CMSSP:一种对比的质谱结构预训练模型用于代谢物识别
Lu Chen1,2, Bing Xia1, Yu Wang1
1Chengdu Institute of Biology, Chinese Academy of Sciences, Chengdu 610041, China.
Analytical chemistry
|October 14, 2024
概括
一个新的AI框架,对比质谱结构预训练 (CMSSP),通过协同质谱 (MS/MS) 数据增强了代谢物注释. 这种方法显著提高了识别代谢物的准确性,推进了代谢学研究.
科学领域:
- 代谢学 代谢学 代谢学
- 计算化学计算化学
- 生物信息学是一种生物信息学.
背景情况:
- 从双重质谱 (MS/MS) 数据中对代谢物的结构性注释在代谢物研究中是一个重大挑战.
- 人工智能 (AI) 正在改变MS数据的解释,帮助识别复杂的代谢物.
- 目前的方法由于不同的数据模式,往往难以直接比较MS/MS光谱和分子结构.
研究的目的:
- 引入CMSSP,一个新的对比质谱结构预训框架,用于增强代谢物注释.
- 创建一个统一的表示空间,允许直接比较MS/MS光谱和分子结构.
- 克服在代谢物识别中分析不同数据模式的局限性.
主要方法:
- 开发了一个对比的质谱结构训练 (CMSSP) 框架.
- 将MS/MS光谱和分子结构转化为统一的模式,以基于相似性的比较.
- 在基准测试集上评估CMSSP,包括CASMI 2017和独立数据集.
主要成果:
- CMSSP显著提高了代谢物注释的准确性,超过了最先进的方法.
- 在CASMI 2017数据集上获得了30%的top-1精度增加,在独立数据集上获得了16%的top-10精度增加.
- 在七种化学品类别中表现出强大的性能和高精度的分析Glycyrrhiza glabra代谢物 (86.7%顶-1,100%顶-3).
结论:
- CMSSP是一个强大的工具来解释复杂的MS/MS数据,从而实现更准确,更有效的代谢物注释.
- 该框架增强了代谢学的分析能力,促进了对生物系统的更深入理解.
- 这种方法通过更精确地识别代谢产物来推动该领域的发展.
更多相关视频
07:34Large Scale Non-targeted Metabolomic Profiling of Serum by Ultra Performance Liquid Chromatography-Mass Spectrometry UPLC-MS
Published on: March 14, 2013
12.7K
17:12Profiling of Methyltransferases and Other S-adenosyl-L-homocysteine-binding Proteins by Capture Compound Mass Spectrometry CCMS
Published on: December 20, 2010
15.6K
相关概念视频
Tandem Mass Spectrometry
922
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...
922
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
732
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...
732
High-Resolution Mass Spectrometry (HRMS)
1.3K
The resolution of a mass spectrometer depends on the efficiency of separating ions with different ion masses. The mass of an atom is approximated to the sum of the masses of protons and neutrons inside, considering the masses of protons and neutrons as equal. However, the masses of the proton (1.6726 × 10−24 g) and neutron (1.6749 × 10−24 g) are not truly equal. There is a minor error in the expression of atomic masses relative to the simplest atom of hydrogen. For...
1.3K
Mass Spectrometry: Overview
4.6K
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...
4.6K
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
