NMRShiftDB – compound identification and structure elucidation support through a free community-built web database
作者： Christoph Steinbeck , Stefan Kuhn
DOI: 10.1016/J.PHYTOCHEM.2004.08.027
关键词: NMR spectra database 、 Database 、 Identification (information) 、 Open source license 、 Computer science 、 Structure (mathematical logic) 、 Nmr data 、 Software
摘要: Abstract Compound identification and support for computer-assisted structure elucidation via a free community-built web database organic structures their NMR data is described. The new NMRShiftDB available on http://www.nmrshiftdb.org . As the first database, allows not only open access to but also peer reviewed submission of datasets, enabling natural products community build its repository assigned 1 H 13 C spectra. In addition access, underlying software built solely from under an source license. This collaborating laboratories fully replicate create highly network mirrors. contains about 10,000 spectra, with datasets constantly added. Its functionality includes (sub-) spectra searches as well shift prediction based current material.
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