通过人工神经网络和接口评估对OEL材料质谱的定量和定性分析:来自VAMAS实验室间研究的结果
Satoka Aoyagi1, David J H Cant2, Michael Dürr3
1Faculty of Science and Technology, Seikei University, Musashino, Tokyo 180-8633, Japan.
Analytical chemistry
|September 16, 2023
概括
一个人工神经网络 (ANN) 系统使用质谱学有效量化了二元混合物,如tris(2-phenylpyridinato) (III) (Ir(ppy) 和tris(8-hydroxyquinolinato) (Alq),即使使用矩阵效应.
科学领域:
- 材料科学 材料科学 材料科学
- 分析化学 分析化学
- 频谱学是一种光谱学.
背景情况:
- 对有机电子材料的定量分析,如tris ((2-phenylpyridinato) (III) (Ir ((ppy) 3) 和tris ((8-hydroxyquinolinato) (Alq3),对于设备性能至关重要.
- 质谱学中的矩阵效应可以使二进制混合物的分析复杂化,需要先进的校正方法.
- 在多层有机材料中界面的确定需要精确的分析技术.
研究的目的:
- 评估人工神经网络 (ANN) 系统的有效性,用于使用质谱对Ir(ppy)3和Alq3的二进制混合物的定量分析.
- 评估ANN在纠正矩阵效应和确定多层样本中的接口方面的能力.
- 在没有事先信息的情况下调查分子组件的关键质量峰值的识别.
主要方法:
- 用不同比例的Ir ((ppy) 3和Alq3的二进制混合物作为单层和多层制备.
- 样品使用飞行时间二次离子质谱 (ToF-SIMS),OrbiSIMS,激光吸附离子化 (LDI),中性集群诱导的吸附/离子化 (DINeC) 和X射线光电子光谱 (XPS) 进行分析.
- 用一个简单的人工神经网络 (ANN) 和一个隐藏层来分析质谱.
主要成果:
- 该ANN系统成功预测了未知二进制混合样本中的Ir(ppy) 3比率,证明了矩阵效应校正.
- 多层样本中的接口组成被ANN准确地确定,与XPS和ToF-SIMS深度配置文件相对应.
- 该ANN确定了与每个分子相关的显著质量峰值,峰值选择取决于所使用的电离方法.
结论:
- 简单的ANN方法是复杂混合物的定量分析的宝贵工具,即使存在矩阵效应.
- 该ANN可以识别分子识别的特征性质量峰值,并推断混合条件,帮助进一步分析.
- 这种方法对分析有机电子材料和其他复杂样品,需要精确的量化和组件识别,显示出希望.
相关概念视频
Mass Spectrometry: Complex Analysis
820
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...
820
Mass Spectrometry: Overview
5.3K
Mass spectrometry is an analytical technique used to determine the molecular mass and molecular formula of a compound. The basic principle of mass spectrometry is to generate ions from the analyte molecule and measure these ion abundances against their molecular mass. One common type of ionization, known as electrospray ionization or EI, bombards the analyte molecules in the gas phase with high-energy electron beams. The electron beams displace an electron from the molecule and leave...
5.3K
Mass Spectrum: Interpretation
1.3K
An unknown compound can be established by identifying the molecular ion peak in the mass spectrum. The molecular ion peak is often weak or absent due to the predominance of fragmentation in high-energy electron beams. In such cases, a low-energy electron beam can be used to scan the spectrum to enhance the intensity of the molecular ion peak. Additionally, chemical ionization, field ionization, and desorption ionization spectra are used to obtain a relatively intense molecular ion peak.
To...
To...
1.3K
Mass Spectrometry of Amines
4.2K
In mass spectroscopy, amines undergo fragmentation to give parent ions with odd molecule weights. This observed mass spectrum follows the nitrogen rule: a molecule with an odd number of nitrogen atoms produces a parent ion with an odd molecular weight. The remaining fragments have an even mass.
Amines undergo fragmentation through α cleavage, producing nitrogen-containing cations—iminium ions—and alkyl radicals. Mass spectra of aromatic and cyclic aliphatic amines exhibit...
Amines undergo fragmentation through α cleavage, producing nitrogen-containing cations—iminium ions—and alkyl radicals. Mass spectra of aromatic and cyclic aliphatic amines exhibit...
4.2K
Mass Spectrometers
5.6K
This lesson details the instrumentation of a mass spectrometer—a physical instrument to perform mass spectrometry on analyte molecules and record the characteristic mass spectra. This is achieved via three chief functions:
5.6K
Mass Analyzers: Overview
716
The mass analyzer is a crucial component of the mass spectrometer. In the ionization chamber, the vaporized sample is bombarded with a high-energy electron beam to generate a radical cation and further fragment into neutral molecules, radicals, and cations. A series of negatively charged accelerator plates accelerate the cations into the mass analyzer. The mass analyzer separates ions according to their mass-to-charge (m/z) ratios and then directs them to the detector. The common types of mass...
716


