天然产品磁共振数据库 (NP-MRD) 2025年版
David S Wishart1,2,3,4, Tanvir Sajed1, Matthew Pin5
1Department of Biological Sciences, University of Alberta, Edmonton, AB T6G 2E9, Canada.
Nucleic acids research
|November 22, 2024
概括
自2022年以来,自然产品磁共振数据库 (NP-MRD) 已显著扩大其自然产品NMR数据和用户基础的收集. 改进改进了数据提交,光谱搜索和对各种科学领域的分析.
科学领域:
- 化学 化学 化学
- 生物化学 生物化学
- 数据科学数据科学数据科学
背景情况:
- 自然产品磁共振数据库 (NP-MRD) 建立以支持自然产品 (NP) 研究,通过提供核磁共振 (NMR) 数据的存储库.
- NP-MRD的用户基础和数据量大幅增长,吸引了来自代谢学,微生物学,食品学和营养科学的研究人员.
- NP-MRD的初始版本于2022年推出,从那时起,它在化合物,NMR光谱和用户参与方面经历了指数式增长.
研究的目的:
- 详细介绍了对自然产品磁共振数据库 (NP-MRD) 的重大扩展和改进.
- 概述数据提交,光谱搜索实用程序和NMR光谱分析/预测工具的改进.
- 描述现有数据库条目的修复和更新以及计划的未来升级.
主要方法:
- 通过沉积实验和预测的NMR光谱来扩展数据库,包括来自实验化学转移的模拟光谱.
- 增加了原始光谱数据存储能力,从每年165个光谱增长到每年超过10,000个光谱.
- 对数据提交流程,光谱搜索功能和NMR分析/预测工具进行重大改进.
主要成果:
- 现在NP-MRD包含281,859个化合物和550万个NMR光谱,自最初发布以来增加了7倍.
- 另外,已经增加了460万个预测光谱和11000个模拟光谱.
- 每月的网页浏览量从55个增加到20,000个,每月的访问量从7个增加到2500个,这表明用户采用了大量的用户.
结论:
- NP-MRD已经成功发展成为一个全面的资源,支持多样化和快速增长的科学界.
- 持续的改进确保数据库仍然是天然产品研究,代谢学和相关领域的宝贵工具.
- 未来的升级计划进一步提高NP-MRD的实用性和范围.
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