NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometersReport as inadecuate




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Metabolomics

, Volume 9, Issue 3, pp 558–563

First Online: 04 January 2013Received: 31 October 2012Accepted: 11 December 2012DOI: 10.1007-s11306-012-0490-9

Cite this article as: Clos, L.J., Jofre, M.F., Ellinger, J.J. et al. Metabolomics 2013 9: 558. doi:10.1007-s11306-012-0490-9

Abstract

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.

KeywordsNMR spectroscopy Metabolomics Compound screening Automation Data collection Python scripting  Download fulltext PDF



Author: Lawrence J. ClosII - M. Fransisca Jofre - James J. Ellinger - William M. Westler - John L. Markley

Source: https://link.springer.com/







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