Imperial College London
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DrLeonBarron

Faculty of Medicine, School of Public Health

Reader in Analytical & Environmental Sciences
 
 
 
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leon.barron

 
 
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Location

 

Norfolk PlaceSt Mary's Campus

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Summary

 

Publications

Citation

BibTex format

@article{Mollerup:2018:10.1016/j.chroma.2018.02.025,
author = {Mollerup, CB and Mardal, M and Dalsgaard, PW and Linnet, K and Barron, LP},
doi = {10.1016/j.chroma.2018.02.025},
journal = {Journal of Chromatography A},
title = {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},
url = {http://dx.doi.org/10.1016/j.chroma.2018.02.025},
year = {2018}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - 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 2minutes 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 2minutes error for the full dataset. Overall, when using 2minutes RT error and 5% relative CCS error, 91.9% (n=328) of compounds were retained, while 99.4% (n=355) were retained when using at least one of these thresholds. This combined prediction approach can therefore be useful for rapid suspect/non-targeted screening involving HRMS, and will support current workflows.
AU  - Mollerup,CB
AU  - Mardal,M
AU  - Dalsgaard,PW
AU  - Linnet,K
AU  - Barron,LP
DO  - 10.1016/j.chroma.2018.02.025
PY  - 2018///
SN  - 0021-9673
TI  - 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
T2  - Journal of Chromatography A
UR  - http://dx.doi.org/10.1016/j.chroma.2018.02.025
ER  -
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