Reactivity-based identification of oxygen containing functional groups of chemicals applied as potential classifier in non-target analysis
Abstract In this work, we developed a reactivity-based strategy to identify functional groups of unknown analytes, which can be applied as classifier in non-target analysis with gas chromatography. The aim of this strategy is to reduce the number of potential candidate structures generated for a mol...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2023-12-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-023-50240-y |
| _version_ | 1797377037970702336 |
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| author | Milena Latz Alexander Böhme Nadin Ulrich |
| author_facet | Milena Latz Alexander Böhme Nadin Ulrich |
| author_sort | Milena Latz |
| collection | DOAJ |
| description | Abstract In this work, we developed a reactivity-based strategy to identify functional groups of unknown analytes, which can be applied as classifier in non-target analysis with gas chromatography. The aim of this strategy is to reduce the number of potential candidate structures generated for a molecular formula determined by high resolution mass spectrometry. We selected an example of 18 isomers with the molecular formula C12H10O2 to test the performance of different derivatization reagents, whereas our aim was to select mild and fast reaction conditions. Based on the results for the isomers, we developed a four-step workflow for the identification of functional groups containing oxygen. |
| first_indexed | 2024-03-08T19:47:15Z |
| format | Article |
| id | doaj.art-4e00e29f29ff470aac40a3d7f23e1a32 |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-03-08T19:47:15Z |
| publishDate | 2023-12-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-4e00e29f29ff470aac40a3d7f23e1a322023-12-24T12:15:02ZengNature PortfolioScientific Reports2045-23222023-12-011311910.1038/s41598-023-50240-yReactivity-based identification of oxygen containing functional groups of chemicals applied as potential classifier in non-target analysisMilena Latz0Alexander Böhme1Nadin Ulrich2Department of Ecological Chemistry, Helmholtz Centre for Environmental Research - UFZDepartment of Ecological Chemistry, Helmholtz Centre for Environmental Research - UFZDepartment of Ecological Chemistry, Helmholtz Centre for Environmental Research - UFZAbstract In this work, we developed a reactivity-based strategy to identify functional groups of unknown analytes, which can be applied as classifier in non-target analysis with gas chromatography. The aim of this strategy is to reduce the number of potential candidate structures generated for a molecular formula determined by high resolution mass spectrometry. We selected an example of 18 isomers with the molecular formula C12H10O2 to test the performance of different derivatization reagents, whereas our aim was to select mild and fast reaction conditions. Based on the results for the isomers, we developed a four-step workflow for the identification of functional groups containing oxygen.https://doi.org/10.1038/s41598-023-50240-y |
| spellingShingle | Milena Latz Alexander Böhme Nadin Ulrich Reactivity-based identification of oxygen containing functional groups of chemicals applied as potential classifier in non-target analysis Scientific Reports |
| title | Reactivity-based identification of oxygen containing functional groups of chemicals applied as potential classifier in non-target analysis |
| title_full | Reactivity-based identification of oxygen containing functional groups of chemicals applied as potential classifier in non-target analysis |
| title_fullStr | Reactivity-based identification of oxygen containing functional groups of chemicals applied as potential classifier in non-target analysis |
| title_full_unstemmed | Reactivity-based identification of oxygen containing functional groups of chemicals applied as potential classifier in non-target analysis |
| title_short | Reactivity-based identification of oxygen containing functional groups of chemicals applied as potential classifier in non-target analysis |
| title_sort | reactivity based identification of oxygen containing functional groups of chemicals applied as potential classifier in non target analysis |
| url | https://doi.org/10.1038/s41598-023-50240-y |
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