用类语音分离的深度网络,从单个噪声谱中解出上千种物质成分。
A Brain-Inspired Deep Separation Network for Single Channel Raman Spectra Unmixing

- 受语音分离启发,设计深度神经网络直接解混合光谱
- 在合成数据上比现有方法性能优4分贝以上
- 仅用合成数据训练即可准确解析真实矿物混合谱
实际应用中的拉曼光谱常为多种物质光谱的噪声混合。将此类光谱解耦为各组分光谱具有重要价值,但长期面临挑战。现有方法多依赖多个混合光谱输入,难以满足开放域或非合作检测场景需求。稀疏回归是唯一可行方案,但抗噪能力差,实用性有限。为此,我们提出一种受大脑启发的深度分离网络(RSSNet),可处理欠定系统,仅凭一个噪声混合光谱即可从数千种候选物质库中识别出纯组分。该方法在两个自建的单通道拉曼光谱解混合成数据集上验证有效,性能优于对比方法超过4dB。此外,仅在合成数据上训练的RSSNet成功解混了真实矿物粉末混合样品的光谱,展现出强泛化能力。本方法开创了拉曼解混新范式,推动快速混合物检测发展。
原文摘要 · Abstract (English)
Raman spectra obtained in real world applications are often a noisy combination of several spectra of various substances in a tested sample. Unmixing such spectra into individual components corresponding to each of the substances is of great value and has been a longstanding challenge in Raman spectroscopy. Existing unmixing methods are predominantly designed to invert an overdetermined mixed model and therefore require multiple mixed spectra as input. However, open domain and/or non-cooperative detection applications in Raman spectroscopy such as controlled substance detection, call for single-channel solutions which can identify individual components from thousands of candidates by analyzing only a single noisy mixed spectrum. To our knowledge, sparse regression is the only existing solution which can cope with this scenario, yet it has very low tolerance to noises and can hardly be applicable in practice. To address these limitations, we introduce a novel neural approach for single-channel Raman spectrum unmixing inspired by speech separation. It aims at solving underdetermined systems and can decompose a noisy mixed spectrum from a library of thousands of components (substances). The core of our method is a deep separation neural network (RSSNet) which takes a mixed spectrum as input and outputs spectra of pure components. We created two synthetic datasets of single-channel Raman spectra unmixing and demonstrated feasibility and superiority of RSSNet on these datasets (outperform competing methods by >4dB). Furthermore, we verified that RSSNet, trained solely on synthetic data, can successfully unmix real-world mixed spectra of mixtures of mineral powders, exhibiting strong generalization. Our approach represents a new paradigm for Raman unmixing and enables new possibilities for fast detection of Raman mixtures.
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