AIMC Topic: Chromatography, Liquid

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Coupling of Trastuzumab chromatographic profiling with machine learning tools: A complementary approach for biosimilarity and stability assessment.

Journal of chromatography. B, Analytical technologies in the biomedical and life sciences
Biosimilar products present a growing opportunity to improve the global healthcare systems. The amount of accepted variability during the comparative assessments of biosimilar products introduces a significant challenge for both the biosimilar develo...

A fatal case involved in pyrethroid insecticide ingestion: quantification of tetramethrin and resmethrin in body fluids of a deceased by LC-MS/MS.

Forensic toxicology
PURPOSE: The quantification of parent molecules of pyrethroids tetramethrin and resmethrin in human specimens by a mass spectrometry (MS) technique has not been reported yet. A woman in her 60s was found dead in a wasteland. At the scene, an empty be...

Polydopamine and silica nanoparticles magnetic solid phase extraction coupled with liquid chromatography-tandem mass spectrometry to determine phenolic acids and flavonoids in fruit wine.

Journal of food and drug analysis
Magnetic solid phase extraction (MSPE) have been widely applied in a variety of sample preparation techniques. Herein, FeO@pDA as the sorbents for MSPE, were developed for the determination of phenolic acids and flavonoids in fruit wine samples in co...

Retention time prediction in hydrophilic interaction liquid chromatography with graph neural network and transfer learning.

Journal of chromatography. A
The combination of retention time (RT), accurate mass and tandem mass spectra can improve the structural annotation in untargeted metabolomics. However, the incorporation of RT for metabolite identification has received less attention because of the ...

Development of a single retention time prediction model integrating multiple liquid chromatography systems: Application to new psychoactive substances.

Analytica chimica acta
Database-driven suspect screening has proven to be a useful tool to detect new psychoactive substances (NPS) outside the scope of targeted screening; however, the lack of retention times specific to a liquid chromatography (LC) system can result in a...

EVA: Evaluation of Metabolic Feature Fidelity Using a Deep Learning Model Trained With Over 25000 Extracted Ion Chromatograms.

Analytical chemistry
Extracting metabolic features from liquid chromatography-mass spectrometry (LC-MS) data relies on the recognition of extracted ion chromatogram (EIC) peak shapes using peak picking algorithms. Unfortunately, all peak picking algorithms present a sign...

Human and rat microsomal metabolites of N-tert-butoxycarbonylmethamphetamine and its urinary metabolites in rat.

Forensic toxicology
PURPOSE: N-tert-Butoxycarbonylmethamphetamine (BocMA), a masked derivative of methamphetamine (MA), converts into MA under acidic condition and potentially acts as a precursor to MA following ingestion. To investigate the metabolism and excretion of ...

A deep learning based approach for prediction of Chlamydomonas reinhardtii phosphorylation sites.

Scientific reports
Protein phosphorylation, which is one of the most important post-translational modifications (PTMs), is involved in regulating myriad cellular processes. Herein, we present a novel deep learning based approach for organism-specific protein phosphoryl...

Profiling of contemporary beer styles using liquid chromatography quadrupole time-of-flight mass spectrometry, multivariate analysis, and machine learning techniques.

Analytica chimica acta
Although all beer is brewed using the same four classes of ingredients, contemporary beer styles show wide variation in flavor and color, suggesting differences in their chemical profiles. A selection of 32 beers covering five styles (India pale ale,...

Pure Ion Chromatograms Combined with Advanced Machine Learning Methods Improve Accuracy of Discriminant Models in LC-MS-Based Untargeted Metabolomics.

Molecules (Basel, Switzerland)
Untargeted metabolomics based on liquid chromatography coupled with mass spectrometry (LC-MS) can detect thousands of features in samples and produce highly complex datasets. The accurate extraction of meaningful features and the building of discrimi...