引用本文: 南迪娜, 刘卫卫, 傅文翔, 李宝强, 孔景临. 基于数据融合的生物毒素及生物调节剂快速识别研究. 分析化学, 2020, 48(10): 1343-1350. doi: 10.19756/j.issn.0253-3820.201137 [复制]
Citation: NAN Di-Na , LIU Wei-Wei , FU Wen-Xiang , LI Bao-Qiang , KONG Jing-Lin . Study on Fast Recognition of Biotoxins and Biological Modifiers Using Data Fusion Algorithm. Chinese Journal of Analytical Chemistry, 2020, 48(10): 1343-1350. doi: 10.19756/j.issn.0253-3820.201137 [复制]
基于数据融合的生物毒素及生物调节剂快速识别研究
Study on Fast Recognition of Biotoxins and Biological Modifiers Using Data Fusion Algorithm
建立了多种生物毒素和生物调节剂的电喷雾离子迁移谱和拉曼光谱分析方法，构建了几类代表性生物毒素、生物调节剂及常见无毒白色粉末共26种物质的离子迁移谱和拉曼光谱数据库，其中包括乌头碱、河豚毒素等生物碱，缓激肽、P物质等生物调节剂及其同分异构体等结构类似物，芋螺毒素、α-银环蛇毒素、蓖麻毒素等多肽和蛋白质毒素和食盐、面粉、蛋白粉等常见无毒物。在此基础上，利用线性判别分析、二次判别分析、k近邻、朴素贝叶斯模型、分类决策树、Sigmoid核函数支持向量机共6种模式识别算法对单一和融合数据进行识别归类，不同方法的识别准确率在76.0%~97.2%范围内，并分析了方法识别准确率差异原因。研究发现，以支持向量机模型建立的融合识别算法准确率高达97.2%。本方法能区分两种生物调节剂的多个结构类似物，可用于不明白色粉末的识别归类。
A method for analysis of various biotoxins and biological modifiers based on electrospray ionization-ion mobility spectrometry (ESI-IMS) and Raman spectroscopy was established. A database of 26 kinds of white powders, including alkaloids such as aconitine and tetrodotoxin, biological modifiers such as bradykinin, substance P and their structural analogs, biotoxins such as conotoxins, α-bungarotoxin and ricin, and common white powder such as salt, flour and bovine serum albumin was constructed. Six pattern recognition algorithms, including linear discriminant analysis (LDA), quadratic discriminant analysis (QDA), k-nearest neighbor (kNN), naive bayesian (NB), classification tree (CT) and support vector machine (SVM), were used to classify the single spectrum and the fusion data with this database. The results showed that the recognition accuracy of different methods was 76.0%-97.2%, and among which, the fusion recognition algorithm based on the support vector machine model achieved a high recognition accuracy of 97.2%. Meanwhile, the difference of recognition accuracy was analyzed in this study. This method could also distinguish multiple structural analogues of the two biological modifiers, which could be used in rapid distinguish of unknown white powder.
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基于数据融合的生物毒素及生物调节剂快速识别研究
Study on Fast Recognition of Biotoxins and Biological Modifiers Using Data Fusion Algorithm
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