New flexible chromatographic response functions for one-dimensional (DCRF(f)) and two-dimensional chromatography (DCRF(f,2D)) are put forward and tested for estimating the quality index of separation in non-targeted chromatographic analysis of complex samples. These functions, based on already tested functions, have three clear-cut criteria: number of chromatographic peaks, degree of chromatographic separation, and time spent in the analysis. However, unlike the existing functions, they allow an accurate weighing and adjustment of these criteria according to the needs of the analyst. Special attention was given to the time spent in the analysis by introducing a time-saving criterion, which allowed its application in time dependent chromatographic systems. The performance and flexibility of the strategies based on the developed response functions are tested in different chromatographic scenarios and for several application possibilities using simulated chromatograms.
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http://dx.doi.org/10.1016/j.chroma.2012.09.037 | DOI Listing |
J Chromatogr A
December 2024
Analytical Chemistry Group, Van 't Hoff Institute for Molecular Sciences, Science Park 904, the Netherlands; Centre for Analytical Sciences Amsterdam (CASA), Amsterdam, the Netherlands; AI4Science Lab, Informatics Institute, University of Amsterdam, Science Park 904, the Netherlands. Electronic address:
Optimization algorithms play an important role in method development workflows for gradient elution liquid chromatography. Their effectiveness has not been evaluated for chromatographic method development using standardized comparisons across factors such as sample complexity, chromatographic response functions (CRFs), gradient complexity, and application type. This study compares six optimization algorithms - Bayesian optimization (BO), differential evolution (DE), a genetic algorithm (GA), covariance-matrix adaptation evolution strategy (CMA-ES), random search, and grid search - for the development of gradient elution LC methods.
View Article and Find Full Text PDFBiochim Biophys Acta Mol Cell Biol Lipids
January 2025
Department of Nutritional Sciences, Temerty Faculty of Medicine, University of Toronto, Toronto, Canada.
The synthesis of n-3 and n-6 polyunsaturated acids (PUFAs) is associated with physiological functions in mammals, being catalyzed by Δ-5D and Δ-6D desaturases and elongases Elovl-2 and Elovl-5. In this context, we aimed to study the chief kinetic features of PUFA liver anabolism, looking upon (i) the time-dependency for the specific activity of Δ-6D, Δ-5D, Elovl2, Elovl2/5 and Elovl5, using n-3 and n-6 precursors between 0 and 240 min ex vivo in mouse liver.; and (ii) the specific activity-substrate (α-linolenic acid; ALA) concentration responses of Δ-6D in the absence and presence of linoleic acid (LA), arachidonic acid (ARA), eicosapentaenoic acid (EPA) and docosahexaenoic acid (DHA), an enzyme regarded as the rate-limiting step in PUFA anabolism.
View Article and Find Full Text PDFInt J Mol Sci
December 2024
School of Public Health, Capital Medical University, Beijing 100069, China.
Oxysterols, as metabolites of cholesterol, play a key role in cholesterol homeostasis, autophagosome formation, and regulation of immune responses. Disorders in oxysterol metabolism are closely related to the pathogenesis of neurodegenerative diseases. To systematically investigate the profound molecular regulatory mechanisms of neurodegenerative diseases, it is necessary to quantify oxysterols and their metabolites in central and peripheral biospecimens simultaneously and accurately.
View Article and Find Full Text PDFPLoS One
January 2025
College of Architecture and Civil Engineering, Xi'an University of Science and Technology, Xi'an, Shaanxi, P. R. China.
Color, an intuitive element affecting human senses, can adapt to the environment of a space, evoke emotional responses, trigger and accumulate visual experiences, and enhance the effectiveness of color in shaping spatial atmosphere and reinforcing spatial divisions. In the context of rapid urban underground space development, examining the rational application of color in underground parking spaces is crucial for improving guidance, comfort, and aesthetics. This exploration is essential for achieving high-quality development in urban underground parking environments.
View Article and Find Full Text PDFFood Addit Contam Part A Chem Anal Control Expo Risk Assess
January 2025
Jiangyin Food Safety Testing Center, Jiangyin, P. R. China.
Illegal additives such as oxyphenisatine and its esters are prevalent in the slimming food industry, necessitating a robust analytical method for their detection. This study presents a novel UPLC-MS/MS method for the rapid and accurate quantification of total oxyphenisatine levels in fermented green plum, following hydrolysis of its esters. An efficient ultrasonic extraction with a methanol and 0.
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