Department of Chemistry, Simon Fraser University, 8888 University Drive, Burnaby, BC V5A 1S6, Canada.
Unnatural Products, 2161 Delaware Avenue Suite A, Santa Cruz, California 95060, United States.
J Nat Prod. 2023 Nov 24;86(11):2554-2561. doi: 10.1021/acs.jnatprod.3c00795. Epub 2023 Nov 7.
Nuclear magnetic resonance (NMR) data are rarely deposited in open databases, leading to loss of critical scientific knowledge. Existing data reporting methods (images, tables, lists of values) contain less information than raw data and are poorly standardized. Together, these issues limit FAIR (findable, accessible, interoperable, reusable) access to these data, which in turn creates barriers for compound dereplication and the development of new data-driven discovery tools. Existing NMR databases either are not designed for natural products data or employ complex deposition interfaces that disincentivize deposition. Journals, including the (JNP), are now requiring data submission as part of the publication process, creating the need for a streamlined, user-friendly mechanism to deposit and distribute NMR data.
核磁共振（NMR）数据很少被存入开放数据库，导致重要科学知识的流失。现有的数据报告方法（图像、表格、数值列表）所含信息量少于原始数据，且标准化程度较差。这些问题共同导致这些数据难以实现 FAIR（可查找、可访问、可交互、可重用），继而给化合物去重和新的数据驱动型发现工具的开发造成了障碍。现有的 NMR 数据库要么不是为天然产物数据设计的，要么采用了复杂的存储界面，不利于存储。包括《天然产物杂志》（JNP）在内的期刊现在要求将数据作为出版过程的一部分提交，这就需要一个简化的、用户友好的机制来存储和分发 NMR 数据。
