Extraction of short-chain fatty acid ethyl Ester in Baijiu using covalent organic framework-based magnetic nanoparticles: Theoretical screening and experimental validation

Xiaolong Shang; Ying Han; Xudong Lian; Siting Ye; Ling Ao; Baoguo Sun; Rong Liu; Pan Zhen; Yongqing Zhang; Yintao Jia; Wei Dong; Xiaotao Sun; Fan Cui

doi:10.1016/j.foodchem.2024.142494

Extraction of short-chain fatty acid ethyl Ester in Baijiu using covalent organic framework-based magnetic nanoparticles: Theoretical screening and experimental validation

Food Chem. 2024 Dec 18:468:142494. doi: 10.1016/j.foodchem.2024.142494. Online ahead of print.

Authors

Xiaolong Shang¹, Ying Han², Xudong Lian¹, Siting Ye¹, Ling Ao³, Baoguo Sun¹, Rong Liu², Pan Zhen², Yongqing Zhang¹, Yintao Jia¹, Wei Dong⁴, Xiaotao Sun⁵, Fan Cui²

Affiliations

¹ Beijing Laboratory of Food Quality and Safety, Beijing Technology and Business University, Beijing 100048, China; Key Laboratory of Brewing Molecular Engineering of China Light Industry, Beijing Technology and Business University, Beijing 100048, China; Key Laboratory of Geriatric Nutrition and Health Ministry of Education, Beijing Technology and Business University, Beijing 100048, China.
² Shanxi Xinghuacun Fenjiu Distillery Co., Ltd., Fenyang 032205, China.
³ Luzhoulaojiao Distillery Co., Ltd., Luzhou 646000, China.
⁴ Beijing Laboratory of Food Quality and Safety, Beijing Technology and Business University, Beijing 100048, China; Key Laboratory of Brewing Molecular Engineering of China Light Industry, Beijing Technology and Business University, Beijing 100048, China; Key Laboratory of Geriatric Nutrition and Health Ministry of Education, Beijing Technology and Business University, Beijing 100048, China. Electronic address: 20200812@btbu.edu.cn.
⁵ Beijing Laboratory of Food Quality and Safety, Beijing Technology and Business University, Beijing 100048, China; Key Laboratory of Brewing Molecular Engineering of China Light Industry, Beijing Technology and Business University, Beijing 100048, China; Key Laboratory of Geriatric Nutrition and Health Ministry of Education, Beijing Technology and Business University, Beijing 100048, China. Electronic address: sxt_btbu66@163.com.

PMID: 39700812
DOI: 10.1016/j.foodchem.2024.142494

Abstract

Short-chain fatty acid ethyl esters (SFAEEs) are critical aroma compounds in Baijiu, and their wider concentration range can lead to differences in the quality grade of Baijiu. Efficiently designing an SFAEEs adsorbent before instrument analysis remains challenging. In this work, nine functionalized covalent organic frameworks (COFs) with different postmodification groups were designed for targeting SFAEEs. Based on interaction energy as the evaluation criterion, COFs modified with 5-Mercapto-1-methyltetrazole (MMTZ) had been identified through density functional theory screening. Using imine COFs and MMTZ, novel magnetic nanoparticles (Fe₃O₄@COFs@MMTZ) were prepared and used to develop the magnetic solid-phase extraction of SFAEEs from Baijiu. The adsorption mechanism of Fe₃O₄@COFs@MMTZ was analyzed using wave function analysis, revealing that adsorption occurred via vdW interaction, CH···π interaction, and hydrogen bonding. This study provides a new concept for the rapid detection of SFAEEs and theoretical support for the scientific construction of quality control during Baijiu production.

Keywords: Adsorption mechanism; Baijiu; Covalent organic frameworks; Magnetic solid-phase extraction; Short-chain fatty acid ethyl esters; Theoretical screening.