Department of Organic Chemistry, University of Geneva, 30 Quai E. Ansermet, 1211, Geneva 4, Switzerland.
Institut de Chimie Moléculaire de Reims, UMR CNRS 7312, BP 1039, 51687, Reims, Cedex 2, France.
Magn Reson Chem. 2018 Aug;56(8):703-715. doi: 10.1002/mrc.4737. Epub 2018 May 16.
Even though NMR has found countless applications in the field of small molecule characterization, there is no standard file format available for the NMR data relevant to structure characterization of small molecules. A new format is therefore introduced to associate the NMR parameters extracted from 1D and 2D spectra of organic compounds to the proposed chemical structure. These NMR parameters, which we shall call NMReDATA (for nuclear magnetic resonance extracted data), include chemical shift values, signal integrals, intensities, multiplicities, scalar coupling constants, lists of 2D correlations, relaxation times, and diffusion rates. The file format is an extension of the existing Structure Data Format, which is compatible with the commonly used MOL format. The association of an NMReDATA file with the raw and spectral data from which it originates constitutes an NMR record. This format is easily readable by humans and computers and provides a simple and efficient way for disseminating results of structural chemistry investigations, allowing automatic verification of published results, and for assisting the constitution of highly needed open-source structural databases.
尽管 NMR 在小分子特征描述领域有无数的应用，但对于与小分子结构特征相关的 NMR 数据，还没有可用的标准文件格式。因此，引入了一种新的格式来将从有机化合物的 1D 和 2D 光谱中提取的 NMR 参数与所提出的化学结构相关联。我们将这些 NMR 参数称为 NMReDATA（用于提取的核磁共振数据），包括化学位移值、信号积分、强度、多重性、标量耦合常数、二维相关列表、弛豫时间和扩散率。该文件格式是现有结构数据格式的扩展，与常用的 MOL 格式兼容。将 NMReDATA 文件与它所源自的原始数据和光谱数据相关联，构成一个 NMR 记录。这种格式易于人类和计算机读取，并为传播结构化学研究结果提供了一种简单高效的方法，允许自动验证已发表的结果，并有助于构建急需的开源结构数据库。
