核磁共振-洋 - 一个透明的基于多模型的1D核磁共振解卷算法
Mathies Brinks Sørensen1, Michael Riis Andersen2, Mette-Maya Siewertsen1
1Department of Chemistry, Technical University of Denmark, Kgs Lyngby, DK-2800, Denmark.
Heliyon
|September 19, 2024
概括
NMR-Onion是一种新的开源算法,用于1D核磁共振 (NMR) 频谱的自动解卷. 它可以高效地处理复杂的线形状,并最大限度地减少过度的峰值检测,以便进行精确的分析.
科学领域:
- 分析化学 分析化学
- 频谱学是一种光谱学.
- 计算化学的计算化学
背景情况:
- 核磁共振 (NMR) 光谱对于阐明分子结构至关重要.
- 由于复杂的线形和重叠的信号,1D NMR光谱的自动解卷是具有挑战性的.
- 现有的方法可能会与不对称的非洛伦兹线形相扎,并可能导致过度的峰值检测.
研究的目的:
- 介绍NMR-Onion,这是一个开源的,计算效率高的算法,用于自动化1DNMR光谱解卷.
- 开发一种能够处理不对称的非洛伦兹线形状的工具.
- 提高NMR光谱分析的精度和效率.
主要方法:
- 使用Python和PyTorch开发一个算法.
- 实施两种创新的时间域模型,用于光谱解卷.
- 包括增强分辨率的峰值检测和数字过功能.
- 三种内置统计模型的集成,通过贝叶斯信息标准 (BIC) 进行自动选择.
- 通过模拟后不确定性评估来评估结果的可重复性.
主要成果:
- NMR-Onion提供了1D NMR光谱的计算效率高和自动解卷.
- 该算法成功地处理了不对称的非洛伦茨直线形状.
- 通过核心组件可以实现精确的峰值预测和高效的计算.
- 统计模型的自动选择和不确定性评估提高了可靠性.
- 过度的峰值检测被最小化,导致更清洁的光谱分析.
结论:
- NMR-Onion为自动化1DNMR光谱解卷提供了一个强大而高效的解决方案.
- 算法的处理复杂的线形和最小化假阳性的能力提高了数据解释.
- 对于化学和相关领域的研究人员来说,NMR-Onion是一个有价值的开源工具.
相关概念视频
01:04¹³C NMR: ¹H–¹³C Decoupling
1.0K
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...
A broadband decoupling technique is used to simplify these complex, sometimes overlapping, signals. Broadband decoupling relies on a...
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01:20¹³C 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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01:162D NMR: Overview of Homonuclear Correlation Techniques
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Homonuclear correlation spectroscopy (COSY) is a powerful technique used in Nuclear Magnetic Resonance (NMR) spectroscopy to study the correlations between nuclei of the same type within a molecule. It provides information about scalar couplings between adjacent nuclei, which helps determine connectivity and structural information. There are several COSY variants, each with its unique strengths and experimental parameters.
COSY90 is the standard two-dimensional (2D) COSY experiment that...
COSY90 is the standard two-dimensional (2D) COSY experiment that...
173
01:02¹H NMR: Interpreting Distorted and Overlapping Signals
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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...
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...
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01:12Two-Dimensional (2D) NMR: Overview
632
The 1D NMR spectrum of large and complex molecules like natural products has complicated splitting patterns and overlapping signals, which can be easily interpreted using 2-dimensional (2D) NMR. Unlike 1D NMR, 2D NMR has two frequency axes that provide the coupling information between the nucleus A and nucleus B in a molecule. The process from which 2D spectra are obtained has four steps.
The first step is the preparation period, during which nucleus A is excited with a radiofrequency pulse....
The first step is the preparation period, during which nucleus A is excited with a radiofrequency pulse....
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01:182D NMR: Overview of Heteronuclear Correlation Techniques
163
Heteronuclear correlation spectroscopy is an analytical technique that investigates the coupling between different types of nuclei, often a proton and an X-nucleus, such as carbon-13 or nitrogen-15. This method is commonly used in nuclear magnetic resonance (NMR) spectroscopy to gain insights into complex chemical compounds' structural and compositional aspects. A typical heteronuclear correlation spectrum displays X-nucleus chemical shifts on one axis and a proton spectrum on the other...
163