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相关概念视频

Tandem Mass Spectrometry01:21

Tandem Mass Spectrometry

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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...
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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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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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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: Overview01:19

Mass Spectrometry: Overview

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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...
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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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使用机器学习推进MS/MS光谱的预测.

Julia Nguyen1, Richard Overstreet2, Ethan King1

  • 1Computing and Analytics Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.

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概括

使用机器学习预测质谱学光谱面临挑战. 提高准确性需要精心策划的数据集,适当的能量水平,以及与实验人员的合作,以可靠地识别小分子.

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科学领域:

  • 分析化学 分析化学
  • 计算化学的计算化学
  • 生物化学 生化学

背景情况:

  • 双重质谱 (MS/MS) 对于识别小分子和代谢物至关重要.
  • 目前的识别依赖于将实验光谱与参考图书馆相匹配,这些图书馆的覆盖范围有限.
  • 目前正在开发in silico光谱预测方法,以扩展光谱库.

研究的目的:

  • 为了调查在实现快速和准确的挑战在微小分子的MS/MS光谱预测.
  • 为了解决通用机器学习基准测试在评估光谱预测算法的局限性.
  • 提出提高计算光谱预测可靠性的策略.

主要方法:

  • 对MS/MS光谱预测的机器学习和深度学习方法的审查和分析.
  • 评估常见的基准分析实践及其对报告准确性的影响.
  • 确定影响预测性能的关键因素.

主要成果:

  • 一般的基准测试策略可以导致对光谱预测模型的误导性高准确度得分.
  • 预测准确度受到数据集策划和适当碰撞能量的选择的影响.
  • 当前的算法在预测各种小分子的光谱时面临着更大的挑战.

结论:

  • 改进in silico MS/MS光谱预测需要仔细的数据整理和对碰撞能量等实验参数的考虑.
  • 计算科学家和实验性质谱学家之间更紧密的合作是必不可少的.
  • 需要精细的方法来克服当前的局限性,并实现真正准确的光谱预测,用于更广泛的应用.