We describe a freely available web server called Retention Index Predictor (RIpred) (https://ripred.ca) that rapidly and accurately predicts Gas Chromatographic Kováts Retention Indices (RI) using SMILES strings as chemical structure input. RIpred pe...
Feature extraction is the most fundamental step when analyzing liquid chromatography-mass spectrometry (LC-MS) datasets. However, traditional methods require optimal parameter selections and re-optimization for different datasets, thus hindering effi...
High throughput screening methods have driven a paradigm shift in biopharmaceutical development by reducing the costs of good manufactured (COGM) and accelerate the launch to market of novel drug products. Scale-down cell culture systems such as shak...
Modern gas chromatography-mass spectrometry (GC-MS) is the workhorse for the high-throughput profiling of volatile compounds in complex samples. It can produce a considerable amount of two-dimensional data, and automatic methods are required to disti...
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...
The design and optimization of chromatographic processes is essential for enabling efficient separations. To this end, hyperbolic partial differential equations (PDEs) along with nonlinear adsorption isotherms must be solved using computationally exp...
Although commercially available software provides options for automatic peak detection, visual inspection and manual corrections are often needed. Peak detection algorithms commonly employed require carefully written rules and thresholds to increase ...
Retention time prediction in high-performance liquid chromatography (HPLC) is the subject of many studies since it can improve the identification of unknown molecules in untargeted profiling using HPLC coupled with high-resolution mass spectrometry. ...
Screening of physicochemical properties should be considered one of the essential steps in the drug discovery pipeline. Among the available methods, biomimetic chromatography with an immobilized artificial membrane is a powerful tool for simulating i...