion of monoclonal antibodies. The algorithm yielded no false positives. However, due to limitations in the peak-detection algorithm, cross-pairing within the same peaks occurred and six trace compounds remained falsely unpaired.
Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
(Copyright © 2021 The Authors. Published by Elsevier B.V. All rights reserved.)
Databáze: MEDLINE
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