化学试剂2026，Vol.48Issue(9)：1-9,9.DOI:10.13822/j.cnki.hxsj.2026.0103
近红外光谱智能分析方法研究进展
Research Progress in Intelligent Analytical Methods for Near-Infrared Spectroscopy
摘要
Abstract
Near-infrared spectroscopy(NIRS)has been widely applied in many fields owing to its advantages of rapid analysis,nondestructive measurement,simple sample pretreatment,and suitability for online detection.With the increasing demand for complex sample analysis,NIRS research was expanding from traditional workflow optimization,including preprocessing,variable selection,and calibration modeling,toward mechanistic interpretation,spatial-spectral fusion,and emerging intelligent analytical methods.This paper reviewed recent advances in water spectral probes,hyperspectral imaging,large language models and spectral analysis agents,quantum computing,and quantum-inspired methods.Special attention was given to the role of water-structure responses in the mechanistic interpretation of near-infrared information and their value in revealing intermolecular interactions and information sources in complex systems.The advantages of hyperspectral imaging in the joint spatial-spectral characterization of heterogeneous samples were discussed,highlighting its importance in improving sample identification,localization,and quantitative analysis.In addition,the potential of spectral analysis agents in knowledge organization,workflow coordination,and modeling support was summarized,and the role of large language models in promoting spectral analysis from single-step modeling toward knowledge-enhanced and multi-tool collaborative analysis was examined.The potential value of quantum computing and quantum-inspired methods in spectral simulation,data augmentation,high-dimensional feature mapping,variable selection,and spatial-spectral data processing was also discussed.Finally,future development trends in mechanistic interpretation,spatial-spectral fusion,and emerging intelligent analytical methods for NIRS were discussed to provide a useful reference for related research.关键词
近红外光谱/化学计量学/水光谱探针/高光谱成像/大语言模型/光谱分析智能体/量子计算Key words
near-infrared spectroscopy/chemometrics/water spectral probe/hyperspectral imaging/large language model/spectral analysis agent/quantum computing分类
化学化工引用本文复制引用
付家顺,郭琼,谢有超,蔡文生,邵学广..近红外光谱智能分析方法研究进展[J].化学试剂,2026,48(9):1-9,9.基金项目
国家自然科学基金资助项目(22174075,22374082). （22174075,22374082）
