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New machine learning model for predicting infrared spectra of ions
27 March 2025
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I am a PhD candidate in the Molecular Structure and Dynamics research group. My research involves the structural characterisation of (plant) metabolites using mass spectrometry, infrared ion spectroscopy and quantum chemical calculations.
| Label | Content |
|---|---|
| Research groups | Molecular Structure and Dynamics |
My publications
Investigation of the Collision-Induced Dissociation Mechanism of Protonated N,N,N′,N′-Tetraoctyldiglycolamide With Infrared Ion Spectroscopy
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Multi-modal structure characterization of synthetic batch impurities with liquid chromatography coupled to infrared ion spectroscopy
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Infrared Ion Spectroscopy-Based Identification of a Trace Impurity in Organic Light-Emitting Diode Materials Without Fully Matched Reference Standards
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Rapid On-Site NIR Spectroscopic Characterization of CWA Liquids Using a Novel 3D-Printed Glass Cell
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Development of a Robust Platform for Infrared Ion Spectroscopy: A New Addition to the Analytical Toolkit for Enhanced Metabolite Structure Elucidation
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A Machine-Learned “Chemical Intuition” to Overcome Spectroscopic Data Scarcity
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