I am very proud of the successful cooperation with Wiley – one of the big players in publishing chemistry-related journals. This is exactly what the CSEARCH robot referee does.Īnd your are currently collaborating with Wiley-VCH? They can be easily avoided by systematic application of computer-supported technologies. When analyzing these errors, in many cases they seem to be quite trivial. This is proven by the number of errata that are published afterwards. Often they lack signal assignments.Ī closer look into the chemical literature reveals that many chemical structures are wrong. Despite this, NMR-spectroscopic data are usually summarized in the experimental section of a journal article or provided in its supporting information. NMR-spectroscopy is a very important – maybe the most important – method for structure elucidation and structure verification. I am frequently asked to review manuscripts with massive summaries of NMR-spectroscopic data. In principle everything that can be automatically checked to verify the consistency between the given structure proposal and the experimental peak-list is analyzed in extensive detail. A comprehensive description showing all the details of the technology together with a large number of erroneous data, assignments and structure proposals is given in. To avoid publishing a "new", but incorrect structure, the spectrum is also used as a query that will lead to possible alternative structure proposals for the given peak-list. Sometimes the interpretation of the spectral data leads to incorrect structure proposal – the correct structure proposal might be already known.
Afterwards the two-dimensional topology of the given structure proposal is compared against the structures in the knowledge base to detect already known compounds. The differences massively contribute to the result of the final classification. In the event that exchangeable assigned lines are given, the underlying logic is checked in greater detail, followed by a comparison between the experimental carbon chemical shift values versus the predicted ones.
The strategy used for this automatic structure verification starts quite simply with symmetry detection and the detection of stereocenters based on the given structure proposal, followed by a comparison of this information with the given spectral data. The knowledge base consists of some 340,000 well-assigned 13C NMR spectra taken from the public domain chemical literature. The decision engine is deliberately adjusted in a very precise way to provide maximum support to the user and to avoid as many errors as possible. "Major revision" and "Reject" occur when a massive error in the particular request is detected. A "Minor revision" is obtained when either a very minor assignment error within the given data is detected or an inconsistency is found in the underlying database taken from the literature.
"Accept as it is" is a very rare case in which all signal assignments seem to be correct and, furthermore, there is no inconsistency in the underlying data contained in the knowledge base that are used for this specific request. Similar to the classification scheme used during peer-reviewing, the result of its analysis is either "Accept as it is", "Minor revision necessary", "Major revision necessary", or "Reject".
The CSEARCH robot referee is a piece of software that allows a very detailed consistency check between a given chemical structure and its 13C NMR spectrum. What is the CSEARCH robot referee system? Vera Koester for ChemViews Magazine about his motivations for developing the system and how it came into being. Professor Wolfgang Robien, University of Vienna, Austria, and Wiley-VCH are currently collaborating to build a 13C NMR spectroscopic data verification tool that is based on the CSEARCH robot referee system, developed by Professor Robien himself. Sensitive and Selective Mercury Detection