Copyright©2010 Antony Williams
I had previously announced the integration of NMRShiftDB as a beta integration. I have received feedback both on-blog and off-blog about the performance of the algorithms and the need for improved display of results. Wolfgang Robien, one of the major contributors to the domain of curated NMR databases and NMR prediction, gave feedback in the comments section regarding the performance of the initial integration. There was a significant bug highlighted in the integration that resulted in dropping double bonds when passing structures from ChemSpider to the API for NMRShiftDB. This was clearly a very significant issue but Stefan Kuhn has fixed the issue. NMRShiftDB was taken offline for a couple of days while the error persisted but is back online today with this issue resolved.
What we KNOW we need to do to enhance the integration is as follows:
1) Always display the chemical structure and associated numbering scheme
2) Display the spectrum type so it is clear what nucleus is being displayed
3) Indicate whether the spectrum displayed is a database hit or is a predicted spectrum
4) Display the details of the assignments including the number of SHELLS used in the HOSE code based prediction.
Our work on the integration to NMRShiftDB will continue and we will enhance it moving forward. Thanks to all for the ongoing feedback and testing.Stumble it!