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Peer-reviewedCC BY-NC-ND 4.0Food Chemistry: X

DFT-guided magnetic molecularly imprinted polymers for rapid and selective enrichment of diethyl acetals in Baijiu

  • Ziqi Zhang1,2,3
  • Yiao Diao1,2,3
  • Jiaqi Guo1,2,3
  • Wenxian Li1,2,3
  • Baoguo Sun1,2,3
  • Liqiang Zhang4,5
  • Wei Dong1,2,3
  • Xiaotao Sun1,2,3
  • Songtao Wang4,5
5 affiliations
  1. 1Key Laboratory of Geriatric Nutrition and Health (Beijing Technology and Business University), Ministry of Education, Beijing 100048, China
  2. 2Key Laboratory of Brewing Molecular Engineering of China Light Industry, Beijing Technology and Business University, Beijing 100048, China
  3. 3Beijing Laboratory of Food Quality and Safety, Beijing Technology and Business University, Beijing 100048, China
  4. 4Luzhou Laojiao Co. Ltd., Luzhou 646000, China
  5. 5Luzhou Pinchuang Technology Co., Ltd., Luzhou 646000, China
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Abstract

Aging contributes to the mellow flavor of light-aroma Baijiu partly by converting pungent aldehydes into softer-smelling acetals. Their trace levels, structural similarity, and matrix interference hinder quantification and marker identification. A DFT-guided MMIPs-AG-based MSPE-GC–MS method selectively determined four acetals, achieving >90% of equilibrium adsorption within 1 min in kinetic experiments, desorption in 10 min, enrichment factors of 22.9–38.9, detection limits of 9.4–19.0 μg/L, and recoveries of 82.8–110.6%. Analysis of nine light-aroma Baijiu samples across aging periods revealed patterns. Among them, isovaleraldehyde diethyl acetal (iVDA), hexanal diethyl acetal (HxDA), and 1,1,3,3-tetraethoxypropane (TEP) increased overall with aging, with concentrations ranging from 0.39 to 4.84 mg/L; however, phenylacetaldehyde diethyl acetal (PADA) increased from 2.37 to 4.28 before declining to 1.64 mg/L. These preliminary trends, despite one sample per labeled production year, provide an exploratory link between HxDA/TEP and labeled production year, guiding future controlled longitudinal and accelerated aging validation.

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Cite

BibTeXRIS
BibTeX
@article{zhang2026dftguided,
  title = {{DFT-guided magnetic molecularly imprinted polymers for rapid and selective enrichment of diethyl acetals in Baijiu}},
  author = {Ziqi Zhang and Yiao Diao and Jiaqi Guo and Wenxian Li and Baoguo Sun and Liqiang Zhang and Wei Dong and Xiaotao Sun and Songtao Wang},
  journal = {Food Chemistry: X},
  year = {2026},
  month = oct,
  doi = {10.1016/j.fochx.2026.104641},
  url = {https://doi.org/10.1016/j.fochx.2026.104641},
  note = {CC BY-NC-ND 4.0},
}
RIS
TY  - JOUR
TI  - DFT-guided magnetic molecularly imprinted polymers for rapid and selective enrichment of diethyl acetals in Baijiu
AU  - Ziqi Zhang
AU  - Yiao Diao
AU  - Jiaqi Guo
AU  - Wenxian Li
AU  - Baoguo Sun
AU  - Liqiang Zhang
AU  - Wei Dong
AU  - Xiaotao Sun
AU  - Songtao Wang
PY  - 2026
DA  - 2026/10/28
JO  - Food Chemistry: X
DO  - 10.1016/j.fochx.2026.104641
UR  - https://doi.org/10.1016/j.fochx.2026.104641
AB  - Aging contributes to the mellow flavor of light-aroma Baijiu partly by converting pungent aldehydes into softer-smelling acetals. Their trace levels, structural similarity, and matrix interference hinder quantification and marker identification. A DFT-guided MMIPs-AG-based MSPE-GC–MS method selectively determined four acetals, achieving >90% of equilibrium adsorption within 1 min in kinetic experiments, desorption in 10 min, enrichment factors of 22.9–38.9, detection limits of 9.4–19.0 μg/L, and recoveries of 82.8–110.6%. Analysis of nine light-aroma Baijiu samples across aging periods revealed patterns. Among them, isovaleraldehyde diethyl acetal (iVDA), hexanal diethyl acetal (HxDA), and 1,1,3,3-tetraethoxypropane (TEP) increased overall with aging, with concentrations ranging from 0.39 to 4.84 mg/L; however, phenylacetaldehyde diethyl acetal (PADA) increased from 2.37 to 4.28 before declining to 1.64 mg/L. These preliminary trends, despite one sample per labeled production year, provide an exploratory link between HxDA/TEP and labeled production year, guiding future controlled longitudinal and accelerated aging validation.
SN  - 2590-1575
ER  -