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相关概念视频

¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

1.3K
A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...
1.3K
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
Experimental Determination of Chemical Formula02:37

Experimental Determination of Chemical Formula

37.7K
The elemental makeup of a compound defines its chemical identity, and chemical formulas are the most concise way of representing this elemental makeup. When a compound’s formula is unknown, measuring the mass of its constituent elements is often the first step in determining the formula experimentally.
37.7K
2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)01:19

2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)

660
Heteronuclear single-quantum correlation spectroscopy (HSQC) is a 2D NMR technique that reveals one-bond correlations between hydrogen and a heteronucleus. The HSQC experiment is similar to the heteronuclear correlation experiment (HETCOR) but is more sensitive. In the HSQC spectrum, the proton chemical shift is plotted on the horizontal F2 axis, while the 13C chemical shift is plotted on the vertical F1 axis. The corresponding proton and 13C spectra are also shown. The HSQC contour plot does...
660
Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule01:10

Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule

1.2K
In the AX proton spin system, proton A can sense the two spin states of a coupled proton X, resulting in a doublet NMR signal with two peaks of equal (1:1) intensity. When proton A is coupled to two equivalent protons (AX2 spin system), the spin states of each X can be aligned with or against the external field, creating three possible scenarios. This results in a 1:2:1  triplet signal, where the central peak corresponds to the chemical shift of A and is twice as large or intense as the...
1.2K
Mass Spectrum: Interpretation01:24

Mass Spectrum: Interpretation

1.1K
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...
1.1K

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Updated: Jun 12, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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一个数据驱动的算法来确定H-MRS基础集组成.

Christopher W Davies-Jenkins1,2, Helge J Zöllner1,2, Dunja Simicic1,2

  • 1The Russell H. Morgan Department of Radiology and Radiological Science, Johns Hopkins University School of Medicine, Baltimore, MD, USA.

bioRxiv : the preprint server for biology
|September 24, 2024
PubMed
概括
此摘要是机器生成的。

本研究引入了一种新的数据驱动方法,使用贝叶斯信息标准 (BIC) 来确定磁共振光谱 (MRS) 的最佳基础. 这种方法提高了临床环境中代谢物量化的可重现性和客观性.

关键词:
2HG 2HG 时间囊氨酸 (cystathionine) 是一种氨酸.设置的基础 设置的基础信息标准 信息标准 信息标准磁共振光谱学 磁共振光谱学模型选择,模型选择.

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科学领域:

  • 神经成像是一种神经成像.
  • 生物物理学的生物物理.
  • 计算生物学 计算生物学

背景情况:

  • 磁共振光谱 (MRS) 数据的定量分析依赖于准确的代谢物基数组进行建模.
  • 目前缺乏关于理想基础集合组成的共识,这阻碍了MRS研究的可重复性.
  • 运营商偏见和主观标准有助于MRS数据分析的变化.

研究的目的:

  • 开发和验证一种新的,数据驱动的方法来选择磁共振光谱 (MRS) 基准集.
  • 用贝叶斯信息标准 (BIC) 来确定客观的基础集合组成.
  • 提高定量MRS分析的可复制性和客观性.

主要方法:

  • 开发了一种代算法来构建基础集,以BIC分数为指导.
  • 两个停止条件 (最大BIC和零振幅) 被调查用于算法终止.
  • 在单个频谱和组级别使用合成大脑和瘤光谱来评估基准组选择.

主要成果:

  • 衍生基础集准确识别了高度代谢物,并提供了良好的光谱匹配.
  • 通过单一频谱的基准测定,获得了77-87%的准确性.
  • 集团层面的优化提高了基准集的确定精度,达到84-92%.

结论:

  • 对MRS的数据驱动基础集确定是可行的和有效的.
  • 这种方法有可能减少操作员偏见,提高MRS的客观性.
  • 这种方法的完善可以显著提高MRS的临床效用.