人工智能,机器学习和化学测量的趋势,应用于化学数据
Rola Houhou1,2, Thomas Bocklitz1,2
1Institute of Physical Chemistry Friedrich-Schiller-University Jena Jena Germany.
Analytical science advances
|May 8, 2024
概括
化学计量,机器学习和深度学习等人工智能 (AI) 方法可以增强化学数据分析. 本综述强调了化学和光谱数据的AI的2020年趋势,最大限度地提取信息和应用可能性.
科学领域:
- 分析化学 分析化学
- 数据科学数据科学数据科学
- 计算化学计算化学
背景情况:
- 人工智能 (AI) 方法,包括化学测量,机器学习 (ML) 和深度学习 (DL),为数据解释提供了强大的工具.
- 这些人工智能技术能够全面利用数据,最大限度地了解过程,相互作用和样本特征.
- 人工智能在化学数据分析中的应用可以追溯到20世纪70年代,近年来不断进步.
研究的目的:
- 审查基于人工智能的化学和光谱数据分析方法的最新趋势,重点关注2020年的发展.
- 探索化学测量,机器学习和深度学习的应用,从化学数据集中提取信息.
- 通过先进的AI技术,讨论化学数据的增强应用可能性.
主要方法:
- 专注于从2020年起应用到化学和光谱数据的化学测量,机器学习和深度学习的最新趋势.
- 讨论化学数据分析的反向建模技术.
- 检查各种测量技术中的光谱和图像数据的数据预处理和建模策略.
主要成果:
- 基于人工智能的方法显著提高了化学数据的理解和利用.
- 最近的趋势表明,用于光谱和图像数据的ML和DL应用程序的复杂性增加了.
- 有效的预处理和反向建模对于从复杂的化学数据集中最大限度地获取信息至关重要.
结论:
- 化学测量,机器学习和深度学习对于现代化学数据分析至关重要.
- 人工智能工具能够更准确和自动地提取信息,扩大化学数据的实用性.
- 对化学人工智能的持续研究有望在理解和应用方面取得进一步的突破.
相关概念视频
01:11Applications of IR Spectroscopy: Overview
581
The non-destructive nature and ability to provide valuable chemical information make IR spectroscopy a versatile technique with broad applications in various scientific and industrial fields. IR spectroscopy is commonly used to identify and characterize organic and inorganic compounds. It provides information about the functional groups present in a molecule and the bonding between atoms. This helps in the structural elucidation of compounds during organic synthesis, pharmaceutical research,...
581
01:10Qualitative Analysis
246
Qualitative analysis is the process of identifying elements, ions, or compounds in an unknown sample. It is the first and most fundamental type of analysis based on the hierarchy of analytical goals. This hierarchy is significant as it provides a structured approach to scientific research, with qualitative analysis serving as the initial step, providing essential information before moving on to quantitative or other forms of analysis.
There are two main approaches to qualitative analysis:...
There are two main approaches to qualitative analysis:...
246
01:27Inductive Effects on Chemical Shift: Overview
1.1K
The protons in unsubstituted alkanes are strongly shielded with chemical shifts below 1.8 ppm. Methine, methylene, and methyl protons appear at approximately 1.7, 1.2 and 0.7 ppm, while the proton signal from methane appears at 0.23 ppm. An electronegative substituent, such as chlorine, withdraws the electron density from the protons, increasing their chemical shift. Progressive substitution of the hydrogens in methane by chlorine shifts the proton signals increasingly downfield, to 3.05 ppm in...
1.1K
01:21Mass Spectrometry: Complex Analysis
760
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...
GC–MS is a powerful hyphenated method commonly used in forensics and environmental...
760
01:15Data Validation
161
Method validation is a crucial process in analytical chemistry designed to confirm that a given method consistently produces reliable and high-quality results. This process is essential when a method is applied to different sample matrices or when procedural modifications are made, ensuring that the results meet acceptable standards across various applications.
Key parameters for method validation include:
Key parameters for method validation include:
161
01:15High-Performance Liquid Chromatography: Types of Detectors
539
The role of the detectors in High-Performance Liquid Chromatography (HPLC) is to analyze the solutes as they exit from the chromatographic column. The detector recognizes the solute's property and generates corresponding electrical signals, which are converted into a readable graph of the detector's response versus elution time called a chromatogram at the computer. There are several types of HPLC detectors, each with its own advantages and limitations, depending on the analyte...
539