List of NMRShiftDB/nmrshiftdb2 Publications

Papers

Introducing NMR Spectroscopy Using Guided Inquiry and Partial Structure Templating: J. Chem. Educ. 2019, 96, 5, 912-919
Tutorial for the structure elucidation of small molecules by means of the LSD software: Nuzillard, J-M, Plainchont, B. Tutorial for the structure elucidation of small molecules by means of the LSD software. Magn Reson Chem. 2018; 56: 458-468. https://doi.org/10.1002/mrc.4612

Integrative Approaches for the Identification and Localization of Specialized Metabolites in Tripterygium Roots: B. Markus Lange, Justin T. Fischedick, Malte F. Lange, Narayanan Srividya, Dunja Samec, Brenton C. Poirier, Plant Physiology Jan 2017, 173 (1) 456-469; DOI: 10.1104/pp.15.01593
Characterization of an antimicrobial substance produced by Lactobacillus plantarum NTU 102: Tzu-Hsing Lin, Tzu-Ming Pan, Characterization of an antimicrobial substance produced by Lactobacillus plantarum NTU 102, Journal of Microbiology, Immunology and Infection, 2017, 10.1016/j.jmii.2017.08.003

Drug Testing and Analysis 2016: Ulrich Girreser, Peter Rösner, 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)

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

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)

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).

Nachrichten aus der Chemie 2012/issue 11: Kuhn, S.; Schloerer, N., Strukturaufklärung mit NMR in der Synthesechemie. Nachrichten aus der Chemie, 60/2012, pp. 1106-1107.

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.

Nachrichten aus der Chemie 2005/issue 10: Christoph Steinbeck, Stefan Kuhn, Eine offene NMR-Datenbank.

Phytochemistry Volume 65, Issue 19 , October 2004, Pages 2711-2717: Christoph Steinbeck, Stefan Kuhn, NMRShiftDB - compound identification and structure elucidation support through a free community-built web database.

Journal of Chemical Information and Computer Sciences 2003/issue 6:Christoph Steinbeck, Stefan Krause, Stefan Kuhn, NMRShiftDB - Constructing a Free Chemical Information System with Open-Source Components.