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近年来伏安法中自动化参数化、贝叶斯推断和机器学习的进展和未来展望。

Recent advances and future perspectives for automated parameterisation, Bayesian inference and machine learning in voltammetry.

机构信息

School of Chemistry, Monash University, Clayton, Vic. 3800, Australia.

School of Mathematics, Monash University, Clayton, Vic. 3800, Australia.

出版信息

Chem Commun (Camb). 2021 Feb 23;57(15):1855-1870. doi: 10.1039/d0cc07549c.

Abstract

Advanced data analysis tools such as mathematical optimisation, Bayesian inference and machine learning have the capability to revolutionise the field of quantitative voltammetry. Nowadays such approaches can be implemented routinely with widely available, user-friendly modern computing languages, algorithms and high speed computing to provide accurate and robust methods for quantitative comparison of experimental data with extensive simulated data sets derived from models proposed to describe complex electrochemical reactions. While the methodology is generic to all forms of dynamic electrochemistry, including the widely used direct current cyclic voltammetry, this review highlights advances achievable in the parameterisation of large amplitude alternating current voltammetry. One significant advantage this technique offers in terms of data analysis is that Fourier transformation provides access to the higher order harmonics that are almost devoid of background current. Perspectives on the technical advances needed to develop intelligent data analysis strategies and make them generally available to users of voltammetry are provided.

摘要

高级数据分析工具,如数学优化、贝叶斯推断和机器学习,有能力彻底改变定量伏安法领域。如今,这些方法可以通过广泛可用的、用户友好的现代计算语言、算法和高速计算来常规实现,为从描述复杂电化学反应的模型中得出的广泛模拟数据集与实验数据进行准确和稳健的定量比较提供方法。虽然该方法对包括广泛使用的直流循环伏安法在内的所有形式的动态电化学都是通用的,但本综述重点介绍了在大振幅交流伏安法参数化方面取得的进展。该技术在数据分析方面的一个显著优势是,傅里叶变换可以访问几乎没有背景电流的更高阶谐波。本文就开发智能数据分析策略并使其普遍适用于伏安法用户所需的技术进步提供了一些观点。

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