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NMR tools


  • NMRshiftDB2 (inhouse, NMR facility Cologne), NMRshiftDB2 (www database, 40.000 structures, University of Cologne)

  • NMR Predict (free tool for similarity search of predicted 13C NMR spectra of Pubchem data, developed by W. Robien, Universität Wien)

  • NMR Solvents (properties, purification etc., from the Bauer Group, Universität Erlangen)

  • Robot Referee (Gives a report about the quality of a 13C assignment. It is also used when you submit a spectrum to nmrshiftdb2. From the Robien Group, Universität Wien)

  • SDBS database (free database for organic molecules. NMR spectra of 15.000 structures. AIST, Japan)


  • Two useful papers on trace impurities in NMR solvents:

(1) G.R. Fulmer, A.J.M. Miller, N.H. Sherden, H.E. Gottlieb, A. Nudelman, B.M. Stoltz, J.E. Bercaw, K.I. Goldberg, NMR Chemical Shifts of Trace Impurities: Common Laboratory Solvents, Organics, and Gases in Deuterated Solvents Relevant to the Organometallic Chemist, Organometallics 2010, 29, 2176-2179.

(2) H.E. Gottlieb, V.  Kotlyar, A. Nudelman, NMR Chemical Shifts of Common Laboratory Solvents as Trace Impurities, The Journal of Organic Chemistry 1997, 62, 7512-7515.

  • WebCSEARCH (free tool for 13C NMR spectra Pubchem search, developed by  W. Robien, Universität Wien)