Bisson Jonathan, Simmler Charlotte, Chen Shao-Nong, Friesen J Brent, Lankin David C, McAlpine James B, Pauli Guido F
Center for Natural Product Technologies (CENAPT), Department of Medicinal Chemistry and Pharmacognosy, College of Pharmacy, University of Illinois at Chicago, 833 South Wood Street, Chicago, Illinois 60612, USA.
Nat Prod Rep. 2016 Aug 25;33(9):1028-33. doi: 10.1039/c6np00022c.
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.
数据透明度的概念在科学界正获得强烈关注。原始数据的可获取性实际上被视为通过促进研究成果的完整性和可重复性来推动科学发展的一种基本方式。特别是在天然产物和化学研究领域，核磁共振光谱法是用于结构解析和定量分析（定量核磁共振）的基本工具。因此，原始核磁共振数据（即自由感应衰减信号，FIDs）的可获取性通过提供进行有效结构验证的基本工具，促进了化学研究的透明度，并优化了同行评审和报告的可重复性。尽管已知原始核磁共振数据包含大量信息，但它们很少与已发表的数据一同提供。本文观点讨论了原始核磁共振数据可获取性作为良好研究实践一部分的相关性，这不仅有助于促进结构正确性，还能增强化学和生物学结果的可追溯性和可重复性。
