通过复合发现器和MS-DIAL进行非目标LC-MS/MS代谢学数据处理的比较
Michael Coronado1,2, Anh Pham1, Sanjoy K Bhattacharya3
1Bascom Palmer Eye Institute, University of Miami, Miami, FL, USA.
Methods in molecular biology (Clifton, N.J.)
|June 11, 2025
概括
非定位代谢学使用液体染色学-并联质谱法 (LC-MS/MS) 来识别所有代谢物. 该协议优化了使用Compound Discoverer和MS-DIAL软件的数据处理,以准确地提取特征.
科学领域:
- 代谢学和生物信息学
- 分析化学 分析化学
- 生物化学 生物化学
背景情况:
- 非定位代谢学旨在全面识别生物样本中的小分子量化合物.
- 液体染色学与双重质谱学 (LC-MS/MS) 结合,是非目标代谢学的主要技术.
- 原始LC-MS/MS数据需要复杂的生物信息学工具来提取和分析特征.
研究的目的:
- 详细说明处理非目标代谢学数据的协议.
- 使用Compound Discoverer和MS-DIAL软件进行比较和优化数据处理.
- 增强对代谢物特征的功能分析.
主要方法:
- 使用液体色谱与合质谱 (LC-MS/MS) 进行代谢物检测.
- 应用生物信息学软件,特别是复合发现器和MS-DIAL,用于原始数据处理.
- 在两个软件平台之间进行了功能比较和数据提取的优化.
主要成果:
- 建立了一个标准化的协议,用于处理非目标代谢学数据.
- 证明了复合物发现器和MS-DIAL在提取重要的代谢特征中的实用性.
- 为优化生物信息学工作流程在代谢学研究中提供了一个框架.
结论:
- 有效的数据处理对于成功的非目标代谢学至关重要.
- 化合物发现器和MS-DIAL都是用于代谢物识别的宝贵工具.
- 该协议有助于提高代谢数据分析的准确性和效率.
相关概念视频
Tandem Mass Spectrometry
924
Tandem mass spectrometry is a technique that uses multiple mass analyzers in series to obtain a higher selectivity and signal-to-noise ratio for the analyte. Instruments with multiple analyzers separated by an interaction cell enable secondary fragmentation and selected study of the fragment ions.
Secondary fragmentations occur in the interaction cell and can be induced by various factors. Fragmentation induced by collision with inert gases, such as N2, Ar, He, etc., is called collision-induced...
Secondary fragmentations occur in the interaction cell and can be induced by various factors. Fragmentation induced by collision with inert gases, such as N2, Ar, He, etc., is called collision-induced...
924
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: Complex Analysis
733
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...
733


