Mining Global and Local Semantics From Unlabeled Spectra for Spectral Classification.

Abstract

Non-destructive detection methods based on molecular vibrational spectroscopy are pivotal in fields such as analytical chemistry and medical diagnostics. Recent advances have integrated deep learning with vibrational spectroscopy, significantly enhancing spectral recognition accuracy. However, these methods often rely on large annotated spectral datasets, limiting their general applicability. To address this limitation, we propose a novel approach, Global and Local Semantics Mining (GLSM), which leverages self-supervised learning to capture the global and local semantic information of unlabeled spectra, obviating the need for extensive annotated data. We devise two proxy tasks: global semantic mining and local semantic mining. The global semantic mining task is based on the premise that different views of the same spectrum can be mutually transformed, enabling the model to capture domain-invariant features across various perspectives and thereby develop a global understanding of the spectral data. This, in turn, enhances the model's robustness to variations in peak positions. Meanwhile, the local semantic mining task posits that noisy spectra can be reconstructed into noise-free spectra, thereby facilitating the extraction of local patterns and fine-grained details, such as subtle variations in peak intensities. By combining both self-supervised tasks, our model effectively captures the global and local semantic information of the spectrum. The pre-trained model can be fine-tuned with a limited amount of labeled homologous or heterologous spectral data for semi-supervised or transfer learning-based spectral classification. Extensive experiments on three datasets in semi-supervised and transfer learning-based spectral recognition tasks comprehensively validate the effectiveness of our GLSM method, demonstrating its significant potential for real-world spectral analysis applications.