AIMC Topic: Tandem Mass Spectrometry
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LC-MS/MS metabolomics unravels the resistant phenotype of carbapenemase-producing Enterobacterales.
Metabolomics : Official journal of the Metabolomic Society
Aug 12, 2025
INTRODUCTION: The degree of antimicrobial resistance demonstrated by carbapenemase-producing Enterobacterales (CPE) represents a growing public health challenge. Conventional methods for detecting CPE involve culture-based techniques with lengthy inc...
Computationally unmasking each fatty acyl C=C position in complex lipids by routine LC-MS/MS lipidomics.
Nature communications
Aug 11, 2025
Identifying carbon-carbon double bond (C=C) positions in complex lipids is essential for elucidating physiological and pathological processes. Currently, this is impossible in high-throughput analyses of native lipids without specialized instrumentat...
A hybrid supervised and unsupervised machine learning approach for identifying nucleoside drugs using nanopore readouts.
Nanoscale
Jul 31, 2025
Nucleoside drugs, mimics of natural nucleosides, have become cornerstone treatments in clinical approaches to combat cancer and viral infections. The analysis of nucleoside drugs is commonly performed using liquid chromatography-tandem mass spectrome...
Evaluation of the False Discovery Rate in Library-Free Search by DIA-NN Using Human Proteome.
Journal of proteome research
Jul 18, 2025
Recently, deep-learning-based spectral libraries have gained increasing attention. Several data-independent acquisition (DIA) software tools have integrated this feature, known as a library-free search, thereby making DIA analysis more accessible. H...
Distribution patterns of N6-methyladenine in the rye genome.
Scientific reports
Jul 18, 2025
N6-methyladenine (6 mA) has emerged as a potential epigenetic marker in eukaryotic genomes, yet its precise distribution patterns and biological functions in plant genomes are still not fully understood. In this study, we investigated the occurrence,...
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...
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