The combination of retention time (RT), accurate mass and tandem mass spectra can improve the structural annotation in untargeted metabolomics. However, the incorporation of RT for metabolite identification has received less attention because of the ...
The biopharmaceutical industries are continuously faced with the pressure to reduce the development costs and accelerate development time scales. The traditional approach of heuristic-based or platform process-based optimization is soon getting obsol...
Optimal control of a simulated moving bed (SMB) process is challenging because the system dynamics is represented as nonlinear partial differential-algebraic equations combined with discrete events. In addition, product purity constraints are active ...
Small molecule retention time prediction is a sophisticated task because of the wide variety of separation techniques resulting in fragmented data available for training machine learning models. Predictions are typically made with traditional machine...
The Kováts retention index is a dimensionless quantity that characterizes the rate at which a compound is processed through a gas chromatography column. This quantity is independent of many experimental variables and, as such, is considered a near-un...
A hydrophilic interaction (HILIC) ultra-high performance liquid chromatography (UHPLC) with triple quadrupole tandem mass spectrometry (MS/MS) method was developed and validated for the quantification of 21 free amino acids (AAs). Compared to publish...
Gas chromatography-mass spectrometry (GC-MS) is one of the major platforms for analyzing volatile compounds in complex samples. However, automatic and accurate extraction of qualitative and quantitative information is still challenging when analyzing...
Lateral flow immunoassay (LFIA) is one of the most common methods in point-of-care testing, which is widely applied in some conditions for various applications. Image segmentation is an increasingly popular experimental paradigm to efficiently test t...
Untargeted steroid identification represents a great analytical challenge even when using sophisticated technology such as two-dimensional gas chromatography coupled to high resolution mass spectrometry (GC × GCHRMS) due to the chemical similarity of...
In this work, the use of design of experiments and posterior data modelling by artificial neural network (ANN) and least squares (LS) is presented as a suitable analytical tool for the performance optimization of a tandem mass spectrometric detector ...