A Feasible Approach to Detect Pesticides in Food Samples Using THz-FDS and Chemometrics
A Feasible Approach to Detect Pesticides in Food Samples Using THz-FDS and Chemometrics
复制标题
使用 THz-FDS 和化学计量学检测食品样品中农药的可行方法
DOI：
10.1155/2020/3859076
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发表时间：
2020-05-31
影响因子：
2
通讯作者：
Zhao, Zongshan
中科院分区：
文献类型：
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作者：
Chen, Qian;Jia, Shengyao;Zhao, Zongshan
农药的使用会对食物、生物和环境产生影响。具体来说，食品中的农药残留会损害人体健康。由于太赫兹频域光谱具有高透过性、低能量、高光谱分辨率和指纹特征，本研究将其引入到食品样品（糯米粉、小麦粉和玉米粉）中农药（吡虫啉、啶虫脒和三唑酮）残留的测定中。这三种农药在 0.4-1.7 THz 范围内表现出各自的吸收峰。为了理解这些峰的起源，通过使用 B3LYP/6-31G (d) 水平的密度泛函理论计算来解释实验数据。发现这些吸收峰来自分子内和分子间的相互作用。当农药和食品样品的混合物达到一定浓度时，仍然可以检测到农药的吸收峰。化学计量学分析结果表明食品样品中农药的定量检测是可行的。偏最小二乘回归模型具有较高的相关系数（>0.99）、较低的校准均方根误差（
The use of pesticides will have an impact on food, organisms, and environment. Specifically, pesticide residues in food will damage human health. Because of its high permeability, low energy, high spectral resolution, and fingerprint characteristics, terahertz frequency-domain spectroscopy has been introduced into the determination of pesticides (imidacloprid, acetamiprid, and triadimefon) residues in food samples (glutinous rice flour, wheat flour, and corn flour) in our present study. These three pesticides exhibit their own absorption peaks in the region of 0.4-1.7 THz. For understanding the origins of these peaks, the experimental data are interpreted by using density functional theory calculations at the level of B3LYP/6-31G (d). It is found that these absorption peaks come from the intramolecular and intermolecular interactions. The absorption peaks of pesticides are still detectable in a mixture of pesticides and food samples when they reach a certain concentration. The results from chemometrics analysis show that quantitative detection of pesticides in food samples is feasible. The partial least squares regression models have high correlation coefficient (>0.99), low root-mean-square error of calibration (