A CNN-based self-supervised learning framework for small-sample near-infrared spectroscopy classification

IF 2.6 3区 化学 Q2 CHEMISTRY, ANALYTICAL Analytical Methods Pub Date : 2025-01-13 DOI:10.1039/D4AY01970A
Rongyue Zhao, Wangsen Li, Jinchai Xu, Linjie Chen, Xuan Wei and Xiangzeng Kong
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Abstract

Near-infrared (NIR) spectroscopy, with its advantages of non-destructive analysis, simple operation, and fast detection speed, has been widely applied in various fields. However, the effectiveness of current spectral analysis techniques still relies on complex preprocessing and feature selection of spectral data. While data-driven deep learning can automatically extract features from raw spectral data, it typically requires large amounts of labeled data for training, limiting its application in spectral analysis. To address this issue, we propose a self-supervised learning (SSL) framework based on convolutional neural networks (CNN) to enhance spectral analysis performance with small sample sizes. The method comprises two learning stages: pre-training and fine-tuning. In the pre-training stage, a large amount of pseudo-labeled data is used to learn intrinsic spectral features, followed by fine-tuning with a smaller set of labeled data to complete the final model training. Applied to our own collected dataset of three tea varieties, the proposed model achieved a classification accuracy of 99.12%. Additionally, experiments on three public datasets demonstrated that the SSL model significantly outperforms traditional machine learning methods, achieving accuracies of 97.83%, 98.14%, and 99.89%, respectively. Comparative experiments further confirmed the effectiveness of the pre-training stage, with the highest accuracy improvement, reaching 10.41%. These results highlight the potential of the proposed method for handling small sample spectral data, providing a viable solution for improved spectral analysis.

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基于cnn的小样本近红外光谱分类自监督学习框架。
近红外光谱以其无损分析、操作简单、检测速度快等优点,在各个领域得到了广泛的应用。然而,当前光谱分析技术的有效性仍然依赖于复杂的光谱数据预处理和特征选择。虽然数据驱动的深度学习可以自动从原始光谱数据中提取特征,但通常需要大量标记数据进行训练,限制了其在光谱分析中的应用。为了解决这个问题,我们提出了一种基于卷积神经网络(CNN)的自监督学习(SSL)框架,以提高小样本量下的频谱分析性能。该方法包括两个学习阶段:预训练和微调。在预训练阶段,使用大量的伪标记数据来学习光谱的内在特征,然后使用较小的标记数据集进行微调,完成最终的模型训练。应用于我们自己收集的三个茶叶品种的数据集,所提出的模型的分类准确率达到了99.12%。此外,在三个公共数据集上的实验表明,SSL模型显著优于传统的机器学习方法,分别达到97.83%,98.14%和99.89%的准确率。对比实验进一步证实了预训练阶段的有效性,准确率提高最高,达到10.41%。这些结果突出了该方法处理小样本光谱数据的潜力,为改进光谱分析提供了可行的解决方案。
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来源期刊
Analytical Methods
Analytical Methods CHEMISTRY, ANALYTICAL-FOOD SCIENCE & TECHNOLOGY
CiteScore
5.10
自引率
3.20%
发文量
569
审稿时长
1.8 months
期刊介绍: Early applied demonstrations of new analytical methods with clear societal impact
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