pyMacroMS

pyMacroMS is a Python package with the purpose to identify and quantify macromolecular species in high resolution mass spectra based on the used monomer(s), possible end-groups and the adduct ion. This page assumes you use v0.2.0 of pyMacroMS.

Example

Let’s assume you have a poly(methyl methacrylate) homopolymer that you obtained via photochemical atom transfer radical polymerisation (photoATRP). Based on previous research, you know that you can expect PMMA chains with up to 9 different end groups.

You also know that the ESI gives you singly charged Na adducts. When you pass these parameters together with the experimental spectrum (this must be a csv file containing a tab-separated centroided peaklist) to pyMacroMS, you can get the following results back:

A colour-coded spectrum showing the successfully matched peaks in green and the non-matched ones in red.

A list of isobaric macromolecular species (if any)

Citation

Did pyMacroMS help you in your research? Great! Please don’t forget to cite us though: K. De Bruycker, T. Krappitz, C. Barner-Kowollik, ACS Macro Lett. 2018, 1443-1447. DOI: 10.1021/acsmacrolett.8b00804.

How to install/use pyMacroMS?