From untargeted chemical profiling to peak tables – A fully automated AI driven approach to untargeted GC-MS

• Published in: TrAC, Trends in analytical chemistry (Regular ed.) Vol. 145; p. 116451
• Main Authors: Baccolo, Giacomo, Quintanilla-Casas, Beatriz, Vichi, Stefania, Augustijn, Dillen, Bro, Rasmus
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.12.2021
• Subjects: Automation; chemical analysis; computer software; Deep learning; GC-MS; PARAFAC2; Untargeted profiling; GC-MS; Deep learning; Automation; Untargeted profiling; PARAFAC2

Gas chromatography – mass spectrometry (GC-MS) is an important tool in contemporary untargeted chemical analysis, where the batch analysis of sample series and subsequent generation of peak tables are still commonly subject to software-uncertainty leading to issues in reproducibility and hypothesis...