一个数据存储平台,用于共享核磁共振数据.
Matthew Pin1, Ella F Poynton1, Tamara Jordan1
1Department of Chemistry, Simon Fraser University, 8888 University Drive, Burnaby, BC V5A 1S6, Canada.
Journal of natural products
|November 7, 2023
概括
核磁共振 (NMR) 数据经常由于沉积方法不佳而丢失. 需要一个新的,用户友好的系统来改善数据共享和推动科学发现.
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:
- 核磁共振 (NMR) 数据对于科学发现至关重要,但很少被存储在开放的数据库中.
- 目前报告NMR数据 (图像,表格,列表) 的方法不足,缺乏标准化,阻碍了数据的可访问性.
- 对NMR数据的有限访问阻碍了化合物脱复制和数据驱动的发现工具的开发,影响了自然产品研究等领域.
研究的目的:
- 为了应对NMR数据存储和可访问性的挑战.
- 为存储和分发NMR数据提出简化和用户友好的机制.
- 支持越来越多的要求在科学出版物中提交数据,例如在自然产品杂志 (JNP).
主要方法:
- 分析现有的NMR数据存储实践和数据库.
- 识别当前数据报告格式和接口的局限性.
- 一个新系统的概念化,旨在实现易于使用和全面的数据捕获.
主要成果:
- 现有的NMR数据库往往没有针对自然产品数据进行优化,或者存在复杂的沉积过程.
- 目前的数据报告方法无法捕获原始NMR数据的全部信息内容.
- 对于NMR数据共享的标准化,可访问的平台存在重大需求.
结论:
- 改善NMR数据的可访问性对于促进科学知识的发展和实现数据驱动的研究至关重要.
- 需要一个用户友好的存储系统来鼓励数据共享,并遵守新的期刊任务.
- 促进NMR数据的FAIR数据原则将加速化学和相关领域的发现.
相关概念视频
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In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
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