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

Abstract

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.

Modeling the Kinetics and Microstructure of a Thermally Initiated Thiol‐Ene Polymerization

“…It was observed that the molar mass difference between two consecutive peaks of the same kind, was 408.10 Da, which corresponds to the mass of a thiol‐ene monomer unit (see Figure 4 ). The assignment was made using MSpolycalc software, [ 40 ] considering the thiol‐ene as repetitive unit and different end‐groups at both chain ends. The end‐groups considered were C 12 H 18 O 4 , C 6 H 14 S 2 O 2 , C 4 H 6 N, and C 14 H 21 O 2 ).…”

Insights on the Atmospheric-Pressure Plasma-Induced Free-Radical Polymerization of Allyl Ether Cyclic Carbonate Liquid Layers

“…The spray voltage was set to 3.2 kV. The calculations were carried out based on the PolyCalc web-based assignment tool [ 26 ].…”

Aom2S: A new web‐based application for DNA/RNA tandem mass spectrometry data interpretation

“…It is accessible from the ms.epfl.ch web page, which should be opened preferably through the Google Chrome browser. Similar to Apm 2 S, the Aom 2 S application is written in pure JavaScript using the library available on https://github.com/cheminfo/molecular-formula (the whole project and code access can be found at https://github.com/cheminfo/nucleotide-website), whereas the data visualization is based on the software https://github.com/npellet/visualizer 16,17 . Importantly, all the calculations applied during data treatment are performed locally in the browser, with no data transferred to the server.…”

“…This software is directly accessible through a web browser without any need for installation. It is integrated into the ms.epfl.ch toolbox together with an Apm 2 S tool previously reported for MS/MS data interpretation for peptides/small proteins 14,15 and polymers 16 . Fine‐tuning of various parameters and the versatility and speed of the Aom 2 S functionalities are demonstrated in selected examples of modified DNA and RNA molecules.…”