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# / Raw Data


Authors: Jonathan BissonORCID , Charlotte Simmler, Shao-Nong Chen, J. Brent Friesen, David C. Lankin, James McAlpine, Guido F. PauliORCID
Journal: Natural Product Reports (RoMEO status: Yellow)
Subjects: Fundamental research NMR raw data
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.
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Authors: Guido F. PauliORCID , Matthias Niemitz, Jonathan BissonORCID , Michael W. Lodewyk, Cristian Soldi, Jared T. Shaw, Dean J. Tantillo, Jordy M. Saya, Klaas Vos, Roel A. Kleinnijenhuis, Henk Hiemstra, Shao-Nong Chen, James McAlpine, David C. Lankin, J. Brent Friesen
Journal: Journal of Organic Chemistry (RoMEO status: White)
Subjects: Pharmacognosy Phytochemistry NMR FID raw data Spin simulation
The revision of the structure of the sesquiterpene aquatolide from a bicyclo[2.2.0]hexane to a bicyclo[2.1.1]hexane structure using compelling NMR data, X-ray crystallography, and the recent confirmation via full synthesis exemplify that the achievement of “structural correctness” depends on the completeness of the experimental evidence. Archived FIDs and newly acquired aquatolide spectra demonstrate that archiving and rigorous interpretation of 1D 1H NMR data may enhance the reproducibility of (bio)chemical research and curb the growing trend of structural misassignments.
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# Posters/

Dissemination of original NMR data enhances the reproducibility of natural product research

The acquisition of 1D 1H NMR (HNMR) spectra is one of earliest steps in characterizing natural products and other organic molecules. For publication, HNMR information usually is “converted” into a table format, and sometimes spectral plots are provided. However, this transformation is lossy and frequently insufficient for unambiguous dereplication. This ambiguity can even lead to structural revision, such as in the recent case of aquatolide (1), a sesquiterpene lactone from Asteriscus aquaticus.
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