MSPolyCalc: A web-based App for polymer mass spectrometry data interpretation. The case study of a pharmaceutical excipient.

Autor: Desport JS; Material, Research and Technology Department, LIST - Luxembourg Institute of Science and Technology, 41 rue du Brill, L-4422, Belvaux, Luxembourg., Frache G; Material, Research and Technology Department, LIST - Luxembourg Institute of Science and Technology, 41 rue du Brill, L-4422, Belvaux, Luxembourg., Patiny L; Zakodium Sàrl, chemin des Plantaz 10, CH-1440, Montagny-Chamard, Switzerland.
Jazyk: angličtina
Zdroj: Rapid communications in mass spectrometry : RCM [Rapid Commun Mass Spectrom] 2020 Aug; Vol. 34 Suppl 2, pp. e8652. Date of Electronic Publication: 2020 Feb 08.
DOI: 10.1002/rcm.8652
Abstrakt: Rationale: In contrast to biological polymers, synthetic macromolecules consist of distributions of sizes, chemical compositions, functionalities and eventually architectures. The mass spectrum of a synthetic polymer may exhibit a tremendous number of signals. The availability of suitable IT tools to support interpretation is key.
Methods: A web-based tool is presented: MSPolyCalc. It offers a set of functionalities, including the calculation of polymer distributions, molecular formulae and a match evaluation for peak assignment based on both mass and spectral accuracy (similarity score). The software was successfully tested with mass spectra exhibiting resolutions ranging from 10,000 to 240,000.
Results: The molecular characterization of a synthetic poly(ethylene glycol)-based excipient was achieved. MSPolyCalc allowed the discrimination of six polymer compositions of variable relative abundance. Secondary ionization adducts with very low intensity consisting of matrix-analyte clusters were also successfully identified.
Conclusions: MSPolyCalc offers assisted data interpretation to target the needs of polymer chemists. It facilitates structure characterization, ionization adduct identification, and end-group determination together with visual result reporting.
(© 2019 John Wiley & Sons, Ltd.)
Databáze: MEDLINE
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