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相关概念视频

High-Resolution Mass Spectrometry (HRMS)01:15

High-Resolution Mass Spectrometry (HRMS)

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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...
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Mass Spectrometers01:16

Mass Spectrometers

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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

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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...
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Electrospray Ionization (ESI) Mass Spectrometry01:12

Electrospray Ionization (ESI) Mass Spectrometry

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Higher molecular weight biomolecules are nonvolatile compounds that may decompose before ionizing or vaporizing during mass analysis with conventional electron impact ionization methods. Accordingly, electrospray ionization (ESI) is the favored method for vaporizing and ionizing biomolecules as it circumvents rapid fragmentation and enables the recording of mass signals for the entire biomolecule.
ESI utilizes electrical energy to transfer ions from the liquid phase of the sample into the...
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Chemical Ionization (CI) Mass Spectrometry01:21

Chemical Ionization (CI) Mass Spectrometry

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The molecular ion peak of a molecule in the mass spectrum provides vital information for molecular identification. However, conventional electron impact ionization can lead to the rapid dissociation of some molecular ions before they reach the detector. A milder ionization method is required to increase the lifetime of such ionized analyte molecules. Chemical ionization (CI) is a gas-phase protonation reaction useful for mass-analyzing analyte molecules that are easily protonated to yield the...
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Peptide Identification Using Tandem Mass Spectrometry01:33

Peptide Identification Using Tandem Mass Spectrometry

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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...
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相关实验视频

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Using a Cyclic Ion Mobility Spectrometer for Tandem Ion Mobility Experiments
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qBinning:基于数据质量的算法,用于自动化从高分辨率质谱仪中提取离子染色图.

Max Reuschenbach1,2, Felix Drees1,2, Torsten C Schmidt1,2,3

  • 1Instrumental Analytical Chemistry, University of Duisburg-Essen, Universitätsstr. 5, 45141 Essen, Germany.

Analytical chemistry
|September 1, 2023
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概括

我们开发了qBinning,这是一个用于非目标选 (NTS) 数据处理的新算法. 它使用统计方法自动生成提取的离子染色图 (EIC),提高质谱分析的透明度和可靠性.

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Quantification of Site-specific Protein Lysine Acetylation and Succinylation Stoichiometry Using Data-independent Acquisition Mass Spectrometry
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科学领域:

  • 分析化学 分析化学
  • 质谱测量质量谱测量
  • 数据科学数据科学数据科学

背景情况:

  • 非目标查 (NTS) 产生了庞大而复杂的数据集.
  • 目前的NTS数据处理依赖于用户依赖,劳动密集型的优化.
  • 原始数据质量对NTS结果的影响仍然不太清楚.

研究的目的:

  • 介绍 qBinning,这是一个用于自动提取离子染色图 (EIC) 构建的新算法.
  • 为处理NTS数据提供一个独立于用户的方法.
  • 提高NTS数据分析的透明度和可靠性.

主要方法:

  • 基于统计学原则开发的qBinning算法.
  • 为EIC实施数据质量评分系统 (DQS).
  • 评估qBinning在没有用户参数的情况下构建EIC的性能.

主要成果:

  • qBinning成功地使用统计原则构建了EIC,消除了对用户定义参数的需求.
  • DQS分数系统为EIC质量和质量分类概率提供了可靠的反.
  • 该算法证明了在NTS数据处理中提高了透明度.

结论:

  • qBinning在自动化NTS数据分析方面取得了重大进展.
  • 统计方法和DQS分数提高了NTS结果的理解和可靠性.
  • 这种方法有助于更透明和高效的高分辨率质谱测量数据解释.