Comparing mass, retention time and tandem mass spectra as criteria for the automated screening of small molecules in aqueous environmental samples analyzed by liquid chromatography/quadrupole time-of-flight tandem mass spectrometry.
Kevin S JewellUwe KunkelBjörn EhligFranziska ThronMichael SchlüsenerChristian DietrichArne WickThomas A TernesPublished in: Rapid communications in mass spectrometry : RCM (2020)
The developed automated database screening approach minimizes the proportion of false positives, while still allowing for the screening of hundreds of water samples for hundreds of compounds in a single run.
Keyphrases
- tandem mass spectrometry
- liquid chromatography
- ultra high performance liquid chromatography
- mass spectrometry
- high performance liquid chromatography
- high resolution mass spectrometry
- simultaneous determination
- gas chromatography
- solid phase extraction
- deep learning
- high resolution
- high throughput
- machine learning
- emergency department
- ms ms
- human health
- climate change
- ionic liquid
- drug induced