nmrshiftdb2 / News: Recent posts

ThomsonReuters announced a new database resource at the American Library Association Conference, which links literature references with original data. It will be called Data Citation Index and will be part of Web of Knowledge. We are proud that nmrshiftdb2 will be part of this initiative alongside major data providers. We believe this is an important step to bring more visibility to our data, their suppliers and their papers.

We are proud to announce more usage of nmrshiftdb2 data and software. Firstly, Jean-Marc Nuzillard from Universite de Reims Champagne-Ardenne has integrated the nmrshiftdb2 prediction mechanism into his LSD ( http://eos.univ-reims.fr/LSD//JmnSoft/PyLSD/) and CASA ( http://www.univ-reims.fr/LSD/JmnSoft/CASA) software. LSD is a structure elucidation software and CASA verifies a suggested structure, both using 1D and 2D nmr data. We are proud to help with this. Secondly, Chemaxon, a commercial software vendor known for its Marvin tools, has built a NMR prediction based on nmrshiftdb2 data, using their own algorithm ( http://www.chemaxon.com/products/calculator-plugins/nmr-predictor/). It's good to see the open data principle at work with more implementations using the data being done.

We did a software update, which brings some new features. They include an automatic assignment (to be found on the "Assignment" tab) and the possibility to submit spectra as "private" for later publishing - interesting during writing of papers and other publications.

Today nmrshiftdb2 was updated to a new release. It includes bugfixes and some new features. For an overview, see the changelog at http://nmrshiftdb2.svn.sourceforge.net/viewvc/nmrshiftdb2/trunk/nmrshiftdb2/CHANGELOG?revision=221 Apologies to all who experienced downtimes during the update!

In case somebody is watching the statistics closely, she/he might have noticed that the number of structures has gone down by around 70. This is not a loss of data, we are actually merging entries where duplicate structures crept in over time. So we are not actually losing data.

nmrshiftdb2 was presented at the German Conference on Chemoinformatics in Goslar. Visitors could also collect the new nmrshiftdb2 flyer, which will be available in print at selected events in the future and is available for download at http://nmrshiftdb2.sourceforge.net/nmrshiftdb_flyer.pdf

We had a poster presentation at EUROMAR 2011 (joint with the 33rd Discussion Meeting of the MR Spectroscopy Division of the GDCh and 8th European Federation of EPR Groups Meeting) 21st - 25th August 2011, Frankfurt am Main, Germany. We believe we had good feedback for both the public database and the lab administration system. You find the poster for download http://nmrshiftdb2.sf.net/clippings/poster_euromar2011.pdf

From 2011-07-10 a new server for nmrshiftdb2 at http://nmrshiftdb.nmr.uni-koeln.de will be active. The old server will be used a test instance. Please follow the link given if you see the test server message and update your bookmarks if you have any pointing to http://nmrshiftdb.chemie.uni-mainz.de

The bulk download in sd and cml formats is available again. The download is from the subversion history, which will continue from the starting point of the nmrshiftdb2 data. See the help page at http://nmrshiftdb.chemie.uni-mainz.de/portal/js_pane/P-Help?URL=t1.html#whatis

The URL www.nmrshiftdb.org now redirects to nmrshiftdb2 server and no longer the EBI. If you used to use the server at EBI, this is the site where development continues.

A number of bugfixes have been deployed to nmrshiftdb2. This includes a major rework of the submit process "under the hood", but also more noticeable things like a speedup of the formula search.

1111 new 13C spectra have been added to the database.

A speedup of the potential multiplicity search, which got slow over time, was the first improvment to be implemented. So development of nmrshiftdb2 has actually started