Automatic Peak Assignment and Visualisation of Copolymer Mass Spectrometry Data Using the “Genetic Algorithm”

Copolymer analysis is vitally important as the materials have a wide variety of applications due to their tunable properties. Mass spectrometry data for copolymer samples can be very complex due to the increase in the number of species when the polymer chains are formed by 2 or more monomeric units. In this paper, we describe the use of the genetic algorithm for automated peak assignment of copolymers synthesised by a variety of polymerization methods. We find that in using this method we are able to easily assign copolymer spectra in a few minutes and visualise them into heatmaps. These heatmaps allowed us to look qualitatively at the distribution of the chains, showing how they alter with different polymerization techniques, and by changing the initial copolymer composition. This methodology is shown to be simple to use and requires little user input, which makes it well suited for use by less expert users. The data outputted by the automatic assignment may also allow for more complex data processing going forward.