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Application of molecular simulation in mobile phase development of HPLC

Authors :
Wang Yanmeng
Yao Qian
Zhang Shijian
Li Lixuan
Tian Liran
Du Tianqiang
Zhu Peipei
Yang Zhiwen
Li Jingyuan
Source :
E3S Web of Conferences, Vol 522, p 01003 (2024)
Publication Year :
2024
Publisher :
EDP Sciences, 2024.

Abstract

The selection of mobile phase is significant for the separation result of HPLC, for it may have influence on the quantitative analysis. During HPLC analysis, engineers usually use (water-acetonitrile) mobile phase system to separate aldehydes and ketones, however, the existence of acetone will affect the separation effect of other substances. The paper researches one new (water-acetonitrile-tetrahydrofuran) mobile phase system to separate aldehydes and ketones. By analyzing the standard curves and test results of unknown samples, the new mobile phase can meet the analyzing needs, also it can eliminate the influence of acetone in the analysis process. What’s more, the paper uses molecular simulation[1–3] (MS) to calculate the interactions between the mobile phase and the aldehydes and ketones, mean square displacement value (MSD) and radial distribution function value (RDF), and the separation phenomenon can be well explained. In this paper, MS technology is first proposed for the development of new mobile phase, which can predict new unknown mobile phase, improve the efficiency of method development, also it can benefit the accurate qualitative analysis and prediction of peak out behavior of unknown substances.

Details

Language :
English, French
ISSN :
22671242
Volume :
522
Database :
Directory of Open Access Journals
Journal :
E3S Web of Conferences
Publication Type :
Academic Journal
Accession number :
edsdoj.7375b48f0ca1416590187d10f8d3bfe7
Document Type :
article
Full Text :
https://doi.org/10.1051/e3sconf/202452201003