From chemistry-request@ccl.net Thu Nov 6 10:19:08 2003 Received: from brown.csi.cam.ac.uk (brown.csi.cam.ac.uk [131.111.8.14]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hA6FIbVc010680 for ; Thu, 6 Nov 2003 10:18:37 -0500 Received: from ucctemp2.ch.cam.ac.uk ([131.111.121.37] helo=uni-koeln.de) by brown.csi.cam.ac.uk with esmtp (Exim 4.20) id 1AHltn-0004AJ-7F for chemistry.-at-.ccl.net; Thu, 06 Nov 2003 15:18:15 +0000 Message-ID: <3FAA663B.6070907.-at-.uni-koeln.de> Date: Thu, 06 Nov 2003 16:18:19 +0100 From: Christoph Steinbeck Reply-To: c.steinbeck.-at-.uni-koeln.de User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.5) Gecko/20031013 Thunderbird/0.3 X-Accept-Language: en-us, en MIME-Version: 1.0 To: "CCL computational chemistry list (E-mail)" Subject: NMRShiftDB: An Open Access, Open Submission NMR database Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit X-Cam-ScannerInfo: http://www.cam.ac.uk/cs/email/scanner/ X-Cam-AntiVirus: No virus found X-Cam-SpamDetails: Not scanned X-Spam-Status: No, hits=-0.1 required=7.0 tests=USER_AGENT_MOZILLA_UA,X_ACCEPT_LANG version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) We are pleased to announce the release of version 1.0 of our open access, open submission, open source NMR database NMRShiftDB. The database lives on http://www.nmrshiftdb.org and can be accessed via a web interface. The software and database content can be downloaded via http://www.sourceforge.net/projects/nmrshiftdb. NMRShiftDB allows for searching for (sub-)spectra, (sub-)structures and other properties (chemical names, measurement conditions, keywords), and last not least 13C spectrum prediction based on the database content. Currently, the database contains about 5300 structures and about 6000 assigned spectra. We very much welcome contributions of datasets or any other type of collaboration. Please note that due to our open content model, there is no danger of seeing your datasets vanish behind any virtual or real walls. The current and future content of NMRShiftDB is and will always be downloadable via the above URL together with the software to make them searchable. Thus, anyone is capable (and cordially invited) to create his or her own NMRShiftDB mirror. Feel free to contact the author of this mail, if you are interested. A technical paper on the database has just appeared in J. Chem. Inf. Comput. Sci, ASAP section, http://dx.doi.org/10.1021/ci0341363 Cheers, Christoph Steinbeck -- Dr. Christoph Steinbeck (e-mail: c.steinbeck.-at-.uni-koeln.de) Groupleader Junior Research Group for Applied Bioinformatics Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de) Z|lpicher Str. 47, 50674 Cologne Tel: +49(0)221-470-7426 Fax: +49 (0) 221-470-7786 What is man but that lofty spirit - that sense of enterprise. ... Kirk, "I, Mudd," stardate 4513.3..