ASpin-NMR data reporting tool

Francesco Sinopoli, A. Sinopoli
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引用次数: 2

Abstract

Nuclear Magnetic Resonance spectroscopy, commonly referred as NMR spectroscopy, is a widely used technique for determining the structure of organic compounds and metallorganic complexes. The NMR characterization process can be done automatically by specific tools integrated into the main NMR dedicated software, however it is commonly subjected to user’s interpretation therefore it still remains a manual process. In relationship with the number of signals to interpret and the complexity of the spectrum, the user usually spends between ten minutes and one hour to manually generate an NMR report, which can be clearly affected by typos or format mismatches. Here we report an Excel sheet-based NMR data reporting tool which, thanks to ad hoc macros, generates as output a formatted NMR report, ready to be directly pasted into any manuscript. ASpin tool leaves to the users the full possibility to interpret the spectrum in this way they can gain more experience in the interpretation process, without giving up the time saving.
ASpin-NMR数据报告工具
核磁共振波谱学,通常称为核磁共振波谱学,是一种广泛应用于确定有机化合物和金属有机配合物结构的技术。核磁共振表征过程可以通过集成到主要核磁共振专用软件中的特定工具自动完成,但是它通常受到用户的解释,因此它仍然是一个手动过程。由于需要解释的信号数量和光谱的复杂性,用户通常需要花费10分钟到1小时的时间来手动生成一份NMR报告,这显然会受到打字错误或格式不匹配的影响。在这里,我们报告一个基于Excel表格的核磁共振数据报告工具,由于特别的宏,生成一个格式化的核磁共振报告作为输出,准备直接粘贴到任何手稿。ASpin工具给用户留下了充分的解释频谱的可能性,这样他们可以在解释过程中获得更多的经验,而不放弃节省时间。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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