Deconvolution in High-Field- and Benchtop-NMR applications
- Numerical "sum integration" is the typical way to extract signal area from NMR spectra for quantitative evaluation, however, in complex situations of peak overlaps or crowded spectra this can be impractical. Deconvolution methods based on linefitting and optimization allow for a more accurate extraction of signal features from the spectrum in these cases. The increasing number of benchtop NMR applications showing lower signal dispersion and therefore more often complex spectral patterns foster the development and application of model-based spectra evaluation methods. This includes techniques like Indirect Hard Modeling (IHM), Quantum-Mechanical Spectra Analysis (QMSA), Chemometric modeling like PLS-R or MCR, as well as Machine-learning approaches using Neural Networks. This presentation gives an overview and introduction into deconvolution methods in the context of high-field and benchtop-NMR applications in complex spectra and process monitoring.
| Autor*innen: | Klas MeyerORCiD |
|---|---|
| Koautor*innen: | Francesco Bruno, Letizia Fiorucci, Enrico Ravera, Simon Kern, Michael Maiwald |
| Dokumenttyp: | Vortrag |
| Veröffentlichungsform: | Präsentation |
| Sprache: | Englisch |
| Jahr der Erstveröffentlichung: | 2025 |
| Organisationseinheit der BAM: | 1 Analytische Chemie; Referenzmaterialien |
| 1 Analytische Chemie; Referenzmaterialien / 1.4 Non-Target-Analytik | |
| DDC-Klassifikation: | Naturwissenschaften und Mathematik / Chemie / Analytische Chemie |
| Freie Schlagwörter: | Benchtop-NMR; Deconvolution; NMR Spectroscopy; Process Analytical Technology |
| Themenfelder/Aktivitätsfelder der BAM: | Chemie und Prozesstechnik |
| Chemie und Prozesstechnik / Chemische Charakterisierung und Spurenanalytik | |
| Veranstaltung: | CCQM OAWG/PAWG Advances in qNMR Workshop |
| Veranstaltungsort: | Sèvres, France |
| Beginndatum der Veranstaltung: | 08.04.2025 |
| Enddatum der Veranstaltung: | 08.04.2025 |
| Verfügbarkeit des Dokuments: | Datei im Netzwerk der BAM verfügbar ("Closed Access") |
| Datum der Freischaltung: | 15.04.2025 |
| Referierte Publikation: | Nein |
| Eingeladener Vortrag (wissenschaftliche Konferenzen): | Ja |

