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Chromatography, Liquid

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Benzoyl Chloride Derivatization Coupled With Liquid Chromatography-Mass Spectrometry for the Simultaneous Quantification of Molnupiravir and Its Metabolite β-d-N-hydroxycytidine in Human Plasma.

Journal of separation science
A sensitive and efficient method for simultaneous quantifying molnupiravir and its active metabolite β-d-N-hydroxycytidine in human plasma was developed by combining chemical derivatization with liquid chromatography-tandem mass spectrometry. Through...

Defining the biomarkers in anti-MRSA fractions of soil Streptomycetes by multivariate analysis.

Antonie van Leeuwenhoek
Methicillin-resistant Staphylococcus aureus (MRSA) is one of the most alarming antibiotic-resistant pathogens causing nosocomial and community-acquired infections. Actinomycetes, particularly Streptomycetes, have historically been a major source of n...

LC-MS/MS-Based Assay for Steroid Profiling in Peripheral and Adrenal Venous Samples for the Subtyping of Primary Aldosteronism.

Journal of clinical hypertension (Greenwich, Conn.)
Given the largely unexplored application of liquid chromatography-tandem mass spectrometry (LC-MS/MS) steroid analysis in primary aldosteronism (PA), we aimed to investigate its diagnostic utility in PA classification and to characterize steroid secr...

IodoFinder: Machine Learning-Guided Recognition of Iodinated Chemicals in Nontargeted LC-MS/MS Analysis.

Environmental science & technology
Iodinated disinfection byproducts (I-DBPs) pose significant health concerns due to their high toxicity. Current approaches to recognize unknown I-DBPs in mass spectrometry (MS) analysis rely on negative ionization mode, in which the characteristic I ...

Reinforcement learning for automated method development in liquid chromatography: insights in the reward scheme and experimental budget selection.

Journal of chromatography. A
Chromatographic problem solving, commonly referred to as method development (MD), is hugely complex, given the many operational parameters that must be optimized and their large effect on the elution times of individual sample compounds. Recently, th...

Application of physics-informed neural networks to predict concentration profiles in gradient liquid chromatography.

Journal of chromatography. A
Chromatography is one of the key methods in the analysis of mixture compositions, in the testing of chemical purity, as well as in the production of highly pure compounds. For this reason, it finds an important place in many industries. Currently, on...

SWAPS: A Modular Deep-Learning Empowered Peptide Identity Propagation Framework Beyond Match-Between-Run.

Journal of proteome research
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...

Machine Learning-based Classification for the Prioritization of Potentially Hazardous Chemicals with Structural Alerts in Nontarget Screening.

Environmental science & technology
Nontarget screening (NTS) with liquid chromatography high-resolution mass spectrometry (LC-HRMS) is commonly used to detect unknown organic micropollutants in the environment. One of the main challenges in NTS is the prioritization of relevant LC-HRM...

Bioanalysis of antihypertensive drugs by LC-MS: a fleeting look at the regulatory guidelines and artificial intelligence.

Bioanalysis
Hypertension is a multifaceted cardiovascular disease, a significant risk factor for stroke, heart attack, heart failure, and renal damage. An essential phase in the drug development process is the exploration of effective bioanalytical approaches to...