title: NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers.
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 BioSpinTopSpin™ 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.
authors.affiliation: National Magnetic Resonance Facility at Madison, Department of Biochemistry, University of Wisconsin-Madison, 433 Babcock Drive, Madison, WI 53706 USA.
authors.forename: Lawrence J
authors.initials: LJ
authors.lastname: Clos
authors.forename: M Fransisca
authors.initials: MF
authors.lastname: Jofre
authors.forename: James J
authors.initials: JJ
authors.lastname: Ellinger
authors.forename: William M
authors.initials: WM
authors.lastname: Westler
authors.forename: John L
authors.initials: JL
authors.lastname: Markley
keywords: Automation; Compound screening; Data collection; Metabolomics; NMR spectroscopy; Python scripting