AIMC Topic: Mass Spectrometry
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Identification of novel hypertension biomarkers using explainable AI and metabolomics.
Metabolomics : Official journal of the Metabolomic Society
Nov 3, 2024
BACKGROUND: The global incidence of hypertension, a condition of elevated blood pressure, is rising alarmingly. According to the World Health Organization's Qatar Hypertension Profile for 2023, around 33% of adults are affected by hypertension. This ...
Utilization of a natural language processing-based approach to determine the composition of artifact residues.
BMC bioinformatics
Sep 27, 2024
BACKGROUND: Determining the composition of artifact residues is a central problem in ancient residue metabolomics. This is done by comparing mass spectral features in common with an experimental artifact and an ancient artifact (standard method). Whi...
Untargeted Metabolomics and Soil Community Metagenomics Analyses Combined with Machine Learning Evaluation Uncover Geographic Differences in Ginseng from Different Locations.
Journal of agricultural and food chemistry
Sep 20, 2024
C.A. Meyer, known as the "King of Herbs," has been used as a nutritional supplement for both food and medicine with the functions of relieving fatigue and improving immunity for thousands of years in China. In agricultural planting, soil environment...
Modelling protein complexes with crosslinking mass spectrometry and deep learning.
Nature communications
Sep 9, 2024
Scarcity of structural and evolutionary information on protein complexes poses a challenge to deep learning-based structure modelling. We integrate experimental distance restraints obtained by crosslinking mass spectrometry (MS) into AlphaFold-Multim...
Artificial intelligence with mass spectrometry-based multimodal molecular profiling methods for advancing therapeutic discovery of infectious diseases.
Pharmacology & therapeutics
Sep 4, 2024
Infectious diseases, driven by a diverse array of pathogens, can swiftly undermine public health systems. Accurate diagnosis and treatment of infectious diseases-centered around the identification of biomarkers and the elucidation of disease mechanis...
Leveraging Supervised Machine Learning Algorithms for System Suitability Testing of Mass Spectrometry Imaging Platforms.
Journal of proteome research
Sep 3, 2024
Quality control and system suitability testing are vital protocols implemented to ensure the repeatability and reproducibility of data in mass spectrometry investigations. However, mass spectrometry imaging (MSI) analyses present added complexity sin...
Navigating the maze of mass spectra: a machine-learning guide to identifying diagnostic ions in O-glycan analysis.
Analytical and bioanalytical chemistry
Aug 24, 2024
Structural details of oligosaccharides, or glycans, often carry biological relevance, which is why they are typically elucidated using tandem mass spectrometry. Common approaches to distinguish isomers rely on diagnostic glycan fragments for annotati...
An end-to-end deep learning method for mass spectrometry data analysis to reveal disease-specific metabolic profiles.
Nature communications
Aug 20, 2024
Untargeted metabolomic analysis using mass spectrometry provides comprehensive metabolic profiling, but its medical application faces challenges of complex data processing, high inter-batch variability, and unidentified metabolites. Here, we present ...
Derivation and external validation of mass spectrometry-based proteomic model using machine learning algorithms to predict plaque rupture in patients with acute coronary syndrome.
Clinica chimica acta; international journal of clinical chemistry
Aug 6, 2024
BACKGROUND: A poor prognosis is associated with atherosclerotic plaque rupture (PR) despite after conventional therapy for patients with acute coronary syndrome (ACS). Timely identification of PR improves the risk stratification and prognosis of ACS ...
Exploring molecular mechanisms underlying changes in lipid fingerprinting of salmon (Salmo salar) during air frying integrating machine learning-guided REIMS and lipidomics analysis.
Food chemistry
Aug 5, 2024
Lipid oxidation in air-fried seafood poses a risk to human health. However, the effect of a prooxidant environment on lipid oxidation in seafood at different air frying (AF) temperatures remains unknown. An integrated machine learning (ML) - guided R...
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