{"title":"减少微塑性分析中的光谱混淆:一种U-Net深度学习方法。","authors":"Jeonghyun Lim, Juhui Seo and Dongha Shin*, ","doi":"10.1021/acs.analchem.5c00584","DOIUrl":null,"url":null,"abstract":"<p >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.</p>","PeriodicalId":27,"journal":{"name":"Analytical Chemistry","volume":"97 34","pages":"18432–18443"},"PeriodicalIF":6.7000,"publicationDate":"2025-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Reducing Spectral Confusion in Microplastic Analysis: A U-Net Deep Learning Approach\",\"authors\":\"Jeonghyun Lim, Juhui Seo and Dongha Shin*, \",\"doi\":\"10.1021/acs.analchem.5c00584\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >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.</p>\",\"PeriodicalId\":27,\"journal\":{\"name\":\"Analytical Chemistry\",\"volume\":\"97 34\",\"pages\":\"18432–18443\"},\"PeriodicalIF\":6.7000,\"publicationDate\":\"2025-08-19\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Analytical Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://pubs.acs.org/doi/10.1021/acs.analchem.5c00584\",\"RegionNum\":1,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, ANALYTICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Analytical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acs.analchem.5c00584","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, ANALYTICAL","Score":null,"Total":0}
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.
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.