NP-MRD: Natural Products Magnetic Resonance Database

项目总结 该项目将开发天然产物磁共振数据库(NP-MRD)，这是中央存储库 天然产物社区生成的所有核磁共振数据。NP-MRD的核心将是开放获取， 支持Web的、以社区为中心、符合公平要求的数据库，其中包含所有人的核磁共振谱和结构 已知的天然产物(估计约有350,000个结构物)。它将包含(I)遗留(馆长回填)核磁共振 来自文献、现有公共数据库和“私人”数据档案的核动力源数据，(2)新的核磁共振数据 由新NP的储户提交，以及(Iii)启发式计算的所有NP的核磁共振化学位移，以及， 最终，密度泛函理论(DFT)计算出了所有NPs的化学位移。数据存储将是快速的 (&lt；5分钟)和简单。NP-MRD将(通过数据交换协议)与 包含MS、生物合成基因簇和生物活性数据的“姊妹”数据库。它将提供严格的验证 以及数据检查(QA/QC)，以确保提交的任务数据具有最高质量。验证和 数据储存后将提供分析总结报告。NP-MRD还将提供强大的 数据库搜索、过滤和查询工具，以促进光谱、结构和分类搜索或 选择。除了数据存储、检索和管理外，NP-MRD还将托管一套广泛的软件 NP研究的工具。这些将包括用于波谱分解、结构验证和基于核磁共振的工具 复杂混合物的分析。NP-MRD还将提供光谱和结构可视化工具以及 比较，以及化学-空间网络可视化和化学分类比较。另外 NP-MRD将为核磁共振谱预测和模拟提供工具。NP-MRD的一个核心原则是 提供高质量、高附加值的报告和交互工具将促进用户参与度和数据 证词。由NP-MRD生产和托管的软件将是开源和开放获取的。为了增强 互操作性、NP-MRD的部分内容和相关软件将在云计算上实现对接 资源，并在需要时转换为基于Web的API。NP-MRD的沉积工具将被设计为 使用参与期刊的论文提交软件。NP-MRD团队将聘请思想领袖， 期刊编辑和数据库经理制定关于数据存储、数据格式 标准和数据交换--所有这些都符合社区制定的政策和标准。我们的建议 工作已经获得牵引力，关键利益攸关方的许多强烈支持信表明了这一点。NP- MRD将提供在线和现场(在会议上)培训，内容是使用其软件进行NP去复制和 身份证明。关于核磁共振波谱和核磁共振软件的技巧、技巧和技术的资源将是 在NP-MRD网站上和通过基于网络的“办公时间”提供，以帮助用户、储户和 一般的NP社区。NP-MRD的长期目标是通过以下方式推进和支持天然产品研究 对天然产物的核磁共振数据进行存档并增加实际价值。

PROJECT SUMMARY This project will develop the Natural Products Magnetic Resonance Database (NP-MRD), the central repository for all NMR data generated by the natural products community. The core of the NP-MRD will be an open-access, web-enabled, community-focused, FAIR-compliant database containing NMR spectra and structures for all known natural products (estimated to be ~350,000 structures). It will contain (i) legacy (curator-backfilled) NMR data of NPs derived from the literature, existing public databases, and “private” data archives, (ii) new NMR data submitted by depositors for novel NPs, and (iii) heuristically calculated NMR chemical shifts for all NPs and, eventually, density functional theory (DFT) calculated chemical shifts all NPs. Data deposition will be both rapid (<5 minutes) and simple. The NP-MRD will be closely integrated (through data exchange agreements) with “sister” databases containing MS, biosynthetic gene cluster, and bioactivity data. It will provide rigorous validation and data checking (QA/QC) to ensure that submitted assignment data is of the highest quality. Validation and analytical summary reports will be provided following data deposition. The NP-MRD will also offer powerful database search, filtering, and querying tools to facilitate spectral, structure and taxonomic searches or selections. In addition to data storage, retrieval, and curation, the NP-MRD will host an extensive suite of software tools for NP research. These will include tools for spectral dereplication, structure validation, and NMR-based profiling of complex mixtures. The NP-MRD will also provide tools for spectral and structural visualization and comparison, as well as chemical-space network visualization and chemo-taxonomic comparisons. Additionally the NP-MRD will offer tools for NMR spectral prediction and simulation. A core principle of the NP-MRD is that availability of high-quality, value-added reporting and interactive tools will encourage user engagement and data deposition. Software produced and hosted by the NP-MRD will be open-source and open-access. To enhance interoperability, portions of the NP-MRD and associated software will be “dockerized” on cloud computing resources and, if needed, converted to web-based APIs. The NP-MRD’s deposition tools will be designed to work with participating journals’ paper-submission software. The NP-MRD team will engage thought leaders, journal editors, and database managers to develop consensus protocols regarding data deposition, data format standards, and data exchange—all compliant with community-established policies and standards. Our proposed work has already gained traction, as shown by many strong letters of support from key stakeholders. The NP- MRD will offer online and on-site (at conferences) training on use of its software for NP dereplication and identification. Resources covering tips, tricks, and techniques in NMR spectroscopy and NMR software will be made available on the NP-MRD website and through web-based “office hours” to help users, depositors, and the general NP community. NP-MRD’s long-term goal is to advance and enable natural products research by archiving and adding real value to natural product NMR data.