AIMC Topic: Chromatography, High Pressure Liquid
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Using Machine Learning To Predict Partition Coefficient (Log ) and Distribution Coefficient (Log ) with Molecular Descriptors and Liquid Chromatography Retention Time.
Journal of chemical information and modeling
Mar 16, 2023
During preclinical evaluations of drug candidates, several physicochemical (p-chem) properties are measured and employed as metrics to estimate drug efficacy in vivo. Two such p-chem properties are the octanol-water partition coefficient, Log , and d...
Multi-Pesticide Residue Analysis Method Designed for the Robot Experimenters.
Journal of agricultural and food chemistry
Dec 15, 2022
Robots replacing humans as the executioners is crucial work for intelligent multi-pesticide residue analysis to maximize reproducibility and throughput while minimizing the expertise required to perform the entire process. Traditional analysis method...
Liquid chromatography-tandem mass spectrometry (LC-MS/MS) method for determination of free and total dabigatran in human plasma and its application to a pharmacokinetic study.
Drug development and industrial pharmacy
May 4, 2022
A high-performance liquid chromatography-tandem mass spectrometric method for the determination of free and total dabigatran in human plasma has been developed and validated using a stable labeled internal standard (IS) as dabigatran D. The extractio...
Artificial neural networks to model the enantioresolution of structurally unrelated neutral and basic compounds with cellulose tris(3,5-dimethylphenylcarbamate) chiral stationary phase and aqueous-acetonitrile mobile phases.
Journal of chromatography. A
Apr 11, 2022
Artificial neural networks (ANN; feed-forward mode) are used to quantitatively estimate the enantioresolution (Rs) in cellulose tris(3,5-dimethylphenylcarbamate) of chiral molecules from their structural information. To the best of our knowledge, for...
UV-adVISor: Attention-Based Recurrent Neural Networks to Predict UV-Vis Spectra.
Analytical chemistry
Nov 23, 2021
Ultraviolet-visible (UV-Vis) absorption spectra are routinely collected as part of high-performance liquid chromatography (HPLC) analysis systems and can be used to identify chemical reaction products by comparison to the reference spectra. Here, we ...
Development and validation of a sensitive and high throughput UPLC-MS/MS method for determination of paraquat and diquat in human plasma and urine: application to poisoning cases at emergency departments of hospitals.
Forensic toxicology
Nov 12, 2021
PURPOSE: Paraquat and diquat are well-known toxic herbicides, at least responsible for hundreds of fatal poisoning events worldwide. However, the determination of diquat and paraquat in plasma and urine is very challenging because of their high polar...
Rapid and sensitive UHPLC-MS/MS methods for dietary sample analysis of 43 mycotoxins in China total diet study.
Journal of advanced research
Oct 19, 2021
INTRODUCTION: Mycotoxins are toxic metabolites produced by fungi that commonly contaminate foods. As recommended by the World Health Organization, total diet study (TDS) is the most efficient and effective way to estimate the dietary intakes of certa...
Determination of new psychoactive substances and other drugs in postmortem blood and urine by UHPLC-MS/MS: method validation and analysis of forensic samples.
Forensic toxicology
Oct 5, 2021
PURPOSE: This study aimed to validate a modified QuEChERS method followed by ultra-high performance liquid chromatography-tandem mass spectrometry to determine 79 new psychoactive substances (NPS) and other drugs in blood and urine.
Assessment of lemon juice quality and adulteration by ultra-high performance liquid chromatography/triple quadrupole mass spectrometry with interactive and interpretable machine learning.
Journal of food and drug analysis
Jun 15, 2021
A total of 81 lemon juices samples were detected using an optimized UHPLC-QqQ-MS/MS method and colorimetric assays. Concentration of 3 organic acids (ascorbic acid, malic acid and citric acid), 3 saccharides (glucose, fructose and sucrose) and 6 phen...
Retention time prediction using neural networks increases identifications in crosslinking mass spectrometry.
Nature communications
May 28, 2021
Crosslinking mass spectrometry has developed into a robust technique that is increasingly used to investigate the interactomes of organelles and cells. However, the incomplete and noisy information in the mass spectra of crosslinked peptides limits t...
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