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Analytical Chemistry

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Theoretical and Computational Chemistry

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David S. Wishart

3 results in Authors: David S. Wishart

Analytical Chemistry

An in silico infrared spectral library of molecular ions for metabolite identification

Kas J. Houthuijs, Giel Berden, Udo F. H. Engelke, Vasuk Gautam, David S. Wishart, Ron A. Wevers, Jonathan Martens, Jos Oomens

Version 1 posted 09 March 2023

288

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Analytical Chemistry

A Deep Generative Model Enables Automated Structure Elucidation of Novel Psychoactive Substances

Michael Skinnider, Fei Wang, Daniel Pasin, Russell Greiner, Leonard Foster, Petur Dalsgaard, David S. Wishart

Version 1 posted 24 May 2021

3,600

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Theoretical and Computational Chemistry

Deep Generative Models Enable Navigation in Sparsely Populated Chemical Space

Michael A. Skinnider, R. Greg Stacey, David S. Wishart, Leonard J. Foster

Version 1 posted 27 January 2021

1,508

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3

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