AIMC Topic: Mass Spectrometry
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Robotics-assisted mass spectrometry assay platform enabled by open-source electronics.
Biosensors & bioelectronics
Sep 6, 2014
Mass spectrometry (MS) is an important analytical technique with numerous applications in clinical analysis, biochemistry, environmental analysis, geology and physics. Its success builds on the ability of MS to determine molecular weights of analytes...
Next generation technologies for protein structure determination: challenges and breakthroughs in plant biology applications.
Journal of plant physiology
Jul 1, 2025
Advancements in structural biology have significantly deepened our understanding of plant proteins, which are central to critical biological functions such as photosynthesis, metabolism, signal transduction, and structural architechture. Gaining insi...
To Fly, or Not to Fly, That Is the Question: A Deep Learning Model for Peptide Detectability Prediction in Mass Spectrometry.
Journal of proteome research
Jun 6, 2025
Identifying detectable peptides, known as flyers, is key in mass spectrometry-based proteomics. Peptide detectability is strongly related to peptide sequences and their resulting physicochemical properties. Moreover, the high variability in MS data c...
Extracting Residue Solvent Exposure from Covalent Labeling Data with Machine Learning: A Hybrid Approach for Protein Structure Prediction.
Journal of the American Society for Mass Spectrometry
Jun 4, 2025
Hydroxyl radical protein footprinting (HRPF) coupled with mass spectrometry yields information about residue solvent exposure and protein topology. However, data from these experiments are sparse and require computational interpretation to generate u...
Early Prediction of Septic Shock in Emergency Department Using Serum Metabolites.
Journal of the American Society for Mass Spectrometry
Jun 4, 2025
Early recognition of septic shock is crucial for improving clinical management and patient outcomes, especially in the emergency department (ED). This study conducted serum metabolomic profiling on ED patients diagnosed with septic shock (n = 32) and...
An end-to-end mass spectrometry data classification model with a unified architecture.
Scientific reports
May 30, 2025
Mass spectrometry, known for its high sensitivity, selectivity, rich structural information, and rapid analysis capabilities, is widely used in disease diagnosis and bioanalysis. Despite progress in classification methods/tools for data collection in...
Odor classification: Exploring feature performance and imbalanced data learning techniques.
PloS one
Jan 1, 2025
This research delves into olfaction, a sensory modality that remains complex and inadequately understood. We aim to fill in two gaps in recent studies that attempted to use machine learning and deep learning approaches to predict human smell percepti...
Prediction of Anti-rheumatoid Arthritis Natural Products of Xanthocerais Lignum Based on LC-MS and Artificial Intelligence.
Combinatorial chemistry & high throughput screening
Jan 1, 2025
AIMS: Employing the technique of liquid chromatography-mass spectrometry (LCMS) in conjunction with artificial intelligence (AI) technology to predict and screen for antirheumatoid arthritis (RA) active compounds in Xanthocerais lignum.
PEPerMINT: peptide abundance imputation in mass spectrometry-based proteomics using graph neural networks.
Bioinformatics (Oxford, England)
Sep 1, 2024
MOTIVATION: Accurate quantitative information about protein abundance is crucial for understanding a biological system and its dynamics. Protein abundance is commonly estimated using label-free, bottom-up mass spectrometry (MS) protocols. Here, prote...
A deep learning-guided automated workflow in LipidOz for detailed characterization of fungal fatty acid unsaturation by ozonolysis.
Journal of mass spectrometry : JMS
Sep 1, 2024
Understanding fungal lipid biology and metabolism is critical for antifungal target discovery as lipids play central roles in cellular processes. Nuances in lipid structural differences can significantly impact their functions, making it necessary to...
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