FederEI:联邦图书馆匹配框架用于基于电子电离质谱的化合物识别
Jie Chen1,2, Qiong Yang3, Qinliang Dai4,5
1Qingdao Innovation and Development Center, Harbin Engineering University, Qingdao 266000, P.R. China.
Analytical chemistry
|September 25, 2024
概括
FederEI为电子电离质谱法 (EI-MS) 化合物识别提供了一个联合库匹配解决方案. 这种方法增强了数据隐私,并通过实现分散的光谱匹配来减少碎片化.
科学领域:
- 分析化学 分析化学
- 计算化学计算化学
- 数据科学数据科学数据科学
背景情况:
- 质谱 (MS) 对于药物,环境分析和代谢学中的化合物结构阐明至关重要.
- 复合物识别依赖于与参考图书馆的光谱匹配,但当前的通用图书馆往往不完整.
- 碎片化,实验室特定的光谱库阻碍了综合化合物识别.
研究的目的:
- 推出FederEI,一个联合的图书馆匹配解决方案,用于电子电离质谱 (EI-MS).
- 为了实现分散的化合物识别,同时确保数据隐私和保持个人实验室内的数据控制.
- 解决分散的光谱库的局限性,提高化合物识别的全面性.
主要方法:
- 开发一个使用服务器到服务器连接的联合图书馆匹配框架.
- 实施一个分散的方法,实验室保留对其光谱数据的控制权.
- 在联合系统中集成快速准确的库匹配算法.
主要成果:
- 在不需要大量数据传输的情况下,FederEI可以实现安全,分散的化合物识别.
- 联合匹配算法表现出与传统本地匹配相美的性能.
- 在整个识别过程中,FederEI有效地维护数据隐私和安全性.
结论:
- 通过克服碎片化库的局限性,FederEI为基于EI-MS的复合识别提供了一个强大的解决方案.
- 联合方法增强了数据隐私和安全性,这对于协作科学努力至关重要.
- 在多种分析领域,FederEI促进了更全面,更可靠的化合物识别.
相关概念视频
Mass Spectrometers
5.2K
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:
5.2K
Mass Spectrum: Interpretation
1.1K
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 low-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...
To...
1.1K
Mass Spectrometry: Overview
4.7K
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 electrospray 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...
4.7K
Mass Spectrometry: Complex Analysis
735
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...
735
Peptide Identification Using Tandem Mass Spectrometry
6.4K
Tandem mass spectrometry, also known as MS/MS or MS2, is an analytical technique that employs two mass analyzers. Essentially it is a series of mass spectrometers that helps isolate a particular biomolecule and then helps study its chemical properties.
This technique helps gather information regarding the protein from which the peptide was obtained and to study the peptides’ amino acid sequence. Identifying peptides from a complex mixture is an important component of the growing field of...
This technique helps gather information regarding the protein from which the peptide was obtained and to study the peptides’ amino acid sequence. Identifying peptides from a complex mixture is an important component of the growing field of...
6.4K
Mass Spectrometry: Carboxylic Acid, Ester, and Amide Fragmentation
1.2K
The fragmentation patterns observed for compounds such as carboxylic acids, esters, and amides in the mass spectra include ⍺-cleavage and McLafferty rearrangement. Fragmentation by ⍺-cleavage preferentially occurs at the carbon-carbon bond at the ⍺-position next to the carboxylic group to generate a neutral radical and a cation. Long chain compounds with hydrogen at their γ-carbon undergo McLafferty rearrangement to give a radical cation and a neutral alkene.
For example,...
For example,...
1.2K


