Patiny Luc, Zasso Michaël, Kostro Daniel, Bernal Andrés, Castillo Andrés M, Bolaños Alejandro, Asencio Miguel A, Pellet Norman, Todd Matthew, Schloerer Nils, Kuhn Stefan, Holmes Elaine, Javor Sacha, Wist Julien
Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne, CH-1015, Switzerland.
Institut de Police Scientifique, Ecole des Sciences Criminelles, University of Lausanne, Lausanne, CH-1015, Switzerland.
Magn Reson Chem. 2018 Jun;56(6):520-528. doi: 10.1002/mrc.4669. Epub 2017 Nov 3.
NMR is a mature technique that is well established and adopted in a wide range of research facilities from laboratories to hospitals. This accounts for large amounts of valuable experimental data that may be readily exported into a standard and open format. Yet the publication of these data faces an important issue: Raw data are not made available; instead, the information is slimed down into a string of characters (the list of peaks). Although historical limitations of technology explain this practice, it is not acceptable in the era of Internet. The idea of modernizing the strategy for sharing NMR data is not new, and some repositories exist, but sharing raw data is still not an established practice. Here, we present a powerful toolbox built on recent technologies that runs inside the browser and provides a means to store, share, analyse, and interact with original NMR data. Stored spectra can be streamlined into the publication pipeline, to improve the revision process for instance. The set of tools is still basic but is intended to be extended. The project is open source under the Massachusetts Institute of Technology (MIT) licence.
核磁共振（NMR）是一项成熟的技术，在从实验室到医院的广泛研究机构中已得到充分确立和应用。这产生了大量有价值的实验数据，这些数据可以轻松导出为标准的开放格式。然而，这些数据的发布面临一个重要问题：原始数据无法获取；相反，信息被简化为一串字符（峰列表）。尽管技术的历史局限性解释了这种做法，但在互联网时代这是不可接受的。使NMR数据共享策略现代化的想法并不新鲜，并且存在一些存储库，但共享原始数据仍然不是一种既定做法。在这里，我们展示了一个基于最新技术构建的强大工具箱，它在浏览器中运行，并提供了一种存储、共享、分析原始NMR数据以及与之交互的方法。存储的光谱可以整合到出版流程中，例如改进修订过程。这套工具仍然很基础，但旨在进行扩展。该项目在麻省理工学院（MIT）许可下是开源的。
