基于堆叠和回归的光谱组合预处理方法及其在近红外光谱分析中的应用
Haowen Huang1, Zile Fang1, Yuelong Xu1
1College of New Materials and New Energies, Shenzhen Technology University, Shenzhen, 518118, PR China.
Talanta
|May 18, 2024
概括
一种新的堆叠预处理回归 (SPRR) 方法通过结合多种预处理技术来增强光谱数据分析. 与传统方法相比,这种整体方法可以提高预测模型的准确性和可靠性.
科学领域:
- 化学测量 化学测量 化学测量
- 机器学习 机器学习
- 频谱学是一种光谱学.
背景情况:
- 光谱预处理对于消除噪声和提高预测模型性能至关重要.
- 现有的方法往往忽略了来自各种预处理技术的补充信息,从而限制了模型的准确性.
- 目前的集合方法可能无法充分利用光谱数据的潜力.
研究的目的:
- 提出一种新的光谱集预处理方法,堆叠预处理回归 (SPRR),以解决现有技术的局限性.
- 为了利用集体学习和回归来改善光谱数据的利用.
- 提高使用光谱数据的预测模型的准确性和可靠性.
主要方法:
- 将多种不同的光谱预处理技术应用于原始光谱数据,创建多样化的数据集.
- 在每个预处理数据集上训练了个别回归 (RR) 基模型.
- 利用RR作为一个元模型,通过堆叠整合基本模型的输出.
主要成果:
- 相关性分析证实了不同预处理的光谱数据之间的重要补充信息.
- 与单个方法和平均集相比,SPRR在六个不同的数据集 (果,肉类,小麦,橄油,平板,玉米) 中表现出更高的准确性和可靠性.
- 在相同的实验条件下,SPRR超越了四种常见的集合预处理方法.
结论:
- 拟议的SPRR方法有效地捕获来自各种光谱预处理技术的互补信息.
- SPRR为光谱数据分析提供了强大而准确的方法,性能优于传统和现有合奏方法.
- 这种堆叠组合方法为推进光谱学中的化学测量和机器学习应用提供了强大的工具.
相关概念视频
¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)
1.0K
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...
1.0K
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
IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations
1.0K
Identical bonds within a polyatomic group can stretch symmetrically (in-phase) or asymmetrically (out-of-phase). Similar to hydrogen bonding, these vibrations also influence the shape of the IR peak. Generally, asymmetric stretching frequencies are higher than symmetric stretching frequencies. For example, primary amines exhibit two distinct IR peaks between 3300–3500 cm−1 corresponding to the symmetric and asymmetric N-H stretching, while secondary amines exhibit a single...
1.0K
IR Frequency Region: Fingerprint Region
866
IR spectra are divided into two main regions: the diagnostic region and the fingerprint region. The diagnostic region of the spectrum lies above 1500 cm−1. The absorptions resulting from single-bond vibrations of the N–H, C–H, and O–H stretch at higher wavenumbers and appear on the left side of the spectrum. The stretching absorptions of the C≡C and C≡N occur between 2100–2300 cm−1. In contrast, those arising from stretching absorptions of the...
866
Raman Spectroscopy: Overview
363
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...
363
IR Frequency Region: X–H Stretching
969
In IR spectroscopy, signals produced by the X−H bonds (such as C−H, O−H, or N−H) can be observed in the frequency range of 2700–4000 cm–1. The C−H stretching vibration forms sharp bands in the region 2850–3000 cm–1. The presence of the O−H stretching vibration leads to the forming of an absorption band in the frequency range 3650–3200 cm−1. At the same time, N−H stretching can be confirmed by absorption bands in...
969


