Quantification of the antagonistic and synergistic effects of Pb2+, Cu2+, and Zn2+ bioaccumulation by living Bacillus subtilis biomass using XGBoost and SHAP
Quantification of the antagonistic and synergistic effects of Pb2+, Cu2+, and Zn2+ bioaccumulation by living Bacillus subtilis biomass using XGBoost and SHAP
复制标题
使用 XGBoost 和 SHAP 定量活枯草芽孢杆菌生物量对 Pb2 、 Cu2 和 Zn2 生物富集的拮抗和协同效应
DOI：
10.1016/j.jhazmat.2022.130635
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发表时间：
2022
影响因子：
13.6
通讯作者：
Linna Du
中科院分区：
文献类型：
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作者：
Sheng Wang;Ying Zhou;Xinxin You;Bing Wang;Linna Du
生物富集和吸附是去除水中重金属离子的有效方法。然而，定量表征共存hmi去除选择性的方法是有限的。在本研究中，我们采用极端梯度增强（XGBoost）建模后的Shapley加性解释（SHAP）来生成SHAP值。我们使用这些值来创建亲和干扰指数（AII），定量地表示多金属生物积累系统中金属离子之间的干扰。活枯草芽孢杆菌生物量同时积累Pb2+、Cu2+和Zn2+的选择性随后被表征为概念证明。AII表明，Pb2+/Cu2+(AII = 1)比Zn2+对Pb2+/Cu2+的抑制作用更强。此外，Zn2+的存在促进了Pb2+的生物蓄积（AII = 0.39），进一步的实验证实，Zn2+(300 μM)的存在使Pb2+(300 μM)的生物蓄积增加了38%。本研究表明，XGBoost和SHAP联合应用可有效定量表征多金属同步生物蓄积系统中的拮抗和协同效应。该方法也可推广到类似的多组分系统的选择性效应分析中。
Bioaccumulation and adsorption are efficient methods for removing heavy metal ions (HMIs) from aqueous environments. However, methods to quantifiably characterize the removal selectivity for co-existing HMIs are limited. In this study, we applied Shapley additive explanations (SHAP) following extreme gradient boosting (XGBoost) modeling, to generate SHAP values. We used these values to create an affinity interference index (AII) that quantitatively represented the interference between metal ions in a multi-metal bioaccumulation system. The selectivity for simultaneous bioaccumulation of Pb2+, Cu2+, and Zn2+by livingBacillus subtilisbiomass was then characterized as a proof of concept. The AII indicated that the bioaccumulation of Zn2+was more strongly inhibited by Pb2+/Cu2+(AII = 1) than that of Pb2+/Cu2+by Zn2+. Moreover, the presence of Zn2+promoted the bioaccumulation of Pb2+(AII = 0.39), which was confirmed in further experiments where the bioaccumulation of Pb2+(300 μM) was increased by 38% with Zn2+(300 μM). This study demonstrated that the combination of XGBoost and SHAP is effective in the quantifiable characterization of the antagonistic and synergistic effects in a multi-metal simultaneous bioaccumulation system. This method could also be generalized to similar tasks for analyzing the selectivity effects in a multi-component system.