基于DFI-RSE电子鼻传感器阵列优化的葡萄酒SO2检测

    Determination of SO2 in wine based on DFI-RSE electronic nose sensor array optimization

    • 摘要: 酿造过程中SO2的监控是葡萄酒产业信息化和葡萄酒品质保障的关键。针对传统SO2测定方法操作复杂、耗费时间长等问题,该研究提出基于电子鼻技术建立葡萄酒中SO2检测方法。为提高电子鼻检测性能,提出一种基于动态特征重要度-递归传感器消除(Dynamic Feature Importance-Recursive Sensor Elimination,DFI-RSE)的气体传感器阵列优化算法。将最大信息系数(Maximum Information Coefficient,MIC)作为度量变量间关系的标准,定义DFI选择兼顾高有效性与低冗余性的特征构成特征子集。进一步计算特征子集中的传感器重要度,结合RSE移除重要度较低的传感器,获得最优阵列组合。采用偏最小二乘回归(Partial Least Squares Regression,PLSR)、多层感知器(Multi-Layer Perceptron,MLP)、支持向量回归(Support Vector Regression,SVR)和贝叶斯岭回归(Bayesian Ridge Regression,BRR)对DFI-RSE优化前后阵列的检测能力进行比较。结果表明,针对间隔40 mg/L、0~200 mg/L范围内不同SO2添加量的葡萄酒样品,优化后阵列的传感器数量由原来的16个降低为8个,特征数量减少了59%,4种回归模型的决定系数均高于0.98,其中MLP模型检测效果最佳,均方根误差为7.73 mg/L,优于原始阵列且节省了运行时间。所建立的基于电子鼻的葡萄酒SO2添加量检测和相应的阵列构建与优化方法为葡萄酒酿造过程中SO2的有效监控技术研究提供参考。

       

      Abstract: Monitoring of SO2 in the brewing process is the key to the informatization of the wine industry and the guarantee of wine quality. Electronic nose is a new detection instrument that simulates animal olfactory system. It collects the information of tested samples based on gas sensor array, and realizes sample identification and quantitative analysis combined with appropriate machine learning algorithm. To solve the time-consuming and complex problem of traditional detection technology, this study established a method for the detection of SO2 in wine based on electronic nose technology, and tested six wines with different amounts of SO2 addition. Features (16 sensors × 4 features) were extracted from the response curve of the sensor array collected by the electronic nose system to form the original feature set. To improve the detection performance of electronic nose, an optimization algorithm of gas sensor array based on Dynamic Feature Importance - Recursive Sensor Elimination (DFI-RSE) was proposed. The Maximum Information Coefficient (MIC) was taken as the standard to measure the relationship between variables, and Feature Importance (FI), Feature Redundancy (FR), Sensor Importance (SI) and Dynamic Feature Importance (DFI) were defined. The algorithm was designed as a two-step flow. Firstly, sensors with SI greater than 1 were preselected to form a preliminarily optimized array. The features in this array were sorted according to DFI. Based on the correlation between the candidate features and the selected features, the contribution of the candidate features to the target was continuously modified, which is the DFI, hence features with both high importance and low redundancy was selected. On this basis, the Recursive Sensor Elimination (RSE) is proposed to remove sensors with smaller SI in the subset until the coefficient of determination (R2) corresponding to the reserved array is optimal. In order to verify the performance of the array optimization algorithm, Partial Least Squares Regression (PLSR), Multi-Layer Perceptron (MLP), Support Vector Regression (SVR) and Bayesian Ridge Regression (BRR) were used to compare the detection ability of the array before and after optimization. Based on the leave-one-out test, the number of sensors in the optimized array was reduced from 16 to 8 (TGS2612, 4SO2-20, TGS2603, TGS2611-2, TGS2602, TGS2630, TGS2610-2, WSP7110-2), and the number of features was reduced by 59%. The R2 of the PLSR, MLP, SVR and BRR regression models are all better than the original array, the Root Mean Square Error (RMSE) is between 11-12 mg/L, and 0.29, 0.37, 0.28, 0.06 seconds are saved respectively for the calculating time. Further test and verification is performed by using data that has not participated in model training. The R2 of the test set based on the optimized array by PLSR, MLP, SVR and BRR regression models are 0.983 9, 0.987 2, 0.983 0 and 0.984 0 respectively, and the RMSE are 8.68, 7.73, 8.90 and 8.65 mg/L respectively, which are better than or equivalent to the original array. The results show that the sensor array optimization algorithm based on DFI-RSE can effectively improve the detection performance of electronic nose, and the established wine SO2 detection model values practically for the effective monitoring of SO2 in the brewing process.

       

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