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Updated: Sep 14, 2025

Identification and Quantification of Deranged Metabolites in Critically Ill Patients Using NMR-Based Metabolomics

Identification and Quantification of Deranged Metabolites in Critically Ill Patients Using NMR-Based Metabolomics

Published on: November 29, 2024

Untangling the Postmortem Metabolome: A Machine Learning Approach for Accurate PMI Estimation.

Ida Marie M Løber^1,2,3, Mette S Hedemann⁴, Palle Villesen^2,3

¹Department of Forensic Medicine, Aarhus University, 8200 Aarhus, Denmark.

Analytical Chemistry

|July 23, 2025

Summary

This summary is machine-generated.

This study developed accurate machine learning models for estimating the postmortem interval (PMI) using molecular data from rat tissues within 4 days of death. These findings offer potential for improved forensic timelines in human investigations.

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Published on: July 11, 2014

Area of Science:

Forensic Science
Biochemistry
Computational Biology

Background:

Accurate postmortem interval (PMI) estimation is vital for medico-legal investigations.
Existing PMI methods often lack the required precision for forensic applications.
Developing novel, accurate PMI estimation techniques is a critical need.

Purpose of the Study:

To develop and validate accurate machine learning models for PMI estimation.
To identify reliable molecular biomarkers for PMI determination across different tissues.
To assess the tissue-specific predictive potential for PMI estimation.

Main Methods:

Utilized untargeted UHPLC-qTOF-MS to analyze thousands of molecules in rat tissues.
Employed machine learning (Lasso, Random Forest) to build predictive models for PMI.
Validated models using an independent dataset of rat tissues.

Main Results:

Achieved high cross-validation accuracy in PMI estimation across various tissues within the first 4 days.
Random Forest models demonstrated slightly superior predictive performance.
Identified key metabolites (amino acids, nucleosides) as potential PMI biomarkers.

Conclusions:

The developed models accurately estimate PMI using tissue molecular profiles.
Identified metabolites are conserved across mammals, suggesting human forensic applicability.
Tissue-specific analysis is crucial for optimizing PMI estimation accuracy.