Chemometric analysis of ethoxylated polymer products using extracted MALDI-TOF-MS peak distribution features.
MALDI-TOF MS (matrix-assisted laser desorption/ionization time-of-flight mass spectrometry) of ethoxylate products produces spectra with distributions of regularly spaced peaks resulting from the addition of monomer units of ethylene oxide to the oligomer. We show that overlapping peak distributions...
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| Format: | Article |
| Language: | English |
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Public Library of Science (PLoS)
2025-01-01
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| Series: | PLoS ONE |
| Online Access: | https://doi.org/10.1371/journal.pone.0328462 |
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| author | Elizabeth Dickinson Richard N Cawthorne Peter Dodds Graham M Atkinson Pablo F García Thomas Lucy Jones Molly Crosbie Janet Cook Julie Wilson |
| author_facet | Elizabeth Dickinson Richard N Cawthorne Peter Dodds Graham M Atkinson Pablo F García Thomas Lucy Jones Molly Crosbie Janet Cook Julie Wilson |
| author_sort | Elizabeth Dickinson |
| collection | DOAJ |
| description | MALDI-TOF MS (matrix-assisted laser desorption/ionization time-of-flight mass spectrometry) of ethoxylate products produces spectra with distributions of regularly spaced peaks resulting from the addition of monomer units of ethylene oxide to the oligomer. We show that overlapping peak distributions from the different ethoxylated constituents of natural raw materials can be resolved, so that features of the individual distributions (m/z at distribution maximum, intensity at the distribution maximum, width of the distribution at half height, and ratio of the distribution to the major peak distribution) can be extracted and used with statistical pattern recognition techniques to study ethoxylated products. Crucially, we weight the extracted features, so that features from a distribution with a high ratio to the main distribution are given more importance ('ratio-scaled'). We exemplify the method by characterizing the structural variation between types of compositionally diverse Polysorbate 80, PEG castor oil and Oleth-20, and compare the chemometric analysis using our extracted features with analysis of the full spectra. We demonstrate that using ratio-scaled extracted features gives superior results to the full spectrum, both in terms of identifying subtle compositional differences that would otherwise be missed, and in interpretability. Importantly, the integrated auto-assignment of peak distributions to possible compounds allows the results to be reported in terms of the most abundant oligomers of the raw material constituents. This simplification facilitates interpretation of the results and allows the comparison of closely related products. |
| format | Article |
| id | doaj-art-2f53c08ec57e4fe686e910f1c81e7673 |
| institution | Kabale University |
| issn | 1932-6203 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Public Library of Science (PLoS) |
| record_format | Article |
| series | PLoS ONE |
| spelling | doaj-art-2f53c08ec57e4fe686e910f1c81e76732025-08-20T03:28:19ZengPublic Library of Science (PLoS)PLoS ONE1932-62032025-01-01207e032846210.1371/journal.pone.0328462Chemometric analysis of ethoxylated polymer products using extracted MALDI-TOF-MS peak distribution features.Elizabeth DickinsonRichard N CawthornePeter DoddsGraham M AtkinsonPablo F García ThomasLucy JonesMolly CrosbieJanet CookJulie WilsonMALDI-TOF MS (matrix-assisted laser desorption/ionization time-of-flight mass spectrometry) of ethoxylate products produces spectra with distributions of regularly spaced peaks resulting from the addition of monomer units of ethylene oxide to the oligomer. We show that overlapping peak distributions from the different ethoxylated constituents of natural raw materials can be resolved, so that features of the individual distributions (m/z at distribution maximum, intensity at the distribution maximum, width of the distribution at half height, and ratio of the distribution to the major peak distribution) can be extracted and used with statistical pattern recognition techniques to study ethoxylated products. Crucially, we weight the extracted features, so that features from a distribution with a high ratio to the main distribution are given more importance ('ratio-scaled'). We exemplify the method by characterizing the structural variation between types of compositionally diverse Polysorbate 80, PEG castor oil and Oleth-20, and compare the chemometric analysis using our extracted features with analysis of the full spectra. We demonstrate that using ratio-scaled extracted features gives superior results to the full spectrum, both in terms of identifying subtle compositional differences that would otherwise be missed, and in interpretability. Importantly, the integrated auto-assignment of peak distributions to possible compounds allows the results to be reported in terms of the most abundant oligomers of the raw material constituents. This simplification facilitates interpretation of the results and allows the comparison of closely related products.https://doi.org/10.1371/journal.pone.0328462 |
| spellingShingle | Elizabeth Dickinson Richard N Cawthorne Peter Dodds Graham M Atkinson Pablo F García Thomas Lucy Jones Molly Crosbie Janet Cook Julie Wilson Chemometric analysis of ethoxylated polymer products using extracted MALDI-TOF-MS peak distribution features. PLoS ONE |
| title | Chemometric analysis of ethoxylated polymer products using extracted MALDI-TOF-MS peak distribution features. |
| title_full | Chemometric analysis of ethoxylated polymer products using extracted MALDI-TOF-MS peak distribution features. |
| title_fullStr | Chemometric analysis of ethoxylated polymer products using extracted MALDI-TOF-MS peak distribution features. |
| title_full_unstemmed | Chemometric analysis of ethoxylated polymer products using extracted MALDI-TOF-MS peak distribution features. |
| title_short | Chemometric analysis of ethoxylated polymer products using extracted MALDI-TOF-MS peak distribution features. |
| title_sort | chemometric analysis of ethoxylated polymer products using extracted maldi tof ms peak distribution features |
| url | https://doi.org/10.1371/journal.pone.0328462 |
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