Ma Qing, Liu Ziyuan, Zhang Tingsong, Zhao Shangyong, Gao Xun, Sun Tong, Dai Yujia
Zhejiang A&F University, College of Opto-Electro-Mechanical Engineering, Hangzhou, 311300, China.
Changchun University of Science and Technology, College of Physics, Changchun, 130000, China.
Talanta. 2024 May 15;272:125745. doi: 10.1016/j.talanta.2024.125745. Epub 2024 Feb 12.
Laser-Induced Breakdown Spectroscopy (LIBS) instruments are increasingly recognized as valuable tools for detecting trace metal elements due to their simplicity, rapid detection, and ability to perform simultaneous multi-element analysis. Traditional LIBS modeling often relies on empirical or machine learning-based feature band selection to establish quantitative models. In this study, we introduce a novel approach-simultaneous multi-element quantitative analysis based on the entire spectrum, which enhances model establishment efficiency and leverages the advantages of LIBS. By logarithmically processing the spectra and quantifying the cognitive uncertainty of the model, we achieved remarkable predictive performance (R) for trace elements Mn, Mo, Cr, and Cu (0.9876, 0.9879, 0.9891, and 0.9841, respectively) in stainless steel. Our multi-element model shares features and parameters during the learning process, effectively mitigating the impact of matrix effects and self-absorption. Additionally, we introduce a cognitive error term to quantify the cognitive uncertainty of the model. The results suggest that our approach has significant potential in the quantitative analysis of trace elements, providing a reliable data processing method for efficient and accurate multi-task analysis in LIBS. This methodology holds promising applications in the field of LIBS quantitative analysis.
激光诱导击穿光谱(LIBS)仪器因其操作简单、检测快速以及能够进行多元素同步分析,日益被视为检测痕量金属元素的重要工具。传统的LIBS建模通常依靠基于经验或机器学习的特征波段选择来建立定量模型。在本研究中,我们引入了一种新颖的方法——基于全光谱的多元素同步定量分析,该方法提高了模型建立效率并充分利用了LIBS的优势。通过对光谱进行对数处理并量化模型的认知不确定性,我们在不锈钢中对痕量元素锰、钼、铬和铜实现了出色的预测性能(R值分别为0.9876、0.9879、0.9891和0.9841)。我们的多元素模型在学习过程中共享特征和参数,有效减轻了基体效应和自吸收的影响。此外,我们引入了一个认知误差项来量化模型的认知不确定性。结果表明,我们的方法在痕量元素定量分析中具有巨大潜力,为LIBS中高效准确的多任务分析提供了一种可靠的数据处理方法。这种方法在LIBS定量分析领域具有广阔的应用前景。