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相关概念视频

¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)01:20

¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)

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When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...
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¹³C NMR: ¹H–¹³C Decoupling01:04

¹³C NMR: ¹H–¹³C Decoupling

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The probability of having two carbon-13 atoms next to each other is negligible because of the low natural abundance of carbon-13. Consequently, peak splitting due to carbon-carbon spin-spin coupling is not observed in spectra. However, protons up to three sigma bonds away split the carbon signal according to the n+1 rule, resulting in complicated spectra.
A broadband decoupling technique is used to simplify these complex, sometimes overlapping, signals. Broadband decoupling relies on a...
947
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

922
Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
922
NMR Spectrometers: Resolution and Error Correction01:14

NMR Spectrometers: Resolution and Error Correction

589
When magnetic nuclei in a sample achieve resonance and undergo relaxation, the signal detected in NMR is an approximately exponential free induction decay. Fourier transform of an exponential decay yields a Lorentzian peak in the frequency domain. Lorentzian peaks in an NMR spectrum are defined by their amplitude, full width at half maximum, and position, where the peak width is governed by the spin-spin relaxation time alone. In real experiments, however, the applied magnetic field is rendered...
589
High-Performance Liquid Chromatography: Types of Detectors01:15

High-Performance Liquid Chromatography: Types of Detectors

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The role of the detectors in High-Performance Liquid Chromatography (HPLC) is to analyze the solutes as they exit from the chromatographic column. The detector recognizes the solute's property and generates corresponding electrical signals, which are converted into a readable graph of the detector's response versus elution time called a chromatogram at the computer. There are several types of HPLC detectors, each with its own advantages and limitations, depending on the analyte...
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相关实验视频

Updated: May 11, 2025

An Integrated Workflow of Identification and Quantification on FDR Control-Based Untargeted Metabolome
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基于深度学习的诱光谱的预测,用于在光谱图书馆搜索中对错误发现率的估计.

Chak Ming Jerry Chan1, Dominik Madej1, Chun Kit Jason Chung1

  • 1Department of Chemical and Biological Engineering, The Hong Kong University of Science and Technology, Clear Water Bay, Hong Kong, China 999077.

Journal of proteome research
|April 19, 2025
PubMed
概括

这项研究引入了一种新的混合和预测方法,用于在蛋白质组数据分析中生成诱光谱. 这种方法提高了对预测的光谱库的错误发现率估计,而不需要模板光谱.

关键词:
错误发现率 错误发现率酸标识 酸标识预测的诱猎枪蛋白质组学 猎枪蛋白质组学

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科学领域:

  • 蛋白质组学是指蛋白质组学.
  • 计算生物学 计算生物学
  • 生物信息学是一种生物信息学.

背景情况:

  • 预测的光谱库为蛋白质组数据分析提供了广泛的覆盖范围.
  • 目标诱搜索是蛋白质组学中错误发现率 (FDR) 估计的标准方法.
  • 现有的诱生成方法在实验库中得到验证,但在预测库中没有.

研究的目的:

  • 在预测的图书馆场景中评估诱方法的性能.
  • 引入和评估一种新的诱生成方法:混合和预测.
  • 为了确定预测诱对FDR估计的有效性.

主要方法:

  • 探索混合和预测诱图书馆生成方法.
  • 在不依赖模板光谱的情况下生成诱光谱.
  • 对拟议的诱方法的性能进行实验验证.

主要成果:

  • 混合和预测方法产生了各种各样的诱光谱,没有模板光谱.
  • 在预测的库场景中阐明了诱方法的性能.
  • 该研究证明了预测诱的质量,用于准确的FDR估计.

结论:

  • 混合和预测方法是预测光谱库中诱生成的可行策略.
  • 这种方法扩大了预测库在蛋白质组数据分析中的实用性.
  • 这些发现支持使用预测的诱来进行强大的FDR控制.