Citation: Shuying Han, Yilin Song, Xinyi Jiang, Junqin Qiao, An Kang, Haishan Deng, Dong Zhu, Rui Liu, Hongzhen Lian. Novel computer-assisted approach to quick prediction and optimization of gradient separation for online enrichment-reversed phase liquid chromatography tandem system[J]. Chinese Chemical Letters, ;2023, 34(9): 108139. doi: 10.1016/j.cclet.2023.108139 shu

Novel computer-assisted approach to quick prediction and optimization of gradient separation for online enrichment-reversed phase liquid chromatography tandem system

Shuying Han ^{a, c} ,
Yilin Song ^a ,
Xinyi Jiang ^a ,
Junqin Qiao ^b ,
An Kang ^a ,
Haishan Deng ^a ,
Dong Zhu ^a ,
Rui Liu ^{a, c, *,} ,
Hongzhen Lian ^{b, **,}

a.
College of Pharmacy, Nanjing University of Chinese Medicine, Nanjing 210023, China
b.
State Key Laboratory of Analytical Chemistry for Life Science, School of Chemistry & Chemical Engineering and Center of Materials Analysis, Nanjing University, Nanjing 210023, China
c.
Jiangsu Collaborative Innovation Center of Chinese Medicinal Resources Industrialization, National and Local Collaborative Engineering Center of Chinese Medicinal Resources Industrialization and Formulae Innovative Medicine, Nanjing 210023, China

^**

liurui@njucm.edu.cn

hzlian@nju.edu.cn

Received Date: 18 September 2022
Revised Date: 16 December 2022
Accepted Date: 8 January 2023
Available Online: 10 January 2023

Figures(2)

An algorithm capable of predicting and optimizing the gradient separation of LC × LC system was developed in this paper. Two groups of structural analogues, five ginsenosides as well as eight bisphenols, which were difficult to discriminate in routine analysis, were used to verify the effectiveness of the proposed algorithm in fast separation optimization. Average errors of retention times below 1% were found in the retention prediction for all types of gradient programs, implying that the theory could lead to high quality in prediction of the retention times under gradients elution. Meanwhile, 84% of relative average deviations (RADs) between the predicted peak width and the measured ones were less than 20%. The larger deviation occurred at the time when the peak appeared while the gradient of the mobile phase changed, which led the deviations increased to 20%–42%. In all, method development and optimization for LC × LC tandem system was realized by the homemade user-friendly software. The present protocol may turn on great opportunities for the convenient method development in analysis of trace structural analogues in environmental, food and biological samples.
- LC × LC tandem system,
- Separation prediction,
- Gradient elution,
- Peak shape,
- Separation optimization algorithm
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