Abstract
The process of designing and implementing NMRShiftDB, an open-source, open-content database for chemical structures and their NMR data based solely on free software is described. NMRShiftDB is available to the community on http://www.nmrshiftdb.org. It allows for open submission and retrieval of data sets by its user community. The software and the content itself is freely distributable, allowing for the establishment of a highly available mirror system of databases in collaborating laboratories.
Highlights
The open-source movement has shown that a software’s quality can be improved by collaboratively developing it in an open manner.[1]
In case this is not available and the server is currently not running Apache, it starts Apache and takes over the IP number of http://www.nmrshiftdb.org. This system is transparent for users. We combined these two clustering systems to enable each of the servers within the Jena subcluster to take over the IP number of http://www.nmrshiftdb.org, as required by the heartbeat system, and to be reachable with the IP known to the international Domain Name System (DNS)
In August 2003 usage was like follows: 101 people registered for NMRShiftDB, registration is only necessary for submitting data
Summary
The open-source movement has shown that a software’s quality can be improved by collaboratively developing it in an open manner.[1]. The database service itself should be replicatable, which is ensured by both the open source character[2] of the underlying software as well as by the open content license[3] under which the content is maintained While this has become common place in the young area of bioinformatics, many chemical databases are still proprietary and so NMRShiftDB is a novelty in the relatively mature world of chemical information systems. NMRShiftDB is a research database for the end-user This includes organic chemists trying to characterize their reaction products or byproducts by NMR and natural product chemists who want to quickly identify a freshly isolated compound, before reaching for more sophisticated structure elucidation methods. Besides the free availability and its ability to grow by contributions from the community, NMRShiftDB shares its functionality with a number of older, nonfree, commercial systems.[8,9,10]
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: Journal of Chemical Information and Computer Sciences
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
