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Exploratory multivariate analysis using R Language for method development in liquid chromatography.
Anal Bioanal Chem
January 2025
Department of Medical Biochemistry, Faculty of Medicine in Hradec Králové, Charles University, Šimkova 870, 500 03, Hradec Králové, Czech Republic.
The visual evaluation of data derived from screening and optimization experiments in the development of new analytical methods poses a considerable time investment and introduces the risk of subjectivity. This study presents a novel approach to processing such data, based on factor analysis of mixed data and hierarchical clustering - multivariate techniques implemented in the R programming language. The methodology is demonstrated in the early-stage screening and optimization of the chromatographic separation of 15 structurally diverse drugs that affect the central nervous system, using a custom R Language script.
View Article and Find Full Text PDFInvestigating 3-CMC metabolism: Insights from liver microsomes and postmortem biological matrix.
Forensic Sci Int
January 2025
Laboratoire de Pharmacologie - Toxicologie, CHU de Saint-Etienne, Saint-Etienne, France; INSERM, UMR 1059, Dysfonction Vasculaire et de l'Hémostase, Université de Lyon, Saint-Etienne, France. Electronic address:
3-Chloromethcathinone (3-CMC) is a synthetic cathinone that has been identified as a new psychoactive substance (NPS) by the European Monitoring Centre for Drugs and Drug Addiction. Despite its increasing prevalence in the recreational drug market since 2014, scientific literature on 3-CMC remains limited. This study employed a multi-step approach to investigate 3-CMC metabolism.
View Article and Find Full Text PDFA fast region of interest algorithm for efficient data compression and improved peak detection in high-resolution mass spectrometry.
Anal Bioanal Chem
January 2025
Department of Plant and Environmental Science, University of Copenhagen, Thorvaldsensvej 40, DK-1871, Frederiksberg, Denmark.
Liquid chromatography coupled to high-resolution mass spectrometry (LC-HRMS) is commonly used for identification of compounds in complex samples due to the high chromatographic and mass spectral resolution provided. In subsequent data processing workflows, it is imperative to preserve this resolution to fully exploit the data. "Region of interest" (ROI) algorithms were introduced as a better alternative to equidistant binning for compressing HRMS data because they better preserve the mass spectral resolution.
View Article and Find Full Text PDFPrediction of Proteolysis-Targeting Chimeras Retention Time Using XGBoost Model Incorporated with Chromatographic Conditions.
J Chem Inf Model
January 2025
School of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou 310053, People's Republic of China.
Proteolysis-targeting chimeras (PROTACs) are heterobifunctional molecules that target undruggable proteins, enhance selectivity and prevent target accumulation through catalytic activity. The unique structure of PROTACs presents challenges in structural identification and drug design. Liquid chromatography (LC), combined with mass spectrometry (MS), enhances compound annotation by providing essential retention time (RT) data, especially when MS alone is insufficient.
View Article and Find Full Text PDFA Bifunctional "Two-in-One" Array for Simultaneous Diagnosis of Irritable Bowel Syndrome and Identification of Low-FODMAP Diets.
J Agric Food Chem
January 2025
State Key Laboratory of Natural Medicines, National R&D Center for Chinese Herbal Medicine Processing, School of Engineering, China Pharmaceutical University, Nanjing 210009, China.
Irritable bowel syndrome (IBS) is a globally prevalent functional gastrointestinal disorder frequently misdiagnosed due to overlapping symptoms with other diseases. Currently, there are no rapid and effective diagnostic or therapeutic approaches for IBS. Despite this, low-FODMAP diets (LFDs) have become a major dietary intervention strategy for symptom relief.
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