Castro Garcia Abraham, Cheng Shuo, McGlynn Shawn E, Cross Jeffrey S
Department of Transdisciplinary Science and Engineering, School of Environment and Society, Tokyo Institute of Technology, 2-12-1 S6-10, Ookayama, Meguro-ku, Tokyo 152-8552, Japan.
Earth-Life Science Institute, Tokyo Institute of Technology, Meguro, Tokyo 152-8550, Japan.
ACS Omega. 2023 Aug 24;8(35):32078-32089. doi: 10.1021/acsomega.3c04168. eCollection 2023 Sep 5.
Lignin, an abundant component of plant matter, can be depolymerized into renewable aromatic chemicals and biofuels but remains underutilized. Homogeneously catalyzed depolymerization in water has gained attention due to its economic feasibility and performance but suffers from inconsistently reported yields of bio-oil and solid residues. In this study, machine learning methods were used to develop predictive models for bio-oil and solid residue yields by using a few reaction variables and were subsequently validated by doing experimental work and comparing the predictions to the results. The models achieved a coefficient of determination () score of 0.83 and 0.76, respectively, for bio-oil yield and solid residue. Variable importance for each model was calculated by two different methodologies and was tied to existing studies to explain the model predictive behavior. Based on the outcome of the study, the creation of concrete guidelines for reporting in lignin depolymerization studies was recommended. Shapley additive explanation value analysis reveals that temperature and reaction time are generally the strongest predictors of experimental outcomes compared to the rest.
木质素是植物物质的一种丰富成分,可解聚为可再生的芳香族化学品和生物燃料,但仍未得到充分利用。水中的均相催化解聚因其经济可行性和性能而受到关注,但生物油和固体残渣的产率报道不一致。在本研究中,使用机器学习方法通过几个反应变量开发生物油和固体残渣产率的预测模型,随后通过实验工作进行验证,并将预测结果与实验结果进行比较。这些模型对生物油产率和固体残渣的决定系数()得分分别为0.83和0.76。通过两种不同的方法计算每个模型的变量重要性,并与现有研究相关联以解释模型的预测行为。基于该研究结果,建议制定木质素解聚研究报告的具体指南。Shapley加性解释值分析表明,与其他因素相比,温度和反应时间通常是实验结果的最强预测因子。