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

核磁共振波谱学是制备化学中用于阐明和验证分子结构的最重要的方法。因此，这项技术的实验结果，可以被认为是“化学家的眼睛”，也在科学出版物中发挥着重要作用。然而，随着在合成和天然产物化学中发表的分子结构的数量稳步增长，已经注意到发表的NMR数据的质量下降，这不仅被NMR专家认为不再是可接受的。在这个项目中，我们致力于将我们在最初的一年概念阶段项目阶段对日常常规NMR数据处理的见解所阐述的目标转化为行动。我们寻求制定一个可持续的模型，用于评估和存档实验数据，反映现代NMR光谱化学结构解析的技术和科学状态。一方面，这包括一个集成的数字化处理工作流程（包括分配）的原始数据，另一方面，在一个开放的数据库中的分配的结构数据的存档格式。这个开放的数据库也打算作为一个已公布的核磁共振数据库。第二个主要方面是教育概念的发展和检验。通过这些，我们的目标是将该项目产生的科学家的技术可能性充分融入学术化学教育。因此，我们将为软件和教学开发概念/方法，以满足目标群体的需求。这项任务将与磁共振讨论小组（德国化学学会）和参与大学化学教育的NMR专家合作完成，正如我们在项目的最初概念阶段已经开始做的那样。除了应用电子工具外，这些教育活动还旨在鼓励改变对NMR光谱数据的态度。因此，该项目还旨在作为一个起点，在化学科学界就实验数据对科学出版物完整性的重要性进行更广泛的讨论。

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.