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

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  • Giacomo Baccolo
  • Beatriz Quintanilla-Casas
  • Stefania Vichi
  • Dillen Augustijn
  • Bro, Rasmus

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 testing. Using tensor-based modelling in combination with other machine learning tools, we were able to provide a completely automated method for turning GC-MS data into a peak-table that is absent of user-interactions, avoiding user induced differences in the peak tables. The developed tools are integrated into the software package called PARADISe. The results of using the fully automated version of PARADISe are illustrated using experimental GC-MS data. The presented approach still has room for improvement, especially when the data collinearity is broken, such as in the case of peak saturation. The proposed automated approach provides marked improvements over current analysis, including but not limited to the analysis time and reproducibility.

Original languageEnglish
Article number116451
JournalTrAC - Trends in Analytical Chemistry
Volume145
Number of pages8
ISSN0165-9936
DOIs
Publication statusPublished - 2021

Bibliographical note

Funding Information:
B. Quintanilla-Casas thanks the Spanish Ministry of Science, Innovation and Universities predoctoral fellowship ( FPU16/01744 ) and short-term mobility grant for FPU beneficiaries ( EST19/00127 ).

Publisher Copyright:
© 2021 The Authors

    Research areas

  • Automation, Deep learning, GC-MS, PARAFAC2, Untargeted profiling

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