We (my group) combined a couple of methods from various of our projects (Bioclipse, CDK, NMRShiftDB, SENECA and LUCY) to create a very simple setup of Computer-Assisted Structure Elucidation. We demonstrated it with the carbon spectrum of a-pinene InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
Entries from January 31st, 2007
Computer-Assisted Structure Elucidation by 1D Carbon NMR
January 31st, 2007 · No Comments · Chemoinformatics, Structure Elucidation
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Human Metabolome Database published – with NMR search
January 28th, 2007 · No Comments · Databases, Open Access, Structure Elucidation
Scientists at the University of Alberta have published a database with small molecules from human metabolism.
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