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http://hdl.handle.net/1942/44436
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DC Field | Value | Language |
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dc.contributor.author | Bochenek, Maria | - |
dc.contributor.author | CIACH, Michal | - |
dc.contributor.author | SMEETS, Sander | - |
dc.contributor.author | BECKERS, Omar | - |
dc.contributor.author | VANDERSPIKKEN, Jochen | - |
dc.contributor.author | Miasojedow, Blazej | - |
dc.contributor.author | Domzal, Barbara | - |
dc.contributor.author | VALKENBORG, Dirk | - |
dc.contributor.author | MAES, Wouter | - |
dc.contributor.author | Gambin, Anna | - |
dc.date.accessioned | 2024-10-08T08:58:01Z | - |
dc.date.available | 2024-10-08T08:58:01Z | - |
dc.date.issued | 2024 | - |
dc.date.submitted | 2024-10-07T14:11:56Z | - |
dc.identifier.citation | Journal of the American Society for Mass Spectrometry, 35 (10) , p. 2366 -2375 | - |
dc.identifier.uri | http://hdl.handle.net/1942/44436 | - |
dc.description.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. | - |
dc.description.sponsorship | This work was supported by the Polish National Science Centre Grant No. 2021/41/B/ST6/03526. The authors also acknowledge the HORIZON-WIDERA-2022 Grant BioGeMT (ID:101086768) and the FWO Vlaanderen for continuing financial support (Ph.D. Grants 1S99620N and 1S50822N, MALDI-ToF project I006320N, Scientific Research Community “Supramolecular Chemistry and Materials” − W000620N). | - |
dc.language.iso | en | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.rights | 2024 The Authors. Published by American Chemical Society. This article is licensed under CC-BY 4.0 | - |
dc.title | An Automated Analysis of Homocoupling Defects Using MALDI-MS and Open-Source Computer Software | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 2375 | - |
dc.identifier.issue | 10 | - |
dc.identifier.spage | 2366 | - |
dc.identifier.volume | 35 | - |
local.format.pages | 10 | - |
local.bibliographicCitation.jcat | A1 | - |
dc.description.notes | Gambin, A (corresponding author), Univ Warsaw, Fac Math Informat & Mech, PL-02097 Warsaw, Poland. | - |
dc.description.notes | a.gambin@uw.edu.pl | - |
local.publisher.place | 1155 16TH ST, NW, WASHINGTON, DC 20036 USA | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
dc.identifier.doi | 10.1021/jasms.4c00225 | - |
dc.identifier.pmid | 39291650 | - |
dc.identifier.isi | 001315762800001 | - |
dc.contributor.orcid | Miasojedow, Blazej/0000-0002-3691-9372; Bochenek, | - |
dc.contributor.orcid | Maria/0009-0009-8284-2554; vanderspikken, jochen/0000-0001-7059-0155; | - |
dc.contributor.orcid | Domzal, Barbara/0000-0001-6098-9138 | - |
local.provider.type | wosris | - |
local.description.affiliation | [Bochenek, Maria; Ciach, Michal Aleksander; Miasojedow, Blazej; Domzal, Barbara; Gambin, Anna] Univ Warsaw, Fac Math Informat & Mech, PL-02097 Warsaw, Poland. | - |
local.description.affiliation | [Ciach, Michal Aleksander; Valkenborg, Dirk] Hasselt Univ, Data Sci Inst, B-3500 Hasselt, Belgium. | - |
local.description.affiliation | [Ciach, Michal Aleksander] Univ Malta, Fac Hlth Sci, Dept Appl Biomed Sci, Msida 2080, Msd, Malta. | - |
local.description.affiliation | [Smeets, Sander; Beckers, Omar; Vanderspikken, Jochen; Maes, Wouter] Hasselt Univ, Inst Mat Res IMO, B-3590 Diepenbeek, Belgium. | - |
local.description.affiliation | [Smeets, Sander; Beckers, Omar; Vanderspikken, Jochen; Maes, Wouter] Associated Lab IMOMEC, IMEC, B-3590 Diepenbeek, Belgium. | - |
local.description.affiliation | [Smeets, Sander; Beckers, Omar; Vanderspikken, Jochen; Maes, Wouter] Energyville, B-3600 Genk, Belgium. | - |
local.uhasselt.international | yes | - |
item.fullcitation | Bochenek, Maria; CIACH, Michal; SMEETS, Sander; BECKERS, Omar; VANDERSPIKKEN, Jochen; Miasojedow, Blazej; Domzal, Barbara; VALKENBORG, Dirk; MAES, Wouter & Gambin, Anna (2024) An Automated Analysis of Homocoupling Defects Using MALDI-MS and Open-Source Computer Software. In: Journal of the American Society for Mass Spectrometry, 35 (10) , p. 2366 -2375. | - |
item.fulltext | With Fulltext | - |
item.accessRights | Open Access | - |
item.contributor | Bochenek, Maria | - |
item.contributor | CIACH, Michal | - |
item.contributor | SMEETS, Sander | - |
item.contributor | BECKERS, Omar | - |
item.contributor | VANDERSPIKKEN, Jochen | - |
item.contributor | Miasojedow, Blazej | - |
item.contributor | Domzal, Barbara | - |
item.contributor | VALKENBORG, Dirk | - |
item.contributor | MAES, Wouter | - |
item.contributor | Gambin, Anna | - |
crisitem.journal.issn | 1044-0305 | - |
crisitem.journal.eissn | 1879-1123 | - |
Appears in Collections: | Research publications |
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File | Description | Size | Format | |
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bochenek-et-al-2024-an-automated-analysis-of-homocoupling-defects-using-maldi-ms-and-open-source-computer-software.pdf | Published version | 3.95 MB | Adobe PDF | View/Open |
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