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NMR Data Quality

News from Oct 20, 2014

Foreword

At the general meeting on the occasion of the 36th session of the GDCh discussion group "Magnetic Resonance Spectroscopy" (2014-09-30 in Berlin-Buch) it has been criticized that even journals with high impact factor (eg Angew. Chemie) accept publications with unallocated 13C-NMR peak lists.

However, 13C-NMR peak lists are not "modern melting points", but they contain relevant structural information. In assigning the 13C signals to molecular positions, 2D NMR experiments can help (HSQC or HMQC), on the other hand a "spectrum prediction" that can be accessed by different programs. In particular, ChemDraw should be mentioned (or BioChemDraw) and MestreNova; for both programs, our institute has a campus license.

Even more attractive in this context might be Spartan'14 of Wavefunction, Inc., since quantum chemical calculations are used and therefore even stereochemical assignments can be made.

It would be desirable to upload assigned 13C-NMR spectra to the NMRShiftDB2 database. It should be recalled that such a procedure is common practice in crystal structure analysis (CSD).

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