Linking Redox Characteristics to Dissolved Organic Matter Derived from Different Biowaste Composts: A Theoretical Modeling Approach Based on FT–ICR MS Analysis

• DOI: 10.1021/acs.est.3c03286
• Publication Date: 2023-09-29T18:07:56Z
• Authors: Xinyu Zhao; Qiuling Dang; Yan Wang; Chuanyan Zhang; Yating Chen; Liangzi He; Beidou Xi
• Keywords: Biogeochemical Cycle

Compost dissolved organic matter (DOM) is a complex mixture of redox-active molecules that impact various biogeochemical processes in soil environments. However, the chemical complexity (heterogeneity and chemodiversity) on electron accepting capacity (EAC) donating (EDC) DOM remains unclear, which hinders our ability to predict their environmental behavior redox properties. In this study, applicability Vienna Soil Organic Matter Modeler 2 (VSOMM2) composting system based FT-ICR MS data has been validated. A molecular modeling approach using VSOMM2 Schrödinger software was developed quantitatively assess sites interactions compost DOM. are categorized into three distinct groups heterogeneous origins. addition, we have 18 models links EAC/EDC. Finally, Ar-OH, quinone, Ar-SH, Ar-NH2 were identified as sites; noncovalent contacts, H bonds, salt bridges, aromatic-H bonds might be significant electronic transmission channels Our findings contribute development precise regulatory methods for functional within DOM, providing fine standards composts matching specific ecosystem service requirements.