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MSPolyCalc: A web‐based App for polymer mass spectrometry data interpretation. The case study of a pharmaceutical excipient
Author(s) -
Desport Jessica S.,
Frache Gilles,
Patiny Luc
Publication year - 2020
Publication title -
rapid communications in mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.528
H-Index - 136
eISSN - 1097-0231
pISSN - 0951-4198
DOI - 10.1002/rcm.8652
Subject(s) - chemistry , polymer , analyte , mass spectrometry , analytical chemistry (journal) , excipient , ionization , interpretation (philosophy) , characterization (materials science) , chromatography , nanotechnology , organic chemistry , computer science , materials science , ion , programming language
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.