Town, James S., Gao, Yuqui, Hancox, Ellis, Liarou, Evelina, Shegiwal, Ataulla, Atkins, Christophe J. and Haddleton, David M. (2019) Automatic peak assignment and visualisation of copolymer mass spectrometry data using the “genetic algorithm”. Rapid Communications in Mass Spectrometry . doi:10.1002/rcm.8654 (In Press)

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Abstract

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.

Item Type:	Journal Article
Subjects:	Q Science > QD Chemistry
Divisions:	Faculty of Science > Chemistry
Library of Congress Subject Headings (LCSH):	Copolymers., Polymerization -- Methods., Mass spectrometry -- Data processing.
Journal or Publication Title:	Rapid Communications in Mass Spectrometry
Publisher:	John Wiley & Sons Ltd.
ISSN:	0951-4198
Official Date:	12 November 2019
Dates:	Date Event 12 November 2019 Available 5 November 2019 Accepted
Date of first compliant deposit:	14 November 2019
DOI:	10.1002/rcm.8654
Status:	Peer Reviewed
Publication Status:	In Press
Publisher Statement:	This is the peer reviewed version of the following article: Town, JS, Gao, Y, Hancox, E, et al. Automatic Peak Assignment and Visualisation of Copolymer Mass Spectrometry Data Using the “Genetic Algorithm”. Rapid Commun Mass Spectrom. 2019. https://doi.org/10.1002/rcm.8654, which has been published in final form at https://doi.org/10.1002/rcm.8654. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.
Access rights to Published version:	Restricted or Subscription Access
RIOXX Funder/Project Grant:	Project/Grant ID RIOXX Funder Name Funder ID UNSPECIFIED University of Warwick http://dx.doi.org/10.13039/501100000741 EP/L015307/1 [EPSRC] Engineering and Physical Sciences Research Council http://dx.doi.org/10.13039/501100000266 UNSPECIFIED Syngenta International http://dx.doi.org/10.13039/501100010761 UNSPECIFIED AstraZeneca http://dx.doi.org/10.13039/100004325 UNSPECIFIED Lubrizol http://dx.doi.org/10.13039/100007036 UNSPECIFIED Monash University http://dx.doi.org/10.13039/501100001779 UNSPECIFIED DSM Research http://viaf.org/viaf/150232601

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