International journal of molecular sciences
34502099
Prediction of gas chromatographic retention indices based on compound structure is an important task for analytical chemistry. The predicted retention indices can be used as a reference in a mass spectrometry library search despite the fact that thei...
Mobility is a key feature affecting the environmental fate, which is of particular importance in the case of persistent organic pollutants (POPs) and emerging pollutants (EPs). In this study, the global mobility classification artificial neural netwo...
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...
Annual International Conference of the IEEE Engineering in Medicine and Biology Society. IEEE Engineering in Medicine and Biology Society. Annual International Conference
38082708
The clinical significance of volatile organic compounds (VOC) in detecting diseases has been established over the past decades. Gas chromatography (GC) devices enable the measurement of these VOCs. Chromatographic peak alignment is one of the importa...
In recent years, comprehensive two-dimensional gas chromatography (GC × GC) has been gradually gaining prominence as a preferred method for the analysis of complex samples due to its higher peak capacity and resolution power compared to conventional ...
Retention prediction through Artificial intelligence (AI)-based techniques has gained exponential growth due to their abilities to process complex sets of data and ease the crucial task of identification and separation of compounds in most employed c...
Thirty two commercially available standards were used to determine chromatographic retention indices for three different stationary phases (non-polar, polar and mid-polar) commonly used in gas chromatography. The selected compounds were nitrogen-cont...
Preventing lifestyle-related diseases requires understanding and managing the intake of total fats and specific types of fatty acids, especially trans fatty acids. There are several methods for measuring fat intake, each with its own strengths and li...
The application of AI to analytical and separative sciences is a recent challenge that offers new perspectives in terms of data prediction. In this work, we report an AI-based software, named Chrompredict 1.0, which based on chromatographic data of a...
This article introduces a novel approach to detecting honey adulteration by combining ultra-fast gas chromatography (UF-GC) with advanced machine learning techniques. Machine learning models, particularly support vector regression (SVR) and least abs...