Computational simulation-assisted template selection of magnetic MOFs molecularly imprinted materials applying the adsorption and detection of multiple fluoroquinolones.

This study utilized computational simulation and surface molecular imprinting technology to develop a magnetic metal-organic framework molecularly imprinted polymer (FeO@ZIF-8@SMIP) capable of selectively recognizing and detecting multiple fluoroquinolones (FQs). The FeO@ZIF-8@SMIP material was synthesized using the "common" template-ofloxacin, identified by computational simulation, demonstrating notable adsorption capacity (88.61-212.93 mg g) and rapid mass-transfer features (equilibration time: 2-3 min) for all tested FQs, consistent with Langmuir adsorption model. Subsequently, this material was employed as a magnetic solid-phase-extraction adsorbent for adsorption and detection of multiple FQs by combining with high performance liquid chromatography. The developed method exhibited good linearity for various FQs within the concentration range of 0.1-500 μg L, with low limit of detection (0.0605-0.1529 μg L) and limit of quantitation (0.2017-0.5097 μg L). Satisfactory recoveries (88.38-103.44%) were obtained when applied to spiked food samples, demonstrating the substantial potential of this FeO@ZIF-8@SMIP material for rapid enrichment and identification for multiple FQs residues.