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Updated: Feb 28, 2026

Identification and Quantification of Deranged Metabolites in Critically Ill Patients Using NMR-Based Metabolomics
Published on: November 29, 2024
Inteligencia artificial para investigar datos de metabolómica para medicina de precisión
Antony Shenouda1, Sahana Senthilkumar1, Youssef Mourad1
1Rutgers Institute for Health, Health Care Policy and Aging Research, Rutgers, The State University of New Jersey, 112 Paterson Street, New Brunswick, NJ, 08901, USA.
Background:
Metabolomic data offers insights into disease mechanisms, diagnostics, and therapeutic targets by analyzing metabolic profiles. In analyzing these profiles, traditional bioinformatic and statistical approaches, while valuable, often struggle to process high-dimensional and nonlinear metabolic data, lacking the sensitivity and adaptability that artificial intelligence (AI) and machine learning (ML) techniques provide. The integration of AI/ML has greatly enhanced the metabolomics field, enabling biomarker identification, disease prediction, and classification of metabolic patterns at an unprecedented level.
Aim Of Review:
This study analyses and compares the scientific goals, methodologies, datasets, and sources of AI/ML approaches applied to metabolomic data, as well as assessing their implications in precision medicine. We systematically reviewed recent advancements in AI/ML applications to metabolomic data, focusing on peer-reviewed research indexed in PubMed. Significant number of studies were analyzed, covering diseases such as cancer, cardiovascular diseases, and diabetes. Our results showed that the most used AI/ML techniques were SVM, RF, Gradient Boosting, and Logistic Regression, highlighting their effectiveness in processing complex metabolic data. Despite these advancements, key challenges persist in AI/ML applications to metabolomics data, including small cohort sizes, data heterogeneity, and the need for improved model interpretability, and these challenges must be considered for future use.
Key Scientific Concepts Of Review:
Ultimately, our findings underscore the transformative potential of AI/ML in metabolomics and its critical role in advancing precision medicine by uncovering novel metabolic pathways, improving treatment strategies, and enabling the earlier diagnosis of diseases through predictive metabolic profiling.
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