AIMC Topic: Tandem Mass Spectrometry
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CSU-MS: A Contrastive Learning Framework for Cross-Modal Compound Identification from MS/MS Spectra to Molecular Structures.
Analytical chemistry
Jun 20, 2025
Tandem mass spectrometry (MS/MS) is a cornerstone for compound identification in complex mixtures, but conventional spectral matching approaches face critical limitations due to limited library coverage and matching algorithms. To address this, we pr...
Substrate Specificity of the Organic Cation Transporters MATE1 and MATE2K and Functional Overlap with OCT1 and OCT2.
Journal of medicinal chemistry
Jun 13, 2025
The multidrug and toxin extrusion proteins MATE1 and MATE2K may determine the pharmacokinetics and drug-drug interactions of many drugs. However, their substrate spectrum and synergy with organic cation transporters OCT1 and OCT2 remain incompletely ...
High-Throughput Analysis of Protein Adsorption to a Large Library of Polymers Using Liquid Extraction Surface Analysis-Tandem Mass Spectrometry (LESA-MS/MS).
Analytical chemistry
Jun 10, 2025
Biomaterials play an important role in medicine from contact lenses to joint replacements. High-throughput screening coupled with machine learning has identified synthetic polymers that prevent bacterial biofilm formation, prevent fungal cell attachm...
Bioactive components of Jiedu Sangen decoction against colorectal cancer: A novel and comprehensive research strategy for natural drug development.
Phytomedicine : international journal of phytotherapy and phytopharmacology
Apr 21, 2025
BACKGROUND: Jiedu Sangen Decoction (JSD) is widely used in the treatment of colorectal cancer (CRC) patients in southern China due to its good clinical efficacy, but the effective active ingredients are still unknown.
Deep Learning-Based Prediction of Decoy Spectra for False Discovery Rate Estimation in Spectral Library Searching.
Journal of proteome research
Apr 19, 2025
With the advantage of extensive coverage, predicted spectral libraries are becoming an attractive alternative in proteomic data analysis. As a popular false discovery rate estimation method, target decoy search has been adopted in library search work...
A large-scale multicenter study of reference intervals and clinical potential for homocysteine-folate cycle metabolites in Northern Chinese population.
Clinica chimica acta; international journal of clinical chemistry
Mar 27, 2025
OBJECTIVES: The study was conducted to establish the reference intervals of homocysteine-folate cycle metabolites based on the healthy population from multiple centers in northern China, and determine their clinical significance in the diagnosis of r...
Precise classification of traditional Chinese medicine sources using intelligent fusion of hyperspectral imaging-mass spectrometry data combined with machine learning: A case study of American ginseng.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Mar 17, 2025
The application of artificial intelligence in traditional Chinese medicine (TCM) has become a hot topic in the scientific community. American ginseng (AG), a perennial herb with a rich history, is widely utilized in clinical settings due to its diver...
Bioactivity of Juglans regia kernel extracts optimized using response surface method and artificial neural Network-Genetic algorithm integration.
Scientific reports
Mar 15, 2025
In this study, the biological activities of the extracts obtained under optimum extraction conditions of the kernel part of Juglans regia L. were determined. Two different methods, Response Surface Method (RSM) and Artificial Neural Network-Genetic A...
SWAPS: A Modular Deep-Learning Empowered Peptide Identity Propagation Framework Beyond Match-Between-Run.
Journal of proteome research
Mar 7, 2025
Mass spectrometry (MS)-based proteomics relies heavily on MS/MS (MS2) data, which do not fully exploit the available MS1 information. Traditional peptide identity propagation (PIP) methods, such as match-between-runs (MBR), are limited to similar run...
FIORA: Local neighborhood-based prediction of compound mass spectra from single fragmentation events.
Nature communications
Mar 7, 2025
Non-targeted metabolomics holds great promise for advancing precision medicine and biomarker discovery. However, identifying compounds from tandem mass spectra remains a challenging task due to the incomplete nature of spectral reference libraries. A...
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