基于太赫兹时域光谱的土壤MPs快速定量检测研究。

IF 6.7 1区 化学 Q1 CHEMISTRY, ANALYTICAL Analytical Chemistry Pub Date : 2025-02-11 Epub Date: 2025-01-31 DOI:10.1021/acs.analchem.4c05736
Lijia Xu, Yanqi Feng, Ao Feng, Yuping Yang, Yanjun Chen, Bo Liu, Ning Yang, Wei Ma, Yong He, Zhijun Wu, Yuchao Wang, Yongpeng Zhao
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引用次数: 0

摘要

农业土壤中微塑料(MPs)的存在严重影响土壤生物群的生长、繁殖、摄食、生存和免疫水平。因此,研究快速、有效、准确的土壤MPs检测技术至关重要。这项工作探索了太赫兹时域光谱(THz-TDS)技术与机器学习算法的集成,以开发一种MPs分类和检测方法。首先,对太赫兹光谱图像数据进行移动平均(MA)预处理。随后,建立了随机森林(random forest, RF)、线性判别分析(linear discriminant analysis)和支持向量机(SVM)三种分类模型。值得注意的是,SVM模型的F1得分为0.9817,说明该模型具有快速分类土壤样品中MPs的能力。建立了三种回归模型,即主成分回归(PCR)、RF和最小二乘支持向量机(LSSVM),用于农业土壤中三种MPs聚合物的检测。采用六种特征提取方法提取数据中包含关键信息的相关部分。研究结果表明,PCR、RF和LSSVM的回归精度均大于83%。其中,RF的整体回归精度最高。PE-UVE-RF在Rc2、Rp2、校正均方根误差和预测值均方根误差分别为0.9974、0.9916、0.1595和0.2680时表现最佳。此外,该模型通过假设检验和对真实样本的预测得到了较好的效果。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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Study on Rapid Quantitative Detection of Soil MPs Based on Terahertz Time-Domain Spectroscopy.

The presence of microplastics (MPs) in agricultural soils substantially affects the growth, reproduction, feeding, survival, and immunity levels of soil biota. Therefore, it is crucial to investigate fast, effective, and accurate techniques for the detection of soil MPs. This work explores the integration of terahertz time-domain spectroscopy (THz-TDS) techniques with machine learning algorithms to develop a method for the classification and detection of MPs. First, THz spectral image data were preprocessed using moving average (MA). Subsequently, three classification models were developed, including random forest (RF), linear discriminant analysis, and support vector machine (SVM). Notably, the SVM model had an F1 score of 0.9817, demonstrating its ability to rapidly classify MPs in soil samples. Three regression models, namely, principal component regression (PCR), RF, and least squares support vector machine (LSSVM), were developed for the detection of three MPs polymers in agricultural soils. Six feature extraction methods were used to extract the relevant parts of the data containing key information. The results of the study showed that the regression accuracies of PCR, RF, and LSSVM were greater than 83%. Among them, the RF had the highest overall regression accuracy. Notably, PE-UVE-RF had the best performance with Rc2, Rp2, root mean square error of calibration, and root mean square error of prediction values of 0.9974, 0.9916, 0.1595, and 0.2680, respectively. Furthermore, this model gets a better performance by hypothesis testing and predicting real samples.

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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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