论文标题

基于机器学习算法的牛奶中抗生素电化学传感器的开发

The development of an electrochemical sensor for antibiotics in milk based on machine learning algorithms

论文作者

Aliev, Timur A., Belyaev, Vadim E., Pomytkina, Anastasiya V., Nesterov, Pavel V., Shityakov, Sergei V., Sadovnychiy, Roman V., Novikov, Alexander S., Orlova, Olga Yu., Masalovich, Maria S., Skorb, Ekaterina V.

论文摘要

目前的研究致力于对牛奶等多组分混合物的电化学分析问题。循环伏安法设施和机器学习技术的结合使得为脱脂牛奶中的抗生素残留物创建模式识别系统成为可能。制造了包括铜,镍和碳纤维在内的多电极传感器,用于收集电化学数据。讨论了在电极表面发生的过程的化学方面,并借助分子对接和密度功能理论建模进行了模拟。假定抗生素指纹揭示了由于抗生素分子的氧化还原降解,随后是pH值变化或与牛奶中存在的离子络合的潜在漂移。梯度增强算法在训练机器学习模型方面表现出最佳效率。识别牛奶中抗生素的精确度很高。可以将详细的方法纳入奶牛场的现有挤奶系统中,以监测抗生素的残留浓度。

Present study is dedicated to the problem of electrochemical analysis of multicomponent mixtures such as milk. A combination of cyclic voltammetry facilities and machine learning technique made it possible to create a pattern recognition system for antibiotic residues in skimmed milk. A multielectrode sensor including copper, nickel and carbon fiber was fabricated for the collection of electrochemical data. Chemical aspects of processes occurring at the electrode surface were discussed and simulated with the help of molecular docking and density functional theory modelling. It was assumed that the antibiotic fingerprint reveals as potential drift of electrodes owing to redox degradation of antibiotic molecules followed by pH change or complexation with ions present in milk. Gradient boosting algorithm showed the best efficiency towards training the machine learning model. High accuracy was achieved for recognition of antibiotics in milk. The elaborated method may be incorporated into existing milking systems at dairy farms for monitoring the residue concentrations of antibiotics.

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