AIMC Topic: Mass Spectrometry

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Navigating the maze of mass spectra: a machine-learning guide to identifying diagnostic ions in O-glycan analysis.

Analytical and bioanalytical chemistry
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
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
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
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...

Mass Spectrometric and Artificial Intelligence-Based Identification of the Secretome of Plasmodium falciparum Merozoites to Provide Novel Candidates for Vaccine Development Pipeline.

Proteomics. Clinical applications
PURPOSE: Merozoites are the only extracellular form of blood stage parasites, making it a worthwhile target. Multiple invasins that are stored in the merozoite apical organelles, are secreted just prior to invasion, and mediates its interaction with ...

Machine Learning Strategies to Tackle Data Challenges in Mass Spectrometry-Based Proteomics.

Journal of the American Society for Mass Spectrometry
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...

Comparative evaluating laser ionization and iKnife coupled with rapid evaporative ionization mass spectrometry and machine learning for geographical authentication of Larimichthys crocea.

Food chemistry
Larimichthys crocea (LYC) holds significant economic value as a marine fish species. However, inaccuracies in labeling its origin can adversely affect consumer interests. Herein, a laser assisted rapid evaporative ionization mass spectrometry (LA-REI...

Probing nitro(so) and chloro byproducts and their precursors in natural organic matter during UV/NHCl treatment by FT-ICR MS with machine learning insights.

Water research
The UV/monochloramine (UV/NHCl) process, while efficiently eliminating micropollutants, produces toxic byproducts. This study utilized Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) to investigate molecular-level changes in n...

Pioneering noninvasive colorectal cancer detection with an AI-enhanced breath volatilomics platform.

Theranostics
The sensitivity and specificity of current breath biomarkers are often inadequate for effective cancer screening, particularly in colorectal cancer (CRC). While a few exhaled biomarkers in CRC exhibit high specificity, they lack the requisite sensit...

In vitro metabolic studies and machine learning analysis of mass spectrometry data: A dual strategy for differentiating alpha-pyrrolidinohexiophenone (α-PHP) and alpha-pyrrolidinoisohexanophenone (α-PiHP) in urine analysis.

Forensic science international
Synthetic cathinones are some of the most prevalent new psychoactive substances (NPSs) globally, with alpha-pyrrolidinoisohexanophenone (α-PiHP) being particularly noted for its widespread use in the United States, Europe, and Taiwan. However, the an...