Dissemination of original NMR data enhances reproducibility and integrity in chemical research

Abstract

The notion of data transparency is gaining a strong awareness among the scientific community. The availability of raw data is actually regarded as a fundamental way to advance science by promoting both integrity and reproducibility of research outcomes. Particularly, in the field of natural product and chemical research, NMR spectroscopy is a fundamental tool for structural elucidation and quantification (qNMR). As such, the accessibility of original NMR data, i.e., Free Induction Decays (FIDs), fosters transparency in chemical research and optimizes both peer review and reproducibility of reports by offering the fundamental tools to perform efficient structural verification. Although original NMR data are known to contain a wealth of information, they are rarely accessible along with published data. This viewpoint discusses the relevance of the availability of original NMR data as part of good research practices not only to promote structural correctness, but also to enhance traceability and reproducibility of both chemical and biological results.

Figure 1

Characteristics of the workflow from the FID to the tabulated NMR data show the importance of the original FID as the fundamental raw data that encodes important structural information.

Figure 2

Freely accessible original NMR data advances chemical research by promoting transparency, accuracy, and reproducibility of results and downstream outcomes.