Prediction of collision cross section and retention time for broad scope screening in gradient reversed-phase liquid chromatography-ion mobility-high resolution accurate mass spectrometry

Journal of Chromatography. a
Christian Brinch MollerupLeon P Barron

Abstract

Exact mass, retention time (RT), and collision cross section (CCS) are used as identification parameters in liquid chromatography coupled to ion mobility high resolution accurate mass spectrometry (LC-IM-HRMS). Targeted screening analyses are now more flexible and can be expanded for suspect and non-targeted screening. These allow for tentative identification of new compounds, and in-silico predicted reference values are used for improving confidence and filtering false-positive identifications. In this work, predictions of both RT and CCS values are performed with machine learning using artificial neural networks (ANNs). Prediction was based on molecular descriptors, 827 RTs, and 357 CCS values from pharmaceuticals, drugs of abuse, and their metabolites. ANN models for the prediction of RT or CCS separately were examined, and the potential to predict both from a single model was investigated for the first time. The optimized combined RT-CCS model was a four-layered multi-layer perceptron ANN, and the 95th prediction error percentiles were within 2 min RT error and 5% relative CCS error for the external validation set (n = 36) and the full RT-CCS dataset (n = 357). 88.6% (n = 733) of predicted RTs were within 2 min error for th...Continue Reading

Citations

Jun 26, 2020·The Analyst·M T Soper-HopperF M Fernández
Nov 29, 2020·Analytical and Bioanalytical Chemistry·Hans H Maurer
Jan 12, 2021·Analytical Methods : Advancing Methods and Applications·Alexandra K RichardsonLeon P Barron
Jan 26, 2021·Mass Spectrometry Reviews·Aurélie DelvauxSandra Alves
Feb 10, 2021·Journal of Pharmaceutical and Biomedical Analysis·Marie MardalPetur Weihe Dalsgaard
Mar 20, 2021·Analytica Chimica Acta·Dylan H Ross, Libin Xu
Apr 13, 2021·Journal of Chromatography. a·Sergey OsipenkoYury Kostyukevich
Apr 30, 2021·Analytical Methods : Advancing Methods and Applications·B González-GayaO Zuloaga
May 13, 2021·Chemical Reviews·Ricardo M BorgesRyan S Renslow
Apr 2, 2019·Analytical Chemistry·Pier-Luc PlanteJacques Corbeil

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