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Chromatography, Liquid

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Prediction of Anti-rheumatoid Arthritis Natural Products of Xanthocerais Lignum Based on LC-MS and Artificial Intelligence.

Combinatorial chemistry & high throughput screening
AIMS: Employing the technique of liquid chromatography-mass spectrometry (LCMS) in conjunction with artificial intelligence (AI) technology to predict and screen for antirheumatoid arthritis (RA) active compounds in Xanthocerais lignum.

Deep learning framework for peak detection at the intact level of therapeutic proteins.

Journal of separation science
While automated peak detection functionalities are available in commercially accessible software, achieving optimal true positive rates frequently necessitates visual inspection and manual adjustments. In the initial phase of this study, hetero-varia...

RT-Transformer: retention time prediction for metabolite annotation to assist in metabolite identification.

Bioinformatics (Oxford, England)
MOTIVATION: Liquid chromatography retention times prediction can assist in metabolite identification, which is a critical task and challenge in nontargeted metabolomics. However, different chromatographic conditions may result in different retention ...

Deep Learning-Assisted Analysis of Immunopeptidomics Data.

Methods in molecular biology (Clifton, N.J.)
Liquid chromatography-coupled mass spectrometry (LC-MS/MS) is the primary method to obtain direct evidence for the presentation of disease- or patient-specific human leukocyte antigen (HLA). However, compared to the analysis of tryptic peptides in pr...

UPLC-MS/MS Method for Detection of Etomidate and Its Metabolite Etomidate Acid Quantity in Blood.

Fa yi xue za zhi
OBJECTIVES: To establish a method for the simultaneous quantitative analysis of etomidate and its metabolite etomidate acid in blood, and to discuss its application value in actual cases.

3D-MSNet: a point cloud-based deep learning model for untargeted feature detection and quantification in profile LC-HRMS data.

Bioinformatics (Oxford, England)
MOTIVATION: Liquid chromatography coupled with high-resolution mass spectrometry is widely used in composition profiling in untargeted metabolomics research. While retaining complete sample information, mass spectrometry (MS) data naturally have the ...

Deep learning-based pseudo-mass spectrometry imaging analysis for precision medicine.

Briefings in bioinformatics
Liquid chromatography-mass spectrometry (LC-MS)-based untargeted metabolomics provides systematic profiling of metabolic. Yet, its applications in precision medicine (disease diagnosis) have been limited by several challenges, including metabolite id...

Prediction and collection of protein-metabolite interactions.

Briefings in bioinformatics
Interactions between proteins and small molecule metabolites play vital roles in regulating protein functions and controlling various cellular processes. The activities of metabolic enzymes, transcription factors, transporters and membrane receptors ...

[Preparation and application of urushiol methacrylate-bonded silica liquid chromatographic stationary phase].

Se pu = Chinese journal of chromatography
A novel stationary phase for high performance liquid chromatography was prepared using urushiol methacrylate as the chromatographic ligand. The mixed urushiol methacrylate was prepared using urushiol and methacryloyl chloride via a substitution react...

A Community-Based Study Identifying Metabolic Biomarkers of Mild Cognitive Impairment and Alzheimer's Disease Using Artificial Intelligence and Machine Learning.

Journal of Alzheimer's disease : JAD
BACKGROUND: Currently, there is no objective, clinically available tool for the accurate diagnosis of Alzheimer's disease (AD). There is a pressing need for a novel, minimally invasive, cost friendly, and easily accessible tool to diagnose AD, assess...