NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers
NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers
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DOI：
10.1007/s11306-012-0490-9
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发表时间：
2013-06-01
期刊：
影响因子：
3.6
通讯作者：
Markley, John L.
中科院分区：
文献类型：
--
作者：
Clos, Lawrence J., II;Jofre, M. Fransisca;Markley, John L.
为了便于高通量获取大量样品的核磁共振(核磁共振)实验数据，我们开发了一种简单、直接的自动化方法，该方法利用了Bruker BioSpin核磁共振光谱仪硬件和软件的最新进展。考虑到非核磁共振专家收集高质量光谱的艰巨挑战，我们的目标是增加用户可访问性，提供定制功能，并提高结果数据的一致性和可靠性。这种名为NMRbot的方法被编码在一组用可在Bruker BioSpin TOPSPIN(TM)软件中访问的Python语言编写的脚本中。NMRbot改进了自动数据采集，并提供了用于动态优化实验参数的新工具。这一自动化程序已在麦迪逊国家磁共振设施的四台Bruker BioSpin核磁共振光谱仪上成功地用于代谢组学、小分子文库分析和蛋白质配基滴定的研究。研究人员报告说，设置容易、频谱质量提高、方便的定制和总体时间节省都带来了好处。
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 (TM) 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.