MassBank:一个开放和公平的质谱数据资源
Steffen Neumann1,2, René Meier1, Michael Wenk1
1Computational Plant Biochemistry, Leibniz Institute of Plant Biochemistry, Halle 06120, Germany.
Nucleic acids research
|November 11, 2025
概括
马斯银行 (MassBank) 是一个领先的开放式访问的质谱图书馆,增强数据的公平性和可访问性. 它现在拥有超过119000个光谱,支持全球代谢学和环境科学研究.
科学领域:
- 分析化学 分析化学
- 化学信息学 化学信息学
- 数据科学数据科学数据科学
背景情况:
- 马斯银行是一家开源,跨供应商的开创性质谱图书馆,成立于2006年.
- 欧洲MassBank服务器于2011年推出,扩大了对环境化合物的覆盖范围.
- 最近的进展显著提高了数据的公平性 (可查找性,可访问性,可互操作性,可重复使用性).
研究的目的:
- 详细介绍MassBank光谱库最近的增强和当前状态.
- 强调将MassBank数据集成到链接的开放数据倡议中.
- 为了展示MassBank资源的扩展能力和全球影响力.
主要方法:
- 对所有光谱记录实施版本控制.
- 开发一个重新设计的网络接口与现代架构 (推出2025年).
- 语义元数据和数据质量自动验证管道的集成.
- 引入基于内容的频谱访问的 SPectraL hASH.
主要成果:
- 现在,MassBank包含了来自53个全球参与者的18,529种化合物的119,845种光谱.
- 版本数据发布可通过独立的存储库与数字对象识别器 (DOI) 提供.
- 加强了与PubChem和美国环保署CompTox仪表板等主要科学资源的交叉集成.
结论:
- MassBank已经发展成为一个强大的,符合FAIR的资源,对质谱学研究至关重要.
- 图书馆丰富的数据和先进的功能促进了各种下游科学研究.
- 它的全球整合和可访问性使MassBank成为化学和生物数据共享的重要枢纽.
相关概念视频
Mass Spectrum: Interpretation
2.6K
An unknown compound can be established by identifying the molecular ion peak in the mass spectrum. The molecular ion peak is often weak or absent due to the predominance of fragmentation in high-energy electron beams. In such cases, a soft-energy electron beam can be used to scan the spectrum to enhance the intensity of the molecular ion peak. Additionally, chemical ionization, field ionization, and desorption ionization spectra are used to obtain a relatively intense molecular ion peak.To...
2.6K
Mass Spectrum
3.9K
A mass spectrum is the graphical representation of the relative abundance of the charged fragments in an analyte plotted against their mass-to-charge ratio (m/z). The plot's x-axis represents the ratio of the mass of the charged fragment to the number of charges it carries. The y axis of the plot represents the relative abundance of each charged species. The relative abundance is calculated from the signal intensity of each charged species recorded at the detector. The most intense signal (the...
3.9K
Mass Spectrometry: Overview
8.1K
Mass spectrometry is an analytical technique used to determine the molecular mass and molecular formula of a compound. The basic principle of mass spectrometry is to generate ions from the analyte molecule and measure these ion abundances against their molecular mass. One common type of ionization, known as electron ionization or EI, bombards the analyte molecules in the gas phase with high-energy electron beams. The electron beams displace an electron from the molecule and leave behind a...
8.1K
MALDI-TOF Mass Spectrometry
6.5K
Mass spectrometry is a powerful characterization technique that can identify and separate a wide variety of compounds ranging from chemical to biological entities, based on their mass-to-charge ratio (m/z). The instruments that allow this detection, known as mass spectrometers, have three components: an ion source, a mass analyzer, and a detector. These spectrometers differ based on the nature of their ion source and analyzers.Matrix-assisted laser desorption ionization (MALDI) is a commonly...
6.5K
Mass Spectrometry: Complex Analysis
1.5K
Mass spectrometry is an important technique for the identification of pure compounds. However, it has some limitations for the analysis of complex mixtures, often due to excessive fragmentation making the spectrum too complicated to decipher. Mass spectrometry can be combined with suitable separation methods in sequence, forming hyphenated methods, which are useful in the analysis of complex mixtures.
GC–MS is a powerful hyphenated method commonly used in forensics and environmental...
GC–MS is a powerful hyphenated method commonly used in forensics and environmental...
1.5K
Mass Spectrometers
8.2K
This lesson details the instrumentation of a mass spectrometer—a physical instrument to perform mass spectrometry on analyte molecules and record the characteristic mass spectra. This is achieved via three chief functions:
8.2K


