Molecular fingerprint-based quantitative source tracing method for dissolved organic matters in lake and application of quantitative source tracing method

By screening for stubborn and inert molecules using FT-ICRMS and combining ecological null models and Bayesian mixture models, the accuracy and reliability of differentiating the sources of DOM in lakes were solved, enabling precise quantitative tracing and governance support for endogenous and exogenous DOM.

CN122448946APending Publication Date: 2026-07-24CHINESE RES ACAD OF ENVIRONMENTAL SCI
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Patent Information

Application Number
CN202610564366.4
Authority / Receiving Office
CN · China
Patent Type
Applications(China)
Current Assignee / Owner
Filing Date
2026-04-27
Publication Date
2026-07-24

AI Technical Summary

Technical Problem

Existing technologies for distinguishing the sources of dissolved organic matter (DOM) from endogenous sediment release and exogenous input in lakes suffer from problems such as overlapping fluorescence components, interference from biogeochemical processes, and a lack of molecular-level recognition capabilities, leading to inaccurate source tracing results.

Method used

Using a molecular fingerprint-based approach, we screened for stubborn-inert (RI) molecules by Fourier transform ion cyclotron resonance mass spectrometry (FT-ICRMS), combined with an ecological null model and machine learning algorithms, to construct a quantitative source tracing method for lake DOM. We verified molecular conservation using βNTI and RCBray exponents, and output the contribution ratio of each endmember using a MixSIAR Bayesian mixture model.

Benefits of technology

It achieves precise differentiation and quantitative decomposition of endogenous and exogenous DOM at the molecular level, overcomes the fingerprint overlap problem of fluorescence spectroscopy, provides reliable quantitative results and confidence intervals, and supports targeted treatment decisions.

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Abstract

The invention provides a quantitative source tracing method for dissolved organic matters in lakes based on molecular fingerprints and application of the quantitative source tracing method, and relates to the technical field of environmental analysis and water ecological management. The method comprises the following steps: collecting end member samples such as lake water and sediments, surface soil, plant litters, chemical fertilizers, livestock and poultry manure, tail water of a sewage treatment plant and tail water of aquaculture, and enriching DOM through solid-phase extraction; then acquiring molecular formula data by mass spectrometry; screening stubborn inert molecules which meet the conditions that H / C is less than 1.5, the conversion frequency is 0 and only exist in a single end member, and verifying the ecological conservative property of the stubborn inert molecules through-2 < beta NTI < 2 and-0.95 < RCBray < 0.95; a high-contribution-degree molecular feature subset is preferably selected by adopting an SHAP algorithm, and a MixSIAR model is input to output a contribution ratio of each end member and a 95% confidence interval. According to the method, the reliability of the tracer agent is guaranteed from the aspect of mechanism, the bottleneck of spectrum overlapping is broken through, and accurate, credible and quantitative disassembly of endogenous and exogenous DOM is achieved.
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