Residual networks using multi-task learning algorithm for near-infrared spectroscopy: A case study

IF 4.6 2区 化学 Q1 SPECTROSCOPY Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-05-15 Epub Date: 2025-02-05 DOI:10.1016/j.saa.2025.125866
Tianhong Pan , Zhengtao Xi , Jiaqiang Tian , Qiong Wu , Xiaofeng Yu , Shan Chen
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Abstract

Near-infrared spectroscopy (NIRS) is a widely used non-destructive detection method known for its efficiency and environmental friendliness. However, the complex and high-dimensional nature of NIRS data presents challenges in accurately correlating spectral information with specific chemical compositions. In this study, an improved ResNet-18 model integrated with multi-task learning to estimate multiple chemical contents from full-dimensional NIRS data is proposed. The present model has been optimized by reducing the number of channels while maintaining the network’s depth to prevent overfitting. The designed model was used to predict four chemical compositions in tobacco, demonstrating superior performance compared with traditional machine learning algorithms. The experimental results indicate that the modified ResNet-18 model offers excellent generalization and predictive accuracy.

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使用多任务学习算法的残差网络用于近红外光谱:一个案例研究
近红外光谱(NIRS)是一种被广泛应用的无损检测方法,以其高效和环保而闻名。然而,近红外光谱数据的复杂性和高维性在准确地将光谱信息与特定化学成分相关联方面提出了挑战。在这项研究中,提出了一种改进的ResNet-18模型,结合多任务学习,从全维近红外光谱数据中估计多种化学成分。在保持网络深度以防止过拟合的同时,通过减少通道数量对模型进行了优化。设计的模型用于预测烟草中的四种化学成分,与传统的机器学习算法相比,显示出优越的性能。实验结果表明,改进后的ResNet-18模型具有良好的泛化和预测精度。
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来源期刊
CiteScore
8.40
自引率
11.40%
发文量
1364
审稿时长
40 days
期刊介绍: Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy (SAA) is an interdisciplinary journal which spans from basic to applied aspects of optical spectroscopy in chemistry, medicine, biology, and materials science. The journal publishes original scientific papers that feature high-quality spectroscopic data and analysis. From the broad range of optical spectroscopies, the emphasis is on electronic, vibrational or rotational spectra of molecules, rather than on spectroscopy based on magnetic moments. Criteria for publication in SAA are novelty, uniqueness, and outstanding quality. Routine applications of spectroscopic techniques and computational methods are not appropriate. Topics of particular interest of Spectrochimica Acta Part A include, but are not limited to: Spectroscopy and dynamics of bioanalytical, biomedical, environmental, and atmospheric sciences, Novel experimental techniques or instrumentation for molecular spectroscopy, Novel theoretical and computational methods, Novel applications in photochemistry and photobiology, Novel interpretational approaches as well as advances in data analysis based on electronic or vibrational spectroscopy.
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