AdductHunter:在质谱中识别蛋白质金属复合物的 adducts
Derek Long1,2, Liam Eade3, Matthew P Sullivan3,4
1School of Computer Science, University of Auckland, 1010, Auckland, New Zealand.
Journal of cheminformatics
|February 6, 2024
概括
在质谱学 (MS) 数据中,AdductHunter自动化了蛋白质-金属 adduct 识别. 这种开源工具提高了分析复杂蛋白质金属相互作用的速度和准确性.
科学领域:
- 分析化学 分析化学
- 生物化学 生化学
- 计算生物学 计算生物学
背景情况:
- 质谱 (MS) 对于识别蛋白质-金属复杂相互作用至关重要.
- 手动解释MS数据的引证是耗时且容易出现错误的,特别是在复杂的数据集.
- 手动分析的局限性阻碍了对蛋白质金属相互作用的有效调查.
研究的目的:
- 开发一种自动化工具,用于在质谱学中识别蛋白质金属添加物.
- 克服MS分析中手动数据解释的局限性.
- 提高复杂生物系统中引物识别的速度和准确性.
主要方法:
- AdductHunter使用约束整数优化来识别蛋白质和片段组合.
- 动态时间扭曲用于将理论同位素模式与实验数据进行比较.
- 该工具可自动识别解密质谱中的峰值.
主要成果:
- AdductHunter展示了蛋白质金属复合物 adducts 的快速和准确的识别.
- 在22个独特的MS数据集上的实证评估验证了该工具的性能.
- 自动化大大减少了与手动分析相关的时间和潜在错误.
结论:
- AdductHunter提供了一种高效可靠的解决方案,用于自动化蛋白质金属 adduct 识别.
- 该工具对研究使用质谱学研究蛋白质金属相互作用的研究人员来说是有价值的.
- 这种开源的基于网络的工具可以促进复杂的生物样本的分析.
相关概念视频
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 Spectrum: Interpretation
1.2K
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...
1.2K
Mass Spectrometry: Complex Analysis
782
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...
782
Mass Spectrometry: Overview
5.2K
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...
5.2K
Inductively Coupled Plasma-Mass Spectrometry (ICP-MS): Interferences
474
Inductively coupled plasma–mass spectrometry (ICP–MS) is a highly selective and sensitive technique for accurate elemental analysis. Though the analysis of ICP–MS mass spectra is comparatively straightforward, it is affected by spectroscopic and non-spectroscopic interferences. Spectroscopic interferences arise when the plasma contains ionic species with an m/z value the same as the analyte ion. Spectroscopic interference can be categorized as isobaric, polyatomic ions, and...
474


