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发展基于机器学习的芳香醚类污染物氧脱烷基化反应的预测模型
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作者 程诗洋 闵浩 +1 位作者 刘春生 季力 《环境科学学报》 CAS CSCD 北大核心 2024年第9期366-375,共10页
芳香醚类污染物在环境中广泛存在,具有潜在的环境健康风险.细胞色素P450酶参与的氧脱烷基化反应会影响芳香醚化合物的代谢转化安全性.然而,常规的实验和计算化学方法难以高通量筛查芳香醚新污染物发生氧脱烷基化反应的可行性.机器学习... 芳香醚类污染物在环境中广泛存在,具有潜在的环境健康风险.细胞色素P450酶参与的氧脱烷基化反应会影响芳香醚化合物的代谢转化安全性.然而,常规的实验和计算化学方法难以高通量筛查芳香醚新污染物发生氧脱烷基化反应的可行性.机器学习当前被广泛用于污染物的源解析和毒性筛查,但其针对有机污染物关键生物转化途径的筛查应用仍罕见报道.本研究通过数据库和文献检索,首先构建了包含390个芳香醚类新污染物的数据集,随后应用随机森林、支持向量机、K最近邻和梯度提升决策树4种机器学习方法,基于筛选出的表征反应性和结构契合性的8个分子描述符用于发展氧脱烷基反应的预测模型.其中,随机森林方法预测的准确率最高(83.3%),并且假阴性率最低(6.4%).随后生成一个利用共识策略整合多种算法的集成模型,集成模型的预测性能总体优于任何单一算法,准确率为84.6%,假阴性率为6.4%.因此,该工作可为高通量筛查芳香醚污染物的氧脱烷基化代谢路径提供方法学支撑. 展开更多
关键词 机器学习 生物转化 细胞色素P450酶 芳香醚污染物 氧脱烷基化反应 二元分类
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Depolymerization of Organosolv Lignin over Silica-alumina Catalysts 被引量:1
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作者 吴青云 马隆龙 +4 位作者 龙金星 舒日洋 张琦 王铁军 徐莹 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2016年第4期474-480,I0002,共8页
Efficient conversion of lignin to fine chemicals and biofuel become more and more attractive in biorefinery. In this work, we used a series of silica-alumina catalysts (i.e., SiO2-Al2O3, HY, Hβ, and HZSM-5) to degr... Efficient conversion of lignin to fine chemicals and biofuel become more and more attractive in biorefinery. In this work, we used a series of silica-alumina catalysts (i.e., SiO2-Al2O3, HY, Hβ, and HZSM-5) to degrade lignin into arenes and phenols. The relationship between the catalyst structure and lignin depolymerization performance was investigated. The results showed that both acidity and pore size of the catalyst could influence the conversion of lignin. In the volatilizable product, phenols were identified as the main phenolic monomers via gas chromatography-mass spectrometer. SIO2-Al2O3 was the most efficient catalyst, giving 90.96% degree of conversion, 12.91% yield of phenols, and 2.41% yield of arenes in ethanol at 280℃ for 4 h. The Fourier transform infrared spectroscopy and ^1H nuclear magnetic resonance spectroscopy analysis demonstrated that deoxygenation and alkylation occurred in this process. The effect of solvents was also investigated and the results showed that ethanol was the most efficient solvent. 展开更多
关键词 Lignin SIO2-AL2O3 PHENOLS DEOXYGENATION ALKYLATION
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