基于表面增强拉曼光谱和机器学习的滴眼液中硫酸阿托品的定量分析研究  

Quantitative analysis of atropine sulfate in eye drops based on surface-enhanced Raman spectroscopy and machine learning

作　　者：包琳[1] 徐子轩 方国强 韩斯琴高娃[3] 哈斯乌力吉[2] BAO Lin;XU Zixuan;FANG Guoqiang;HAN Siqingaowa;HASI Wuliji(College of Physics and Electronics Information,Inner Mongolia Minzu University,Tongliao 02800,China;National Key Laboratory of Laser Spatial Information,Harbin Institute of Technology,Harbin 150080,China;Affiliated Hospital of Inner Mongolia Minzu University,Tongliao 028007,China)

机构地区：[1]内蒙古民族大学物理与电子信息学院,通辽028000 [2]哈尔滨工业大学激光空间信息国家重点实验室,哈尔滨150080 [3]内蒙古民族大学附属医院,通辽028007

出　　处：《光散射学报》2025年第1期101-108,共8页The Journal of Light Scattering

基　　金：内蒙古自然科学基金项目(2024QN06013,2024LHMS08035);内蒙古民族大学博士科研启动基金(BS668)资助。

摘　　要：本文应用表面增强拉曼光谱技术(SERS)结合轻量级梯度提升机(LGB)算法建立了硫酸阿托品注射液的定量分析模型,用于快速、准确的检测滴眼液中硫酸阿托品的浓度。首先制备了尺寸均匀地银纳米颗粒(Ag NPs),实验上表征了Ag NPs的形貌和消光光谱,理论上利用Comsol仿真软件计算了银溶胶二聚体的电场分布。以硫酸阿托品注射液为研究对象,分析了促凝剂对Ag NPs检测硫酸阿托品的影响,优化了促凝剂的种类和浓度,为硫酸阿托品的定量分析奠定基础。采用LGB算法,结合不同浓度的硫酸阿托品注射液的光谱数据,建立了定量分析模型。最后,将建立的定量分析模型应用于滴眼液中硫酸阿托品的SERS光谱分析中,结果表明,决定系数R 2达到了0.998,表明了模型的高准确性。研究结果可为市场上硫酸阿托品滴眼液的生产、质量监控等方面提供参考。This study utilizes surface-enhanced Raman spectroscopy(SERS)in combination with a light gradient boosting machine(LGB)algorithm to establish a quantitative analysis model for atropine sulfate injection,enabling rapid and precise detection of atropine sulfate concentrations in eye drops.Initially,uniformly sized silver nanoparticles(Ag NPs)were synthesized,with their morphology and extinction spectra characterized experimentally,and their electric field distribution in silver colloidal dimers was calculated using Comsol simulation software.Using atropine sulfate injection as the research focus,we examined the impact of coagulants on Ag NPs’sensitivity in detecting atropine sulfate and optimized the type and concentration of coagulants,thereby establishing a foundation for its quantitative analysis.Using the LGB algorithm with spectral data from varying concentrations of atropine sulfate injections,we developed a quantitative analysis model.Finally,this quantitative model was applied to SERS spectral analysis of atropine sulfate in eye drops,yielding a correlation coefficient(R 2)of 0.998,indicating high model accuracy.These findings may serve as a reference for the production and quality control of atropine sulfate eye drops in the marketplace.

关 键 词：拉曼光谱 轻量级梯度提升机 硫酸阿托品 定量检测 

分 类 号：O657.37[理学—分析化学] O433[理学—化学]