AIMC Topic: Metabolomics

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Decoding herbal medicine: AI-powered omics and network pharmacology.

Phytomedicine : international journal of phytotherapy and phytopharmacology
BACKGROUND: As global health challenges continue to evolve, herbal medicines (HMs) have garnered significant scientific interest as a valuable resource for treating complex diseases. However, the chemical complexity of HMs presents considerable chall...

Harnessing multi-omics and genome-editing technologies for climate-resilient agriculture: bridging AI-driven insights with sustainable crop improvement.

Plant molecular biology
Environmental challenges such as drought, salinity, heavy metal contamination, and nutrient deficiencies threaten global agricultural productivity and food security. These stressors drastically reduce crop yields, necessitating innovative solutions. ...

A machine learning framework for classifying lipids in untargeted metabolomics using mass-to-charge ratios and retention times.

Metabolomics : Official journal of the Metabolomic Society
INTRODUCTION: The identification of unknown metabolites remains a major challenge in untargeted metabolomics using liquid chromatography-mass spectrometry (LC-MS). This process typically depends on comparing mass spectral or chromatographic data to r...

Practical Guidance for Training Machine Learning Models in Metabolomics and Mass Spectrometry Research.

Analytical chemistry
This tutorial offers a step-by-step guide for analytical chemists to train machine learning models for MS-based metabolomics. It covers data preparation, feature engineering, model selection, evaluation, and interpretation, along with real-world exam...

Serum Fingerprinting-Based Integrative Dual-Omics Machine Learning for Endometriosis-Associated Ovarian Cancer.

Analytical chemistry
Dual-omics, by integrating molecular information from two distinct dimensions, can offer more comprehensive perspective for complex disease. Herein, we developed an efficient functionalized mesoporous nanoparticle-coupled laser desorption/ionization ...

Insight into the influence of various cultivation regions on the identification of metabolites from Capsella bursa-pastoris via a clustering algorithm.

Scientific reports
This study focused on the regional differentiation of metabolites of C. bursa-pastoris cultivated across Korea via UHPLC‒HRMS‒based untargeted metabolomics. Extensive screening was conducted on samples collected from five distinct sites in 20 cities,...

Multi-omics reveal critical roles of phosphatidylcholine and sphingomyelin in antipsychotic efficacy for schizophrenia.

Signal transduction and targeted therapy
Nearly 30% of patients with schizophrenia respond inadequately to current antipsychotics, with unclear markers and mechanisms of antipsychotic efficacy. A total of 208 patients with schizophrenia treated for 6 weeks with oral paliperidone were analyz...

Development of a Novel Hydroxylamine-Based Stable Isotope Labeling Reagent for Profiling Aldehyde Metabolic Biomarkers in Diabetes Using LC-MS/MS and Machine Learning.

Analytical chemistry
Aldehyde compounds are significantly associated with diabetes mellitus. The metabolic profile of aldehydes can enhance understanding of the mechanisms underlying development of diabetes. This study employed a pair of stable isotope labeling (SIL) rea...

Multimodal landscape of atherosclerotic plaques: A spatial omics approach with mass spectrometry imaging.

Analytica chimica acta
Atherosclerotic plaques are complex and heterogeneous structures, originating as fatty streaks in the vasculature and formed by the accumulation of lipids and foam cells. Over time, these lesions progress as inflammation, smooth muscle cell prolifera...