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相关概念视频

Mass Spectrum01:23

Mass Spectrum

1.9K
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 elementary charge 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...
1.9K
Mass Spectrometers01:16

Mass Spectrometers

5.3K
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:
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Mass Spectrometry: Complex Analysis01:21

Mass Spectrometry: Complex Analysis

740
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...
740
High-Resolution Mass Spectrometry (HRMS)01:15

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: Overview01:19

Mass Spectrometry: Overview

4.9K
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...
4.9K
Mass Spectrum: Interpretation01:24

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...
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Updated: Jun 20, 2025

Sampling and Analysis of Animal Scent Signals
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FragHub:一个大规模光谱图书馆数据集成工作流程

Axel Dablanc1,2, Solweig Hennechart1,2,3, Amélie Perez1,2

  • 1Laboratoire de Recherche en Sciences Végétales, Metatoul-AgromiX Platform, Université de Toulouse, CNRS, INP, 24 Chemin de Borde Rouge, Auzeville, Auzeville-Tolosane 31320, France.

Analytical chemistry
|July 19, 2024
PubMed
概括

FragHub统一了各种开放的质谱图书馆 (OMSLs),用于在非目标代谢学中改进代谢物注释. 这个平台通过标准化格式和协调元数据来提高数据可靠性和发现潜力.

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Large Scale Non-targeted Metabolomic Profiling of Serum by Ultra Performance Liquid Chromatography-Mass Spectrometry UPLC-MS
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Identifying Per- and Polyfluorinated Chemical Species with a Combined Targeted and Non-Targeted-Screening High-Resolution Mass Spectrometry Workflow
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Identifying Per- and Polyfluorinated Chemical Species with a Combined Targeted and Non-Targeted-Screening High-Resolution Mass Spectrometry Workflow

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科学领域:

  • 代谢学 代谢学 代谢学
  • 生物信息学是一种生物信息学.
  • 计算化学计算化学

背景情况:

  • 开放的质谱图书馆 (OMSL) 对于代谢物注释和非目标代谢学中的机器学习至关重要.
  • 目前的OMSL面临由于非标准化格式,元数据和本体学的限制,限制了它们的实际应用.
  • 现有的图书馆往往是专门的,这可能会限制非目标代谢学研究的范围.

研究的目的:

  • 开发FragHub,这是一个统一的平台,用于整合不同的OMSL.
  • 为了提高代谢物注释准确性和可靠性,在非向的代谢学研究.
  • 为协调元数据和生成兼容的内部图书馆提供工具.

主要方法:

  • 将多个OMSL集成到一个单一的,全面的数据库中.
  • 支持各种数据格式,并协调元数据.
  • 开发用于光谱过的图形用户界面和用于内部图书馆生成的工作流程.

主要成果:

  • FragHub成功地将各种OMSL集成到一个统一的格式中.
  • 该平台支持各种数据格式,并协调元数据以提高可用性.
  • 通过电离模式和色谱技术动态分离图书馆可以提高数据效用.

结论:

  • FragHub解决了OMSL利用的关键挑战,改善了代谢物注释.
  • 该平台增强了非目标代谢学研究的可靠性和发现潜力.
  • FragHub为代谢学社区提供了一个有价值的,公开可用的资源.