Neural Networks for Quantifying Laboratory Confocal Micro X-ray Fluorescence Measurements

IF 6.7 1区 化学 Q1 CHEMISTRY, ANALYTICAL Analytical Chemistry Pub Date : 2025-03-27 DOI:10.1021/acs.analchem.4c06545
Frank Förste, Leona Bauer, Yannick Wagener, Felix Hilgerdenaar, Felix Möller, Birgit Kanngießer, Ioanna Mantouvalou
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Abstract

The quantification of confocal micro X-ray fluorescence spectroscopy (CMXRF) data obtained with polychromatic excitation in a laboratory setup is challenging. Complex dependencies, an elaborate setup calibration and nontrivial data evaluation makes it a time-consuming and intricate task. In this work we introduce the first application of a neural network for the quantification of homogeneous bulk samples, which significantly simplifies the evaluation and effectively eliminates the need for human input. The training of the neural network is performed on simulated data. For this, a simulation routine for CMXRF data of homogeneous bulk samples is introduced. The neural network is trained to simultaneously quantify the elemental concentrations of 53 elements, the density of the sample and the surface position directly from depth profiling measurements. As a result, the CMXRF evaluation is substantially simplified and the potential of the used neural network for feature extraction and prediction is demonstrated.

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用于定量实验室共聚焦微x射线荧光测量的神经网络
在实验室装置中,用多色激发获得的共聚焦微x射线荧光光谱(CMXRF)数据的定量具有挑战性。复杂的依赖关系,复杂的设置校准和重要的数据评估使其成为一项耗时且复杂的任务。在这项工作中,我们首次将神经网络应用于均质散装样品的量化,这大大简化了评估并有效地消除了对人工输入的需要。在模拟数据上对神经网络进行训练。为此,介绍了均匀体样CMXRF数据的仿真程序。神经网络经过训练,可以同时量化53种元素的元素浓度、样品的密度和直接从深度剖面测量得到的表面位置。结果,大大简化了CMXRF评估,并证明了所使用的神经网络在特征提取和预测方面的潜力。
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来源期刊
Analytical Chemistry
Analytical Chemistry 化学-分析化学
CiteScore
12.10
自引率
12.20%
发文量
1949
审稿时长
1.4 months
期刊介绍: Analytical Chemistry, a peer-reviewed research journal, focuses on disseminating new and original knowledge across all branches of analytical chemistry. Fundamental articles may explore general principles of chemical measurement science and need not directly address existing or potential analytical methodology. They can be entirely theoretical or report experimental results. Contributions may cover various phases of analytical operations, including sampling, bioanalysis, electrochemistry, mass spectrometry, microscale and nanoscale systems, environmental analysis, separations, spectroscopy, chemical reactions and selectivity, instrumentation, imaging, surface analysis, and data processing. Papers discussing known analytical methods should present a significant, original application of the method, a notable improvement, or results on an important analyte.
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