减少微塑性分析中的光谱混淆:一种U-Net深度学习方法。

IF 6.7 1区 化学 Q1 CHEMISTRY, ANALYTICAL
Jeonghyun Lim, Juhui Seo and Dongha Shin*, 
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引用次数: 0

摘要

随着微塑料检测的日益重要,人们提出了各种分析技术,其中拉曼光谱是检测微塑料的一种强有力的技术。然而,脂肪酸和聚乙烯(PE)在拉曼光谱中的结构相似性经常导致基于hqi的方法的错误分类,特别是在分析含有混合脂肪酸的环境样品时。本文采用基于u -net的深度学习模型,基于拉曼光谱对PE、硬脂酸(SA)、油酸(OA)、SA和OA的混合物、十二烷基硫酸钠(SDS)和聚丙烯进行精确分类。此外,通过结合材料化学中常用的二值化技术,提供了定性和定量分析的高可扩展性。因此,对于高信噪比(SNR)的光谱,U-net模型的精度比Pearson相关系数提高了2.05% ~ 11.09%,对于非平均光谱,U-net模型的精度提高了21.21% ~ 48.97%。此外,与Spearman相关系数、余弦相似度和曼哈顿/欧几里得距离等指标相比,它的准确率至少高出36.69%。这种基于深度学习的方法大大减少了在微塑料的传统拉曼光谱分析中观察到的PE和脂肪酸之间的混淆,从而证明了其在微塑料标准化和分析领域的潜在适用性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Reducing Spectral Confusion in Microplastic Analysis: A U-Net Deep Learning Approach

Reducing Spectral Confusion in Microplastic Analysis: A U-Net Deep Learning Approach

Among the various analytical techniques that have been proposed with the growing significance of microplastic detection, Raman spectroscopy is a powerful technique for detecting microplastics. However, the structural similarity in Raman spectra between fatty acids and polyethylene (PE) frequently causes misclassification by HQI-based methods, particularly when analyzing environmental samples containing mixed fatty acids. Herein, a U-net-based deep learning model was employed to precisely classify PE, stearic acid (SA), oleic acid (OA), mixtures of SA and OA, sodium dodecyl sulfate (SDS), and polypropylene based on their Raman spectra. Additionally, by incorporating a binarization technique commonly utilized in material chemistry, high scalability for both qualitative and quantitative analyses is provided. Consequently, the U-net model achieved accuracy improvements over the Pearson correlation coefficient of 2.05% to 11.09% for spectra with high signal-to-noise ratio (SNR) and 21.21% to 48.97% for spectra with nonaveraged spectra. Additionally, it demonstrated at least 36.69% higher accuracy compared to metrics such as Spearman correlation coefficient, cosine similarity, and Manhattan/Euclidean distance. This deep learning-based approach significantly reduces the confusion between PE and fatty acids observed in conventional Raman spectral analyses of microplastics, thereby demonstrating its potential applicability in microplastic standardization and analysis fields.

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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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