arXiv:2606.14169cs.LG2026-06

机器学习让拉曼光谱更准更快地助力癌症诊断。

Machine Learning for Biomedical Raman Spectroscopy: From Spectral Acquisition to Clinical Translation

  • 用机器学习处理噪声和荧光干扰,提升光谱质量
  • 实现从癌症分类到生物标志物发现的全流程分析
  • 适合临床转化研究者与医学人工智能开发者

拉曼光谱可无标记、化学特异性地表征生物系统,已成为癌症诊断、分子分型、微生物鉴定和术中决策支持的重要工具。然而,生物拉曼光谱具有高维性、噪声大、受荧光背景、采集变异性和生物异质性影响,因此稳健的计算分析至关重要。本文综述了机器学习在拉曼光谱全流程中的应用:从预处理与信号校正,到无监督结构发现、有监督诊断与分子分型、表示学习与迁移学习、可解释性分析、生物标志物发现,以及与成像、病理和分子谱型的多模态融合。重点强调机器学习不仅用于诊断分类,更需实现生物学可解释性和临床可行动性。文章还讨论了临床转化的主要障碍,包括数据集规模有限、仪器间差异、预处理不一致、外部验证不足、可重复性差,以及软件、数据与元数据共享匮乏。我们主张,进展需依赖方法学创新,结合标准化、强验证、可解释性与可部署分析框架。通过整合方法学、生物医学与转化视角,本文指明了构建可靠且临床可用的拉曼-AI系统的关键方向。

原文摘要 · Abstract (English)

Raman spectroscopy provides label-free, chemically specific characterization of biological systems and has become an important tool for cancer diagnosis, molecular subtyping, microbiological identification, and intraoperative decision support. Biomedical Raman spectra are, however, high-dimensional, noisy, and affected by fluorescence background, acquisition variability, and biological heterogeneity, making robust computational analysis essential. This review examines the role of machine learning across the biomedical Raman spectroscopy pipeline, from preprocessing and signal correction to unsupervised structure discovery, supervised diagnosis and molecular stratification, representation and transfer learning, explainability, biomarker discovery, and multimodal integration with imaging, pathology, and molecular profiling. Emphasis is placed on the use of machine learning not only for diagnostic classification, but also for biologically interpretable and clinically actionable analysis. We also discuss the main barriers to clinical translation, including limited dataset sizes, inter-instrument variability, inconsistent preprocessing, insufficient external validation, reproducibility concerns, and limited sharing of software, data, and metadata. We argue that progress will require methodological advances together with standardization, robust validation, explainability, and deployment-ready analytical frameworks. By integrating methodological, biomedical, and translational perspectives, this review outlines key directions for developing reliable and clinically deployable Raman-AI systems.

拉曼光谱机器学习癌症诊断可解释性

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