NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers

To facilitate the high-throughput acquisition of nuclear magnetic resonance (NMR) experimental data on large sets of samples, we have developed a simple and straightforward automated methodology that capitalizes on recent advances in Bruker BioSpin NMR spectrometer hardware and software. Given the d...

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Bibliographic Details
Published in:Metabolomics Vol. 9; no. 3; pp. 558 - 563
Main Authors: Clos, Lawrence J., Jofre, M. Fransisca, Ellinger, James J., Westler, William M., Markley, John L.
Format: Journal Article
Language:English
Published: Boston Springer US 01.06.2013
Springer Nature B.V
Subjects:
Biochemistry
Biomedical and Life Sciences
Biomedicine
Cell Biology
Developmental Biology
Life Sciences
Molecular Medicine
Software/Database
Software/Database Article
Compound screening
Data collection
Metabolomics
Automation
NMR spectroscopy
Python scripting
ISSN:1573-3882, 1573-3890
Online Access:Get full text
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Summary:To facilitate the high-throughput acquisition of nuclear magnetic resonance (NMR) experimental data on large sets of samples, we have developed a simple and straightforward automated methodology that capitalizes on recent advances in Bruker BioSpin NMR spectrometer hardware and software. Given the daunting challenge for non-NMR experts to collect quality spectra, our goal was to increase user accessibility, provide customized functionality, and improve the consistency and reliability of resultant data. This methodology, NMRbot, is encoded in a set of scripts written in the Python programming language accessible within the Bruker BioSpin TopSpin ™ software. NMRbot improves automated data acquisition and offers novel tools for use in optimizing experimental parameters on the fly. This automated procedure has been successfully implemented for investigations in metabolomics, small-molecule library profiling, and protein–ligand titrations on four Bruker BioSpin NMR spectrometers at the National Magnetic Resonance Facility at Madison. The investigators reported benefits from ease of setup, improved spectral quality, convenient customizations, and overall time savings.
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ISSN:1573-3882
1573-3890
DOI:10.1007/s11306-012-0490-9