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List of NMRShiftDB/nmrshiftdb2 Publications

Papers
Presentations
Posters
Other
 

Papers

2016

  • Drug Testing and Analysis 2016: Ulrich Girreser, Peter RÃsner, Andrey Vasilev: Structure elucidation of the designer drug N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(5-fluoropentyl)-3-(4-fluorophenyl)-pyrazole-5-carboxamide and the relevance of predicted 13C NMR shifts - a case study (compares shift predictions inter alia by nmrshiftdb2)

2015

  • Magnetic Resonance in Chemistry 2015: Stefan Kuhn, and Nils E. Schlörer: Facilitating quality control for spectra assignments of small organic molecules: nmrshiftdb2 - a free in-house NMR database with integrated LIMS for academic service laboratories

2014

  • Phytochemistry 2014: Justin T. Fischedick et al., NMR spectroscopic search module for Spektraris, an online resource for plant natural product identification - Taxane diterpenoids from Taxus x media cell suspension cultures as a case study (we share data with this project)

2013

  • Analytical Chemistry 2013/issue 12: Laeticia da Silva et al., High-Resolution Quantitative Metabolome Analysis of Urine by Automated Flow Injection NMR (uses nmrshiftdb2 for metabolite identification).
  • Magnetic Resonance in Chemistry 2013/issue 8: Bertrand Plainchont, Vicente de Paulo Emerenciano, Jean-Marc Nuzillard, Recent advances in the structure elucidation of small organic molecules by the LSD software (uses nmrshiftdb2 data and software for spectrum prediction).

2012

2008

  • BMC Bioinformatics 2008, 9:400: Stefan Kuhn, Björn Eger, Steffen Neuman and Christoph Steinbeck, Building blocks for automated elucidation of metabolites: Machine learning methods for NMR prediction.
  • Journal of Chemical Information and Computer Sciences 2008/issue 3: Blinov, K. A.; Smurnyy, Y. D.; Elyashberg, M. E.; Churanova, T. S.; Kvasha, M.; Steinbeck, C.; Lefebvre, B. A.; Williams, A. J., Performance Validation of Neural Network Based 13C NMR Prediction Using a Publicly Available Data Source.

2005

2004

2003

Presentations

2016

2004

Posters

2012

  • GCC 2011, GDCh Magnetic Resonance Division 2012 (LIMS, education)

2011

  • German Conference on Chemoinformatics
  • EUROMAR

2006

  • German Conference on Chemoinformatics

2005

  • German Conference on Chemoinformatics
  • GDCh Magnetic Resonance Division

2004

  • CIC Workshop
  • BioPerspectives

2003

  • German Conference on Bioinformatics

2002

  • CIC Workshop

Other

2007

2005

2003


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