Saturday, March 29, 2008

Revision of Assignment

On my webpage I have proposed a reassignment of 10 signals (out of 16 !) solely based on spectrum prediction using CSEARCH despite the original assignment has been done by means of HH-COSY, HMQC and HMBC. I am glad that this proposals has been fully integrated into NMRShiftDB, obviously after extensive verification by another program according to the protocols of my web-server.

The statement 'This was possible, because the data are open' is definitely wrong - within a more professional system such a wrong entry would never be able to step from the 'purgatory database' into the 'production database.' The detailed analysis can be found on the webpage given above.

Tuesday, March 25, 2008

My New Office

About 2 weeks ago I had to move into my new office, which is now for approximately one year the "Home of CSEARCH".

Step (at least virtually) by and enjoy !

Your comments are welcome !

Tuesday, March 4, 2008

Basic Misinterpretations of NMR-Data

I have created a series of pages on my webserver dealing with misinterpretations, typos and any other type of errors within NMR-data. I am definitely not talking about errors below 10ppm - I am talking about errors, which can be easily detected by application of appropriate computer algorithms using a few seconds of CPU-time.

At the moment 2 examples are online - I promise 'More to come' ! - Stay tuned, check back !

In order to do a serious job I have to cite every paper in error I find during my daily work - BUT I dont want to blame somebody personally. On the other hand I think its necessary to analyze the quality of available NMR-data, because this is the basis for solving future structure elucidation problems ! Keep in mind, what is necessary to perform this task: State-of-the-art algorithms for automatic data-checking with an underlying database of highly verified spectra AND the largest CNMR-database available (despite its size of more than half a million C-spectra it is still incomplete)