Liquid chromatography is a core component of almost all mass spectrometric analyses of (bio)molecules. Because of the high-throughput nature of mass spectrometric analyses, the interpretation of these chromatographic data increasingly relies on informatics solutions that attempt to predict an analyte's retention time. The key components of such predictive algorithms are the features these are supplies with, and the actual machine learning algorithm used to fit the model parameters. Therefore, we have evaluated the performance of seven machine learning algorithms on 36 distinct metabolomics data sets, using two distinct feature sets. Interestingly, the results show that no single learning algorithm performs optimally for all data sets, with ...
In shotgun proteomics, the liquid chromatography step is used to separate peptides in order to analy...
Database-driven suspect screening has proven to be a useful tool to detect new psychoactive substanc...
Identification of lipids in nontargeted lipidomics based on liquid-chromatography coupled to mass sp...
Liquid chromatography is a core component of almost all mass spectrometric analyses of (bio)molecule...
Liquid chromatography is a core component of almost all mass spectrometric analyses of (bio)molecul...
In gas chromatography–mass spectrometry-based untargeted metabolomics, metabolites are identified by...
Accurate prediction of liquid chromatographic retention times from small-molecule structures is usef...
For the first time, the performance of a generalised artificial neural network (ANN) approach for th...
Liquid Chromatography-Mass Spectrometry (LC/MS) instruments are widely used in Metabolomics. To anal...
The application of predicted LC retention time to support metabolite identification was evaluated fo...
The structural elucidation of small molecules remains a bottleneck in untargeted metabolomics and he...
Data associated with publication on A Comparison of Three Liquid Chromatography (LC) Retention Time ...
Identification of small molecules by liquid chromatography-mass spectrometry (LC-MS) can be greatly ...
Treball Final del Màster Universitari en Tècniques Cromatogràfiques Aplicades (Pla de 2013). Codi: S...
Motivation Identification of small molecules in a biological sample remains a major bottleneck in mo...
In shotgun proteomics, the liquid chromatography step is used to separate peptides in order to analy...
Database-driven suspect screening has proven to be a useful tool to detect new psychoactive substanc...
Identification of lipids in nontargeted lipidomics based on liquid-chromatography coupled to mass sp...
Liquid chromatography is a core component of almost all mass spectrometric analyses of (bio)molecule...
Liquid chromatography is a core component of almost all mass spectrometric analyses of (bio)molecul...
In gas chromatography–mass spectrometry-based untargeted metabolomics, metabolites are identified by...
Accurate prediction of liquid chromatographic retention times from small-molecule structures is usef...
For the first time, the performance of a generalised artificial neural network (ANN) approach for th...
Liquid Chromatography-Mass Spectrometry (LC/MS) instruments are widely used in Metabolomics. To anal...
The application of predicted LC retention time to support metabolite identification was evaluated fo...
The structural elucidation of small molecules remains a bottleneck in untargeted metabolomics and he...
Data associated with publication on A Comparison of Three Liquid Chromatography (LC) Retention Time ...
Identification of small molecules by liquid chromatography-mass spectrometry (LC-MS) can be greatly ...
Treball Final del Màster Universitari en Tècniques Cromatogràfiques Aplicades (Pla de 2013). Codi: S...
Motivation Identification of small molecules in a biological sample remains a major bottleneck in mo...
In shotgun proteomics, the liquid chromatography step is used to separate peptides in order to analy...
Database-driven suspect screening has proven to be a useful tool to detect new psychoactive substanc...
Identification of lipids in nontargeted lipidomics based on liquid-chromatography coupled to mass sp...