Cheminformatics and Computational Metabolomics

Cheminformatics and Computational Metabolomics

Friedrich-Schiller-University, Jena, Germany

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Slides for my about computer-assisted structure elucidation at W4E course in Paris

12 Oct,2018 stein

The slides for my about computer-assisted structure elucidation at W4E course at Institute Pasteur in Paris are at 10.6084/m9.figshare.7200827

Many thanks to the MetaboHub nextwork and ELIXIR France for the invitation.

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Proud members of Microverse Cluster of Excellence
Slides of Steinbeck talk at German Conference on Chemoinformatics (GCC), 13.11.2018

News

  • MAW: the reproducible Metabolome Annotation Workflow for untargeted tandem mass spectrometry
  • Notes on molecular fragmentation and parameter settings for a dissipative particle dynamics study of a C10E4/water mixture with lamellar bilayer formation
  • Open data and algorithms for open science in AI-driven molecular informatics
  • Sherlock—A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data
  • MORTAR: a rich client application for in silico molecule fragmentation

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