Explicit relation between thin film chromatography and column chromatography conditions from statistics and machine learning
Hao Xu, Wenchao Wu, Yuntian Chen, Dongxiao Zhang, Fanyang Mo
Abstract
In chemistry, empirical paradigms prevail, especially within the realm of chromatography, where the selection of separation conditions frequently relies on the chemist’s experience. However, the underlying rationale for such experiential knowledge has not been established or analysed. This study explicitly elucidates how chemists use thin-layer chromatography (TLC) to determine column chromatography (CC) conditions, employing statistical analysis and machine learning techniques. An experimental dataset of the CC is generated from the automatic platform developed in this study. On this basis, an “artificial intelligence (AI) experience” is generated through a knowledge discovery framework, where the relationship between the retardation factor (RF) value from TLC and retention volume from CC is unveiled in the form of explicit equations. These equations demonstrate satisfactory accuracy and generalizability, providing a scientific basis for the selection of the experimental conditions, and contributing to a better understanding of chromatography. The selection of experimental conditions for column chromatography is usually determined by experience. Here, authors have discovered explicit relation between thin layer chromatography and column chromatography through statistics and deep learning.