Analytical methods : advancing methods and applications
Jun 15, 2023
Artificial intelligence (AI) and machine learning (ML) gained tremendous growth and are rapidly becoming popular in various fields of prediction due to their potential abilities, accuracy, and speed. Machine learning algorithms employ historical data...
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...
IEEE/ACM transactions on computational biology and bioinformatics
Feb 3, 2023
Analyzing mass spectrometry-based proteomics data with deep learning (DL) approaches poses several challenges due to the high dimensionality, low sample size, and high level of noise. Additionally, DL-based workflows are often hindered to be integrat...
Region of interest (ROI) extraction is a fundamental step in analyzing metabolomic datasets acquired by liquid chromatography-mass spectrometry (LC-MS). However, noises and backgrounds in LC-MS data often affect the quality of extracted ROIs. Therefo...
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...
There is a growing need for indexing and harmonizing retention time (tR) data in liquid chromatography derived under different conditions to aid in the identification of compounds in high resolution mass spectrometry (HRMS) based suspect and nontarge...
Sample preparation is a labor-intensive and time-consuming procedure, especially for the bioanalysis of small-volume samples with low-abundant analytes. To minimize losses and dilution, sample preparation should ideally be hyphenated to downstream on...
Mass spectrometry (MS) is widely used for the identification of chemical compounds by matching the experimentally acquired mass spectrum against a database of reference spectra. However, this approach suffers from a limited coverage of the existing d...
Peak detection of untargeted liquid chromatography-high resolution mass spectrometry (LC-HRMS) data is a key step to identify the metabolic status of the drugable chemicals and extracts from functional foods or herbs. Nevertheless, the existing appro...
Journal of agricultural and food chemistry
Jul 20, 2022
The identification of migrates from food contact materials (FCMs) is challenging due to the complex matrices and limited availability of commercial standards. The use of machine-learning-based prediction tools can help in the identification of such c...
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