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在密度函数理论的帮助下,基于SERS的脱氧尼瓦伦醇 (DON) 的检测和吸附机制

Zhuang Bo¹, Wei Yang², Qi Wang¹

¹School of Physics, Changchun University of Science and Technology, Jilin, China.

|November 25, 2025

概括

这项研究引入了一种使用表面增强拉曼光谱 (SERS) 和密度函数理论 (DFT) 的敏感方法,用于检测食品中的Deoxynivalenol (DON) 毒素. 这些发现为有效监测DON污染的食品安全提供了基础.

科学领域:

分析化学分析化学
频谱学是一种光谱学.
计算化学的计算化学

背景情况:

脱氧尼瓦伦醇 (DON) 是一种污染食品的真菌毒素,对健康构成风险.
准确的检测方法对于食品安全和合规性至关重要.

研究的目的:

开发和验证一种用于检测脱氧尼瓦伦醇 (DON) 的敏感方法.
使用计算方法研究DON在金纳米颗粒 (AuNPs) 上的吸附机制.

主要方法:

表面增强拉曼光谱 (SERS) 用于DON检测.
密度函数理论 (DFT) 计算以阐明吸附机制.
在金纳米颗粒 (AuNPs) 上对DON吸附的分析.

主要成果:

在不同度的DON检测中,SERS显示出强烈的响应.
观察到极好的线性 (R2 = 0.992) 和非线性 (R2 = 0.997) 关系.
已达到检测 (LOD:0.0085μg/mL) 和量化 (LOQ:0.0256μg/mL) 的低极限.
在DFT计算中,O6原子被确定为AuNP上DON吸附的关键地点.

结论:

联合SERS和DFT方法为DON检测提供了高度敏感和可靠的方法.
了解吸附机制可以增强基于SERS的毒素分析的理论基础.
该方法支持开发用于监测食品中DON的先进工具.

关键词:

收费转移是指收费转移的情况.密度函数理论密度函数理论脱氧尼瓦伦 (deoxynivalenol) 是一种除氧化.黄金集群黄金集群表面增强的拉曼光谱学

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