AI Medical Compendium Journal:
Journal of the American Society for Mass Spectrometry

Showing 1 to 10 of 23 articles

A Spatial Metabolomics Annotation Workflow Leveraging Cyclic Ion Mobility and Machine Learning-Predicted Collision Cross Sections.

Journal of the American Society for Mass Spectrometry May 21, 2025
In nontargeted spatial metabolomics, accurate annotation is crucial for understanding metabolites' biological roles and spatial patterns. MS mass spectrometry imaging (MSI) coverage is often incomplete or nonexistent, resulting in many unknown featur...
Humans Spectrometry, Mass, Electrospray Ionization Kidney Neoplasms Carcinoma, Renal Cell Ion Mobility Spectrometry Lipids Workflow Machine Learning Metabolomics
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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 May 20, 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...
Mass Spectrometry Proteins Machine Learning Algorithms Protein Conformation Hydroxyl Radical Protein Footprinting Models, Molecular Solvents
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Early Prediction of Septic Shock in Emergency Department Using Serum Metabolites.

Journal of the American Society for Mass Spectrometry May 9, 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...
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Machine Learning Correlation of Electron Micrographs and ToF-SIMS for the Analysis of Organic Biomarkers in Mudstone.

Journal of the American Society for Mass Spectrometry Dec 19, 2024
The spatial distribution of organics in geological samples can be used to determine when and how these organics were incorporated into the host rock. Mass spectrometry (MS) imaging can rapidly collect a large amount of data, but ions produced are mix...
Machine Learning Spectrometry, Mass, Secondary Ion Algorithms Organic Chemicals Geologic Sediments Microscopy, Electron, Scanning Spectrometry, X-Ray Emission Biomarkers
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Mass Spectrometry Imaging for Spatial Ingredient Classification in Plant-Based Food.

Journal of the American Society for Mass Spectrometry Dec 7, 2024
Mass spectrometry imaging (MSI) techniques enable the generation of molecular maps from complex and heterogeneous matrices. A burger patty, whether plant-based or meat-based, represents one such complex matrix where studying the spatial distribution ...
Vegetables Food Ingredients Food Contamination Food Analysis Spectrometry, Mass, Electrospray Ionization Spectrometry, Mass, Matrix-Assisted Laser Desorption-Ionization Machine Learning
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Automated Single Cell Phenotyping of Time-of-Flight Secondary Ion Mass Spectrometry Tissue Images.

Journal of the American Society for Mass Spectrometry Nov 19, 2024
Existing analytical techniques are being improved or applied in new ways to profile the tissue microenvironment (TME) to better understand the role of cells in disease research. Fully understanding the complex interactions between cells of many diffe...
Phenotype Animals Deep Learning Single-Cell Analysis Humans Workflow Spectrometry, Mass, Secondary Ion Image Processing, Computer-Assisted Mice
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Development of Peptide Identification System for ToF-SIMS Spectra Using Supervised Machine Learning.

Journal of the American Society for Mass Spectrometry Oct 12, 2024
Time-of-flight secondary ion mass spectrometry (ToF-SIMS) data interpretation for organic materials is complicated because of various fragment ions produced from each molecule and the overlapping of certain mass peaks from different molecules. Fragme...
Peptides Amino Acids Spectrometry, Mass, Secondary Ion Supervised Machine Learning Amino Acid Sequence
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Predicting Peptide Ionization Efficiencies for Electrospray Ionization Mass Spectrometry Using Machine Learning.

Journal of the American Society for Mass Spectrometry Sep 9, 2024
Mass spectrometry (MS) is inherently an information-rich technique. In this era of big data, label-free MS quantification for nontargeted studies has gained increasing popularity, especially for complex systems. One of the cornerstones of successful ...
Spectrometry, Mass, Electrospray Ionization Antibodies, Monoclonal Amino Acid Sequence Machine Learning Peptides
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Discrimination of Common Strains in Urine by Liquid Chromatography-Ion Mobility-Tandem Mass Spectrometry and Machine Learning.

Journal of the American Society for Mass Spectrometry Aug 5, 2024
Accurate identification of bacterial strains in clinical samples is essential to provide an appropriate antibiotherapy to the patient and reduce the prescription of broad-spectrum antimicrobials, leading to antibiotic resistance. In this study, we ut...
Chromatography, Liquid Escherichia coli Infections Biomarkers Escherichia coli Tandem Mass Spectrometry Ion Mobility Spectrometry Humans Machine Learning
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Machine Learning Strategies to Tackle Data Challenges in Mass Spectrometry-Based Proteomics.

Journal of the American Society for Mass Spectrometry Jul 29, 2024
In computational proteomics, machine learning (ML) has emerged as a vital tool for enhancing data analysis. Despite significant advancements, the diversity of ML model architectures and the complexity of proteomics data present substantial challenges...
Mass Spectrometry Databases, Protein Algorithms Humans Proteomics Machine Learning
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