MSPolyCalc: A web-based App for polymer mass spectrometry data interpretation. The case study of a pharmaceutical excipient.
Journal
Rapid communications in mass spectrometry : RCM
ISSN: 1097-0231
Titre abrégé: Rapid Commun Mass Spectrom
Pays: England
ID NLM: 8802365
Informations de publication
Date de publication:
Aug 2020
Aug 2020
Historique:
received:
05
10
2019
revised:
04
11
2019
accepted:
05
11
2019
pubmed:
13
11
2019
medline:
29
6
2021
entrez:
13
11
2019
Statut:
ppublish
Résumé
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. 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. 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. 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.
Substances chimiques
Excipients
0
Polyethylene Glycols
3WJQ0SDW1A
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
e8652Informations de copyright
© 2019 John Wiley & Sons, Ltd.
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