AIMC Topic: Chromatography, Liquid
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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...
Machine Learning-Based Retention Time Prediction Tool for Routine LC-MS Data Analysis.
Journal of chemical information and modeling
Jul 16, 2025
Accurate retention time () prediction models can significantly improve liquid chromatography-mass spectrometry (LC-MS) data analysis widely used in chemical synthesis. As hundreds of thousands of syntheses are performed annually at Enamine, a large a...
Measurement and prediction of small molecule retention by Gram-negative bacteria based on a large-scale LC/MS screen.
Scientific reports
Jul 14, 2025
The challenge of assessing intracellular accumulation represents a major hurdle to the discovery of new antibiotics with Gram-negative activity. To address this, a high-throughput assay was developed to measure compound uptake and retention in Escher...
MAMSI: Integration of Multiassay Liquid Chromatography-Mass Spectrometry Metabolomics Data Using Multiview Machine Learning.
Analytical chemistry
Jul 10, 2025
Liquid chromatography-mass spectrometry (LC-MS) is a commonly used analytical technique in untargeted metabolomics. However, the diverse chemical and physical properties of metabolites often require the use of several different analytical assays for ...
Enrichment of extracellular vesicles using Mag-Net for the analysis of the plasma proteome.
Nature communications
Jul 1, 2025
Extracellular vesicles (EVs) in plasma are composed of exosomes, microvesicles, and apoptotic bodies. We report a plasma EV enrichment strategy using magnetic beads called Mag-Net. Proteomic interrogation of this plasma EV fraction enables the detect...
Robust Multiclass Feature Selection for the Authentication of Honey Botanical Origin via Nontargeted LC-MS Analysis.
Analytical chemistry
Jun 11, 2025
Honey is one of the most frequently frauded foods due to the high market price of certain kinds of monofloral honey. Traditional authentication methods involving pollen or targeted analysis have limitations that can be manipulated by fraudsters. Nont...
Screening of bioactive compounds and deep learning-driven quality control of Angong Niuhuang pills.
Journal of ethnopharmacology
Jun 7, 2025
ETHNOPHARMACOLOGICAL RELEVANCE: Angong Niuhuang Pills (AGNHP), a famous Chinese medicine compound preparation, is widely used to treat stroke and other brain disorders. However, owing to the complexity of herbal components and diversity of production...
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