基于峰值的突出和宽度的拉曼光谱中,用于删除尖峰的直观方法
1Instituto de Catálisis y Petroleoquímica (ICP), CSIC, Marie Curie, 2, Madrid, 28049, Spain.
Analytica chimica acta
|February 14, 2024
概括
拉曼光谱中的宇宙射线尖峰可能会导致数据错误. 本研究介绍了两个开源算法,用于自动检测和纠正尖峰,改进了拉曼光谱数据处理.
科学领域:
- 频谱学是一种光谱学.
- 数据科学数据科学数据科学
- 材料科学 材料科学 材料科学
背景情况:
- 宇宙射线尖峰是拉曼光谱学中常见的工件.
- 这些峰值会导致关键数据处理步骤中的错误,例如校准和规范化.
- 开源尖峰移除工具的有限可用性阻碍了有效的拉曼光谱数据预处理.
研究的目的:
- 开发和验证开源算法,用于在拉曼光谱数据中检测和纠正尖峰.
- 为改善拉曼数据处理工作流提供可访问和高效的工具.
- 解决需要可靠的方法来处理宇宙射线工件的需求.
主要方法:
- 开发了两个算法:一个基于峰值宽度和突出度,另一个使用突出度/宽度比.
- 这些算法在合成和真实拉曼光谱上进行了测试,这些光谱来自石墨烯,石和聚烯.
- 实现了尖峰的自动识别,包括低强度的尖峰 (低至最高峰的10%).
主要成果:
- 这两种算法都表现出高效可靠的峰值检测和校正能力.
- 突出/宽度比算法允许使用计算的检测极限自动检测异常值.
- 在不同的材料和噪声水平中证明了多功能性,有效地检测低强度尖峰.
结论:
- 经过验证,直观和开源算法为拉曼光谱数据提供自动校正.
- 不需要预处理步骤,如校准或基线减去.
- 高效的Python实现允许无集成到现有的开源拉曼光谱包.
相关概念视频
Raman Spectroscopy: Overview
390
The underlying principle of Raman spectroscopy is based on the interaction between light and matter, specifically molecules' inelastic scattering of photons. When a monochromatic beam of light, typically from a laser source, interacts with a sample, most scattered light has the same frequency as the incident light. This is known as Rayleigh scattering.
However, a small fraction of the scattered light exhibits a frequency shift due to the exchange of energy between the incident photons and...
However, a small fraction of the scattered light exhibits a frequency shift due to the exchange of energy between the incident photons and...
390
Raman Spectroscopy Instrumentation: Overview
372
A conventional Raman spectrophotometer includes a laser source, a sample holding system, a wavelength selector, and a detector.
The monochromatic laser source, typically using visible or near-infrared radiation, generates a highly focused beam of light. This light interacts with the molecules of the sample, scattering some of the light. Liquid and gaseous samples are usually tested in ordinary glass capillaries, while solids can be analyzed as powders packed in capillaries or as potassium...
The monochromatic laser source, typically using visible or near-infrared radiation, generates a highly focused beam of light. This light interacts with the molecules of the sample, scattering some of the light. Liquid and gaseous samples are usually tested in ordinary glass capillaries, while solids can be analyzed as powders packed in capillaries or as potassium...
372
¹³C NMR: ¹H–¹³C Decoupling
1.1K
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...
1.1K
¹H NMR: Interpreting Distorted and Overlapping Signals
1.0K
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...
1.0K
¹H NMR Signal Integration: Overview
1.5K
The intensity of a signal, which can be represented by the area under the peak, depends on the number of protons contributing to that signal. The area under each peak is shown as a vertical line called an integral, with the integral value listed under it, as seen in the proton NMR spectrum of benzyl acetate. Each integral value is divided by the smallest integral value to obtain the ratio of the number of protons producing each signal. The ratio reveals the relative number of protons and not...
1.5K
NMR Spectrometers: Resolution and Error Correction
695
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...
695


