Chen Quansheng, Jiao Tianhui, Yang Mingxiu, Li Huanhuan, Ahmad Waqas, Hassan Md Mehedi, Guo Zhiming, Ali Shujat
School of Food and Biological Engineering, Jiangsu University, Zhenjiang 212013, PR China.
School of Food and Biological Engineering, Jiangsu University, Zhenjiang 212013, PR China.
Spectrochim Acta A Mol Biomol Spectrosc. 2020 Oct 5;239:118411. doi: 10.1016/j.saa.2020.118411. Epub 2020 May 7.
The current study extends the use of surface-enhanced Raman spectroscopy (SERS) combined with density functional theory (DFT) and multivariate calibration towards the rapid quantification of aflatoxin B1 (AFB1) in peanut oil samples. It reports the design of pre etched Ag nanocluster as an active SERS substrate for quantifying AFB1, after being impregnated on its surface. The SERS spectra of AFB1@pre etched Ag nanocluster was recorded and its respective theoretical spectrum was calculated by density functional theory (DFT) to assign the characteristic peaks. The baseline drift and rotation effects were masked by the first-order derivative preprocessing method followed by multivariate calibration. The BP-AdaBoost model exhibited optimum prediction (Rp = 0.9283 and 0.9332) ability over the concentration range 5-100 and 100-1000 ngmL, respectively. The limit of detection calculated was 5.0 ngmL and the obtained recoveries were in the range from 90.4% to 113.1% in spiked peanut oil samples. Additionally, precision analysis revealed an RSD ca. 5%, suggesting the applicability of the pre etched Ag nanocluster SERS substrate towards AFB1 detection. Thus, the proposed SERS platform exploiting DFT and BP-AdaBoost model was found reproducible for the quantification of AFB1 in peanut oil.
当前的研究扩展了表面增强拉曼光谱（SERS）与密度泛函理论（DFT）以及多变量校准相结合的方法，用于快速定量花生油样品中的黄曲霉毒素B1（AFB1）。该研究报告了预蚀刻银纳米团簇的设计，将其作为一种活性SERS底物，在其表面浸渍后用于定量AFB1。记录了AFB1@预蚀刻银纳米团簇的SERS光谱，并通过密度泛函理论（DFT）计算了其相应的理论光谱，以确定特征峰。通过一阶导数预处理方法掩盖基线漂移和旋转效应，随后进行多变量校准。BP - AdaBoost模型在5 - 100和100 - 1000 ng/mL的浓度范围内分别表现出最佳的预测能力（Rp = 0.9283和0.9332）。计算得到的检测限为5.0 ng/mL，在加标花生油样品中的回收率在90.4%至113.1%之间。此外，精密度分析显示相对标准偏差约为5%，表明预蚀刻银纳米团簇SERS底物适用于AFB1检测。因此，所提出的利用DFT和BP - AdaBoost模型的SERS平台在定量花生油中的AFB1方面具有可重复性。
