Steinbeck Christoph, Kuhn Stefan
Max-Planck-Institute of Chemical Ecology, Hans-Knöll-Str. 8, D-07745 Jena, Germany.
Phytochemistry. 2004 Oct;65(19):2711-7. doi: 10.1016/j.phytochem.2004.08.027.
Compound identification and support for computer-assisted structure elucidation via a free community-built web database for organic structures and their NMR data is described. The new database NMRShiftDB is available on . As the first NMR database, NMRShiftDB allows not only open access to the database but also open and peer reviewed submission of datasets, enabling the natural products community to build its first free repository of assigned 1H and 13C NMR spectra. In addition to the open access, the underlying database software is built solely from free software and is available under an open source license. This allows collaborating laboratories to fully replicate the database and to create a highly available network of NMRShiftDB mirrors. The database contains about 10,000 structures and assigned spectra, with new datasets constantly added. Its functionality includes (sub-) spectra and (sub-) structure searches as well as shift prediction of 13C spectra based on the current database material.
本文描述了通过一个免费的、由社区构建的有机结构及其核磁共振数据的网络数据库进行化合物鉴定和对计算机辅助结构解析的支持。新数据库NMRShiftDB可在[具体网址]获取。作为首个核磁共振数据库，NMRShiftDB不仅允许对数据库进行开放访问，还允许对数据集进行开放且经过同行评审的提交，使天然产物领域能够建立其首个免费的已归属的¹H和¹³C核磁共振谱库。除了开放访问外，底层数据库软件完全由免费软件构建，并根据开源许可提供。这使得合作实验室能够完全复制该数据库，并创建一个高可用性的NMRShiftDB镜像网络。该数据库包含约10,000个结构和已归属的谱图，并且不断有新的数据集添加进来。其功能包括（子）谱图和（子）结构搜索，以及基于当前数据库资料对¹³C谱图进行化学位移预测。
