Improved Hardware and Software for Single-Crystal NMR Spectroscopy

Thomas Vosegaard; Eigil Hald; Vagn Langer; Hans J. Skov; Preben Daugård Christensen; Henrik Bildsøe; Hans J. Jakobsen

doi:10.1006/jmre.1998.1551

Improved Hardware and Software for Single-Crystal NMR Spectroscopy

Thomas Vosegaard^*, Eigil Hald, Vagn Langer, Hans J. Skov, Preben Daugård Christensen, Henrik Bildsøe, Hans J. Jakobsen

^*Corresponding author for this work

Department of Chemistry

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review

31 Citations (Scopus)

Abstract

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 home-built 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.

Original language	English
Journal	Journal of Magnetic Resonance
Volume	135
Issue	1
Pages (from-to)	126-132
Number of pages	7
ISSN	1090-7807
DOIs	https://doi.org/10.1006/jmre.1998.1551
Publication status	Published - 1998

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title = "Improved Hardware and Software for Single-Crystal NMR Spectroscopy",

abstract = "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 home-built 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.",

author = "Thomas Vosegaard and Eigil Hald and Vagn Langer and Skov, {Hans J.} and Christensen, {Preben Daug{\aa}rd} and Henrik Bilds{\o}e and Jakobsen, {Hans J.}",

year = "1998",

doi = "10.1006/jmre.1998.1551",

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T1 - Improved Hardware and Software for Single-Crystal NMR Spectroscopy

AU - Vosegaard, Thomas

AU - Hald, Eigil

AU - Langer, Vagn

AU - Skov, Hans J.

AU - Christensen, Preben Daugård

AU - Bildsøe, Henrik

AU - Jakobsen, Hans J.

PY - 1998

Y1 - 1998

N2 - 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 home-built 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.

AB - 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 home-built 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.

U2 - 10.1006/jmre.1998.1551

DO - 10.1006/jmre.1998.1551

M3 - Journal article

C2 - 9799686

AN - SCOPUS:0032209452

SN - 1090-7807

VL - 135

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EP - 132

JO - Journal of Magnetic Resonance

JF - Journal of Magnetic Resonance

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Improved Hardware and Software for Single-Crystal NMR Spectroscopy

Abstract

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