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Title: | An Automated Analysis of Homocoupling Defects Using MALDI-MS and Open-Source Computer Software | Authors: | Bochenek, Maria CIACH, Michal SMEETS, Sander BECKERS, Omar VANDERSPIKKEN, Jochen Miasojedow, Blazej Domzal, Barbara VALKENBORG, Dirk MAES, Wouter Gambin, Anna |
Issue Date: | 2024 | Publisher: | AMER CHEMICAL SOC | Source: | Journal of the American Society for Mass Spectrometry, 35 (10) , p. 2366 -2375 | Abstract: | Conjugated organic polymers have substantial potential for multiple applications but their properties are strongly influenced by structural defects such as homocoupling of monomer units and unexpected end-groups. Detecting and/or quantifying these defects requires complex experimental techniques, which hinder the optimization of synthesis protocols and fundamental studies on the influence of structural defects. Mass spectrometry offers a simple way to detect these defects but a manual analysis of many complex spectra is tedious and provides only approximate results. In this work, we develop a computational methodology for analyzing complex mass spectra of organic copolymers. Our method annotates spectra similarly to a human expert and provides quantitative information about the proportions of signal assigned to each ion. Our method is based on the open-source Masserstein algorithm, which we modify to handle large libraries of reference spectra required for annotating complex mass spectra of polymers. We develop a statistical methodology to analyze the quantitative annotations and compare the statistical distributions of structural defects in polymer chains between samples. We apply this methodology to analyze commercial and lab-made samples of a benchmark polymer and show that the samples differ both in the amount and in the types of structural defects. | Notes: | Gambin, A (corresponding author), Univ Warsaw, Fac Math Informat & Mech, PL-02097 Warsaw, Poland. a.gambin@uw.edu.pl |
Document URI: | http://hdl.handle.net/1942/44436 | ISSN: | 1044-0305 | e-ISSN: | 1879-1123 | DOI: | 10.1021/jasms.4c00225 | ISI #: | 001315762800001 | Rights: | 2024 The Authors. Published by American Chemical Society. This article is licensed under CC-BY 4.0 | Category: | A1 | Type: | Journal Contribution |
Appears in Collections: | Research publications |
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