在光谱学中复杂值化学:部分最小平方回归.
Thomas G Mayerhöfer1,2, Oleksii Ilchenko3,4, Andrii Kutsyk4
1Leibniz Institute of Photonic Technology (Leibniz-IPHT), Albert-Einstein-Str. 9, 07745 Jena, Germany.
Applied spectroscopy
|November 18, 2025
概括
复杂值化学测量,包括真实和虚拟的光谱数据,比传统方法提供了显著的改进. 本研究引入了复杂值部分最小方程 (PLS) 回归,用于增强的光谱分析.
科学领域:
- 化学测量 化学测量 化学测量
- 频谱学是一种光谱学.
- 数据分析 数据分析
背景情况:
- 传统的化学测量通常只使用光谱数据的虚构部分 (例如吸收率).
- 复杂值化学测量利用了光谱的真实部分 (例如,折射率) 和虚构部分.
- 克拉默斯-克罗尼格转换允许扩展到吸收和拉曼光谱.
研究的目的:
- 通过整合部分最小平方 (PLS) 回归来扩展复杂值化学计量.
- 探索和比较实施复杂价值的PLS的不同策略.
- 评估复杂值的PLS与传统PLS的性能.
主要方法:
- 开发了使用非线性代部分最小平方 (NIPALS) 的真实和虚拟PLS组件的并行计算.
- 采用粗暴力量方法与嵌套的留出一个 (LOO) 交叉验证,从多种可能性中选择最佳解决方案.
- 应用单数值分解 (SVD) 直接用于复杂矩阵产品.
主要成果:
- 与传统的PLS相比,复杂值的PLS显示出明显较低的错误 (超过一个数量级).
- 当高波数折射率在混合物组件之间存在差异时,这种改善尤其显著.
- 在复杂的二元混合物的折射率光谱 (-二,-环,-CCl4) 上成功应用.
结论:
- 复杂值的PLS回归是一种强大的化学测量方法的扩展.
- 这种方法为分析光谱数据提供了更高的准确性,特别是对于混合物.
- 开发的方法为定量光谱分析提供了更强大的工具.
相关概念视频
UV–Vis Spectroscopy: Woodward–Fieser Rules
28.0K
UV–Visible absorption spectra of conjugated dienes arise from the lowest energy π → π* transitions. The light-absorbing part of the molecule is called the chromophore, and the substituents directly attached to the chromophore are called auxochromes. A strong correlation exists between the absorption maxima, λmax, and the structure of a conjugated π system. The Woodward–Fieser rules predict the value of λmax for a given structure by adding the...
28.0K
UV–Vis Spectroscopy of Conjugated Systems
8.2K
Organic compounds with conjugated double bonds show strong absorption features in the UV–visible region of the electromagnetic spectrum attributed to π → π* electronic excitations. Generally, a UV–vis absorption spectrum is recorded as a plot of absorbance vs wavelength. The wavelength of maximum absorbance, which manifests as a peak in the absorption spectrum, is denoted as λmax.
One of the factors influencing λmax is the extent of conjugation in...
One of the factors influencing λmax is the extent of conjugation in...
8.2K
Spectroscopy of Carboxylic Acid Derivatives
2.9K
Infrared spectroscopy is primarily used to determine the types of bonds and functional groups. In carboxylic acid derivatives, a typical carbonyl bond absorption is observed around 1650–1850 cm−1. For esters, the absorption is recorded at around 1740 cm−1, while acid halides show the absorption at about 1800 cm−1. Another acid derivative, the acid anhydrides, exhibit two carbonyl absorption around 1760 cm−1 and 1820 cm−1, arising from the symmetrical and...
2.9K
Ultraviolet and Visible (UV–Vis) Spectroscopy: Overview
4.4K
Ultraviolet–visible (UV–visible or UV–Vis) spectroscopy is an analytical technique that investigates the interaction between matter and UV–Vis light within the electromagnetic spectrum. This method is widely used for its versatility, simplicity, and relatively quick data acquisition, making it valuable for both qualitative and quantitative analysis. When UV–Vis radiation passes through a material, molecules absorb light depending on the energy required for...
4.4K
UV–Vis Spectroscopy: Molecular Electronic Transitions
2.7K
In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
2.7K
UV–Vis Spectrometers
3.3K
The absorbance of UV and visible (UV–visible) radiations is measured using a UV–visible spectrophotometer. Deuterium lamps, which emit UV radiation, and tungsten lamps, which produce radiation in the visible region, are used as light sources in UV–visible spectrophotometers. A monochromator or prism is used for diffraction grating, i.e., to split the incoming radiation into different wavelengths. A system of slits is used to focus the desired wavelength on the sample cell.
3.3K


