Improved Hardware and Software for Single-Crystal NMR Spectroscopy

Design of state-of-the-art instrumentation and software for acquisition and analysis of single-crystal NMR spectra is presented. The design involves highly accurate rotation of a goniometer, and the acquisition of all the spectra for each rotation axis is automatically controlled by the host compute...

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Bibliographic Details
Published in:Journal of magnetic resonance (1997) 1998-11, Vol.135 (1), p.126-132
Main Authors: Vosegaard, Thomas, Hald, Eigil, Langer, Vagn, Skov, Hans J., Daugaard, Preben, Bildsøe, Henrik, Jakobsen, Hans J.
Format: Article
Language:English
Subjects:
Computers
Image Processing, Computer-Assisted - instrumentation
Magnetic Resonance Spectroscopy - methods
Software
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Summary:Design of state-of-the-art instrumentation and software for acquisition and analysis of single-crystal NMR spectra is presented. The design involves highly accurate rotation of a goniometer, and the acquisition of all the spectra for each rotation axis is automatically controlled by the host computer of the spectrometer using a homebuilt interface between the computer and the single-crystal probe. Moreover, a software package (ASICS) for fast and routine assignment/analysis of complex single-crystal spectra has been developed. Employing this equipment, the acquisition and complete analysis of single-crystal NMR spectra may be performed in about the same time as required for powder methods (spinning or static). The hardware and software are compared to recent alternative approaches within single-crystal NMR. Finally, it has been observed that single-crystal NMR techniques may provide the desired data for samples where powder methods fail.
ISSN:1090-7807
1096-0856
DOI:10.1006/jmre.1998.1551