http://www.chemspider.com/blog/how-many-ways-to-search-chemspider.html Building Community for Chemists Tue, 21 May 2013 16:16:29 +0000 hourly 1 http://wordpress.org/?v=3.5 http://www.chemspider.com/blog/how-many-ways-to-search-chemspider.html/comment-page-1#comment-195430 Antony Williams Thu, 27 Oct 2011 12:34:24 +0000 http://www.chemspider.com/blog/?p=3224#comment-195430 We do not have the ability to search against both mass and chemical shifts I’m afraid. As an NMR jock and structure elucidation specialist by training I agree that it would be a very useful approach. It would require every structure to have associated spectra, 26 million chemicals in total and at present we have around 2000 spectra only. So, it would require prediction of spectra across the database, storage and search methods for querying shifts and mass. It’s all technically feasible except we don’t have access to NMR prediction technology to generate 1D H1 and C13 spectra cross the entire database unfortunately.

]]> http://www.chemspider.com/blog/how-many-ways-to-search-chemspider.html/comment-page-1#comment-195427 James McKenzie Tue, 25 Oct 2011 14:40:28 +0000 http://www.chemspider.com/blog/?p=3224#comment-195427 Do you have a facility to search against both mass and chemical shifts? Obviously it would require the NMR spectrum to be uploaded and converted to a peak list. Such a facility would be really useful for spectral identification in complex mixtures, where masses and chemical shifts are strongly correlated.

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