Machine Learning-Driven Dual-Recognition Magnetic Imprinted Polymers: Host-Guest/Aptamer Synergy Enabling Ultrasensitive Chloramphenicol Detection.

Journal: Analytical chemistry
Published Date: Aug 19, 2025

Abstract

To address the challenges in detecting chloramphenicol (CAP) in complex food matrices, this study developed a magnetic solid-phase microextraction coupled with a high-performance liquid chromatography (MSPME-HPLC) system that integrates machine learning and molecular recognition. The system employs magnetic SiO@FeO nanoparticles as the carrier and combines the dual recognition functions of carboxylated pillar[5]arene (CP[5]A) and aptamer (Apt) to create a nanocomposite separation material, Apt-MIP-CP[5]A@SiO@FeO (AC-MSF). Bayesian optimization and six machine learning models (e.g., XGBoost, SVM) were utilized to dynamically optimize polymerization and extraction conditions. SHAP interpretability analysis identified aptamer dosage and Mg concentration as critical parameters, with ML-recommended conditions reducing cross-linker usage by 22.2% and polymerization time by 57%. Kinetic simulations elucidated the synergistic recognition mechanism: CAP's nitrobenzene group embeds in CP[5]A's cavity via strong nonbonded interactions (total energy: -50 to -250 kJ/mol) and H-bond networks (1-4 bonds), while the aptamer binds CAP specifically at DT-18 via H-bonding (Δ: -34.64 kcal/mol). Circular dichroism spectroscopy confirmed the independent yet synergistic operation of the dual recognition modes, with a synergy factor of 1.4. The system achieved a detection limit of 0.69 μg/L (linear range: 0.004-0.2 mg/L) and recoveries of 85.0%-96.2% in honey, milk, and egg samples.

Authors

  • Jiaming Zhang
    School of Computer Science and Technology, Hangzhou Dianzi University, Hangzhou, Zhejiang 310018, China.
  • Yanxia Ma
    Department Guangzhou Key Laboratory of Analytical Chemistry for Biomedicine, GDMPA Key Laboratory for Process Control and Quality Evaluation of Chiral Pharmaceuticals, School of Chemistry, South China Normal University, Guangzhou 510006, Guangdong, China.
  • Jinbo Cao
    College of Food Science and Engineering, Northwest A&F University, Yangling 712100, Shaanxi, China.
  • Ai Li
    Nursing Department, The Affiliated Jiangning Hospital of Nanjing Medical University, Nanjing, Jiangsu, China.
  • Siying Liu
    School of Information Engineering, Zhengzhou University, Zhengzhou 450001, China.
  • Xixiang Yang
    Department Guangzhou Key Laboratory of Analytical Chemistry for Biomedicine, GDMPA Key Laboratory for Process Control and Quality Evaluation of Chiral Pharmaceuticals, School of Chemistry, South China Normal University, Guangzhou 510006, Guangdong, China.
  • Li Wang
    College of Marine Electrical Engineering, Dalian Maritime University, Dalian, China.
  • Junhua Li
    Department of Cardiology, The First Hospital of Nanchang, Nanchang, China.
  • Xiaogang Hu

Keywords

No keywords available for this article.

External Resources

Popular Topics
Recent Journals