Establishing a concept for the quality control of assignments of NMR spectroscopic data for scientific publications

• Applicant: Dr. Johannes C. Liermann, since 6/2023
• Subject Area: Analytical Chemistry ; Organic Molecular Chemistry - Synthesis and Characterisation ; Physical Chemistry of Molecules, Liquids and Interfaces, Biophysical Chemistry
• Term: from 2016 to 2024
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 310525325

NMR spectroscopy is the most important method for the elucidation and verification of molecular structures in preparative chemistry. Therefore, experimental results of this technique, which could be considered the ‘eye of the chemist’, also play a major role for scientific publications. However, with the number of published molecular structures in synthetic and natural products chemistry steadily growing, a decline of the quality of published NMR data has been noticed which is not only by NMR specialists considered to be no longer acceptable. In this project, we pursue to translate into action the aims we elaborated from our insights into everyday routine NMR data handling, obtained during the initial, one-year concept stage project phase. We seek to elaborate a sustainable model for the evaluation and archiving of experimental data, reflecting the technical and scientific state of chemical structure elucidation by modern NMR spectroscopy. On one hand, this includes an integrated, digital workflow for the processing (incl. assignment) of raw data by chemists and on the other hand, an archiving format for the assigned structural data in an open database. This open database is also intended to serve as a repository for published NMR data. The second main aspect is the development and testing of educational concepts. By these, we aim to integrate the technical possibilities for scientists arising from this project adequately into academic chemical education. Therefore, we will develop concepts/approaches for both software and teaching to match the needs of the target group. This task will be worked out in collaboration with the magnetic resonance discussion group (German Chemical Society) and with NMR experts involved in chemical education at universities, as we have already begun to do during the initial, concept-stage period of the project. Beyond the application of electronic tools, these educational activities are also aimed at encouraging a change of attitude towards NMR spectroscopy data. Therefore, the project is also intended as a starting point for a broader discourse within the chemical scientific community about the importance of experimental data for the integrity of scientific publications.

• DFG Programme: Research data and software (Scientific Library Services and Information Systems)
• International Connection: Colombia, Switzerland
• Participating Institution: Gesellschaft Deutscher Chemiker e.V. (GDCh); Fachgruppe Magentische Resonanzspektroskopie
• Cooperation Partners: Dr. Luc Patiny; Professor Dr. Julien Wist
• Ehemaliger Antragsteller: Dr. Nils Schlörer, until 6/2023