基于 LSTM-EEMD 特征挖掘的微型质谱仪信号处理。

IF 5.6 1区 化学 Q1 CHEMISTRY, ANALYTICAL Talanta Pub Date : 2025-01-01 Epub Date: 2024-09-23 DOI:10.1016/j.talanta.2024.126904
Chenrui Zhan, Zisheng Ju, Binrui Xie, Jiwen Chen, Qiang Ma, Ming Li
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引用次数: 0

摘要

微型质谱仪由于体积小、成本低,在现场检测方面具有巨大的应用潜力。然而,其检测精度受到样品预处理和环境条件等因素的严重影响。在本研究中,我们提出了一种基于长短期记忆-集合经验模式分解(LSTM-EEMD)的数据处理方法,以提高微型质谱仪现场检测数据的质量。EEMD 方法可以清晰地分解小型质谱仪信号中的不同物理特征成分,而 LSTM 方法则可以自适应地学习信号的内部特征关系。因此,将二者结合起来,可以自适应地优化 EEMD 信号重构的参数,从而得到优化的系数。与之前的 EEMD 特征增强方法相比,LSTM-EEMD 方法不仅显著提高了数据的决定系数(R2)和相对标准偏差(RSD),增强了线性范围,而且在整个工作流程中实现了全自适应处理,大大提高了效率。利用微型质谱仪,获得了实际血液样本中 N-乙酰基-天冬氨酸(NAA)、2-羟基戊二酸(2-HG)和γ-氨基丁酸(GABA)的数据。实验结果表明,LSTM-EEMD 方法能显著提高生物样本数据在实际测试中的准确性和可用性,为相关领域的研究和应用提供了新的视角和可能性。
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Signal processing for miniature mass spectrometer based on LSTM-EEMD feature digging.

Miniature mass spectrometers exhibit immense application potential in on-site detection due to their small size and low cost. However, their detection accuracy is severely affected by factors such as sample pre-processing and environmental conditions. In this study, we propose a data processing method based on long short-term memory-ensemble empirical mode decomposition (LSTM-EEMD) to improve the quality of on-site detection data from miniature mass spectrometers. The EEMD method can clearly decompose the different physical feature components in the small-scale spectrometer signals, while the LSTM method can adaptively learn the internal feature relationships of the signals. Thus, by combining the two, the parameters for the EEMD signal reconstruction can be optimized in an adaptive manner, obtaining the optimized coefficients. Compared to the previous EEMD feature enhancement approach, the LSTM-EEMD method not only significantly improves the coefficient of determination (R2) and relative standard deviation (RSD) of the data, enhancing the linear range, but also achieves fully adaptive processing throughout the workflow, greatly boosting the efficiency. By leveraging a miniature mass spectrometer, data for N-acetyl-l-aspartic acid (NAA), 2-Hydroxyglutarate (2-HG), and γ-Aminobutyric acid (GABA) in actual blood samples have been obtained. The experimental results demonstrate that the LSTM-EEMD method can markedly enhance the accuracy and usability of the biological sample data in practical testing, providing new perspectives and possibilities for research and applications in the relevant domain.

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来源期刊
Talanta
Talanta 化学-分析化学
CiteScore
12.30
自引率
4.90%
发文量
861
审稿时长
29 days
期刊介绍: Talanta provides a forum for the publication of original research papers, short communications, and critical reviews in all branches of pure and applied analytical chemistry. Papers are evaluated based on established guidelines, including the fundamental nature of the study, scientific novelty, substantial improvement or advantage over existing technology or methods, and demonstrated analytical applicability. Original research papers on fundamental studies, and on novel sensor and instrumentation developments, are encouraged. Novel or improved applications in areas such as clinical and biological chemistry, environmental analysis, geochemistry, materials science and engineering, and analytical platforms for omics development are welcome. Analytical performance of methods should be determined, including interference and matrix effects, and methods should be validated by comparison with a standard method, or analysis of a certified reference material. Simple spiking recoveries may not be sufficient. The developed method should especially comprise information on selectivity, sensitivity, detection limits, accuracy, and reliability. However, applying official validation or robustness studies to a routine method or technique does not necessarily constitute novelty. Proper statistical treatment of the data should be provided. Relevant literature should be cited, including related publications by the authors, and authors should discuss how their proposed methodology compares with previously reported methods.
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