相关实验视频

Updated: Jul 18, 2025

Chromatographic Fingerprinting by Template Matching for Data Collected by Comprehensive Two-Dimensional Gas Chromatography

Chromatographic Fingerprinting by Template Matching for Data Collected by Comprehensive Two-Dimensional Gas Chromatography

Published on: September 2, 2020

现代分析数据的相关性分析 - - 对光谱和色谱变量进行化学剖析

Gabriely S Folli¹, Ellisson H de Paulo¹, Francine D Santos¹

¹Laboratory of Chemometrics, Center of Competence in Petroleum Chemistry - NCQP, Laboratory of Research and Development of Methodologies for Analysis of Oils - LabPetro, Exact Sciences Center, Federal University of Espírito Santo (UFES), Vitória, Espírito Santo 29075-910, Brazil. paulo.filgueiras@ufes.br.

Analytical methods : advancing methods and applications

|August 25, 2023

概括

本研究评估了定量分析的各种分析技术中的多对线性. 近红外 (NIR) 和中红外 (MIR) 光谱显示高相关性,使它们适合部分最小方程 (PLS) 建模.

科学领域:

分析化学分析化学
频谱学是一种光谱学.
化学测量化学测量化学测量

背景情况:

多变量校准,特别是部分最小平方 (PLS),是分析具有高多对线性复杂化学数据的标准.
虽然对于近红外 (NIR) 和中红外 (MIR) 光谱等技术有效,但PLS可能会在变量之间的相关性较低的矩阵中扎.
某些分析技术可能需要替代或补充方法来克服模拟相关信息的局限性.

研究的目的:

评估跨多种分析技术的多线性和信息相关性.
根据每个技术固有的数据特征来确定部分最小平方 (PLS) 对于定量分析的适用性.
为不同的光谱和光谱数据类型选择适当的化学测量方法提供指导.

主要方法:

使用描述性统计数据评估多对线性,包括确定系数 (R2).
主要组件分析 (PCA) 的应用,以可视化和量化数据集内相关信息的分布.
对高温气体染色学 (HTGC),NIR,MIR,1H核磁共振 (1H NMR),13C核磁共振 (13C NMR) 和电喷离子化里埃转换离子循环电子共振质谱 (ESI) (±) FT-ICR MS) 的数据进行比较分析.

主要成果:

近红外 (NIR) 和中红外 (MIR) 光谱显示出高度的可变相关性.
13C核磁共振 (13C NMR) 和ESI (±) FT-ICR质谱 (MS) 呈现出更离散,更少相关的数据配置文件.
1H核磁共振 (1H NMR) 数据也显示了有效的PLS建模的潜力.

结论:

部分最小平方 (PLS) 非常适合对NIR,MIR和1HNMR数据进行定量分析,因为它们固有的多线性.
像13C核磁共振和质谱学这样的技术,具有较少相关变量的特点,可能会从与PLS结合的替代算法或变量选择策略中受益.
了解数据相关性对于优化多变量定量分析和选择适当的化学测量模型至关重要.

更多相关视频

Author Spotlight: Emerging Technologies and Advanced Tools for Decoding Metabolomics Data Analysis

Author Spotlight: Emerging Technologies and Advanced Tools for Decoding Metabolomics Data Analysis

Published on: November 10, 2023

Pure Shift Nuclear Magnetic Resonance: a New Tool for Plant Metabolomics

Pure Shift Nuclear Magnetic Resonance: a New Tool for Plant Metabolomics

Published on: July 31, 2021

相关概念视频

Gas Chromatography–Mass Spectrometry (GC–MS)

Gas Chromatography–Mass Spectrometry (GC–MS)

Gas chromatography–mass spectrometry (GC–MS) is the combination of analytical techniques of gas chromatography and mass spectrometry in a single instrument for analyzing a mixture of compounds. The gas chromatograph separates the compounds in the mixture, and the mass spectrometer analyzes each compound separately to determine the molecular masses and molecular structures.
A gas chromatograph consists of a long, narrow capillary column with a polysiloxane coating on the inner wall....

Chromatographic Methods: Classification

Chromatographic Methods: Classification

Chromatographic techniques are classified in three ways: the classification is based on the physical state of the stationary and mobile phases, how the mobile phase and the stationary phase contact each other, or through the chemical or physical processes that isolate the components of the sample. Typically, the mobile phase is either a liquid or gas, while the stationary phase is either a solid or a liquid layer applied to a solid surface.
Chromatographic techniques are typically named by...

2D NMR: Overview of Heteronuclear Correlation Techniques

2D NMR: Overview of Heteronuclear Correlation Techniques

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...

Optimizing Chromatographic Separations

Optimizing Chromatographic Separations

Optimizing chromatographic separations is crucial for obtaining clean separations in a minimum amount of time. Optimization is required for several factors, including kinetic effects related to band broadening, plate height, capacity factor, and separation factor.
Band broadening refers to spreading solute bands as they travel through the column. This broadening can impact resolution. Plate height (H) represents the length required for one theoretical plate. A lower plate height corresponds to...

Chromatographic Methods: Terminology

Chromatographic Methods: Terminology

Chromatography is an analytical technique widely used in fields such as chemistry, biology, environmental science, and pharmaceuticals to separate the components of a mixture and identify substances between them. The process of chromatography is based on the interactions between two distinct phases: the stationary phase and the mobile phase. The stationary phase is fixed in place by a supporting material, while the mobile phase moves over it, carrying the solutes. As the mobile phase travels,...

Mass Spectrometry: Complex Analysis

Mass Spectrometry: Complex Analysis

Mass spectrometry is an important technique for the identification of pure compounds. However, it has some limitations for the analysis of complex mixtures, often due to excessive fragmentation making the spectrum too complicated to decipher. Mass spectrometry can be combined with suitable separation methods in sequence, forming hyphenated methods, which are useful in the analysis of complex mixtures.
GC–MS is a powerful hyphenated method commonly used in forensics and environmental...