He Xueming, You Jie, Yang Xiaoyun, Li Longwen, Shen Fei, Wang Liu, Li Peng, Fang Yong
College of Food Science and Engineering, Nanjing University of Finance and Economics, Nanjing 210023, China; Collaborative Innovation Center for Modern Grain Circulation and Safety/Key Laboratory of Grains and Oils Quality Control and Processing, Nanjing 210023, China.
College of Food Science and Engineering, Nanjing University of Finance and Economics, Nanjing 210023, China; Collaborative Innovation Center for Modern Grain Circulation and Safety/Key Laboratory of Grains and Oils Quality Control and Processing, Nanjing 210023, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2024 Apr 5;310:123900. doi: 10.1016/j.saa.2024.123900. Epub 2024 Jan 19.
This study aims to address the challenge of matrix interference of various types of edible oils on intrinsic fluorescence of aflatoxin B (AFB) by developing a novel solution. Considering the fluorescence internal filtering effect, the absorption (μ) and reduced scattering (μ') coefficients at dual wavelengths (excitation: 375 nm, emission: 450 nm) were obtained by using integrating sphere technique, and were used to improve the quantitative prediction results for AFB contents in six different kinds of edible oils. A research process of "Monte Carlo (MC) simulation - phantom verification - actual sample validation" was conducted. The MC simulation was used to determine interference rule and correction parameters for fluorescence, the results indicated that the escaped fluorescence flux nonlinearly decreased with the μ, μ' at emission wavelength (μ, μ') and μ at excitation wavelength (μ), however increased with the μ' at excitation wavelength (μ'). And the required optical parameters to eliminate the interference of matrix on fluorescence intensity are: effective attenuation coefficients at excitation and emission wavelengths (μ, μ) and μ'. Phantom verification was conducted to explore the feasibility of fluorescence correction based on the identified parameters by MC simulation, and determine the optimal machine learning method. The modelling results showed that least squares support vector regression (LSSVR) model could reach the best performance. Three kinds of edible oil (peanut, rapeseed, corn), each with two brands were used to prepare oil samples with different AFB contamination. The LSSVR model for AFB based on μ, μ, μ' and fluorescence intensity at 450 nm was calibrated, both correlation coefficients for calibration (R) and the validation (R) sets could reach 1.000, root mean square errors for calibration (RMSEC) and the validation (RMSEV) sets were as low as 0.038 and 0.099 respectively. This study proposed a novel method which is based solely on the absorption, scattering, and fluorescence characteristics at excitation and emission wavelengths to achieve accurate prediction of AFB content in different types of vegetable oils.
本研究旨在通过开发一种新方法来应对各类食用油对黄曲霉毒素B(AFB)固有荧光的基质干扰挑战。考虑到荧光内滤效应,利用积分球技术获得了双波长(激发波长:375 nm,发射波长:450 nm)下的吸收系数(μ)和减少散射系数(μ'),并用于改进六种不同食用油中AFB含量的定量预测结果。开展了“蒙特卡罗(MC)模拟 - 模型验证 - 实际样品验证”的研究过程。MC模拟用于确定荧光的干扰规律和校正参数,结果表明,发射波长处的逃逸荧光通量随μ、μ'以及激发波长处的μ呈非线性下降,但随激发波长处的μ'增加。消除基质对荧光强度干扰所需的光学参数为:激发和发射波长处的有效衰减系数(μ、μ)和μ'。进行模型验证以探索基于MC模拟确定的参数进行荧光校正的可行性,并确定最佳机器学习方法。建模结果表明,最小二乘支持向量回归(LSSVR)模型性能最佳。使用三种食用油(花生油、菜籽油、玉米油),每种油选两个品牌,制备具有不同AFB污染水平的油样。基于μ、μ、μ'和450 nm处的荧光强度建立了AFB的LSSVR模型,校正集(R)和验证集(R)的相关系数均可达1.000,校正集(RMSEC)和验证集(RMSEV)的均方根误差分别低至0.038和0.099。本研究提出了一种仅基于激发和发射波长处的吸收、散射和荧光特性来准确预测不同类型植物油中AFB含量的新方法。