Abstract

Dissolved organic matter (DOM) is a highly complex mixture of organic substances found in aquatic ecosystems. This mixture results from the degradation of primary producers within the ecosystem, groundwater, and the surrounding terrestrial sources. Understanding the chemical structure of DOM is crucial to assessing its impact on aquatic ecosystems. Although multiple studies have addressed the complexity of DOM, the molecular structure of this set of compounds remains unclear. In this work, we present a novel computational framework “Graph-DOM,” to assess the comprehensive fragmentation data obtained from the analysis of DOM using the Data Independent Fragmentation strategy with ESI-FT-ICR MS/MS enabling better understanding of the structural complexity of DOM. Graph-DOM uses graph algorithms to dissect a compiled output file obtained from processing hundreds of ultra-high-resolution …