Thanks to the efforts of contributors such as Heinz Kolshorn new compounds and associated analytical data are finding their way onto ChemSpider on a regular basis. These are chemical compounds that have been synthesized and fully characterized. Unless they are published they are unlikely to find their way into chemical registry systems or into training databases for the commercial NMR prediction packages such as those of ACD/Labs, Bio-Rad, Modgraph or Wolfgang Robien’s collection. As a result this type of information will be “Lost Chemistry“. These particular data from Heinz will almost certainly find their way into the NMRShiftDB since Heinz is hosting the database at his lab at the University of Mainz.

Heinz has been putting actual experimental spectra and the associated shift assignments onto ChemSpider of late. An example is here. This is enabled by our ability to upload and store both spectra and images. There are better ways to display the shift assignments by allow mouseover display of the structure and peak associations but this is not yet available on the system but clearly a nice to have. For now the information is there for others to use and is indicative of the value of integrating images and spectral data. I can envisage other pairings such as UV-spectra versus photo of colored solution for example.

Stumble it!

One Response to “Assigned NMR Data On ChemSpider”

  1. Christoph Steinbeck says:

    Antony, this is great indeed. Let me just add that Heinz hosts one of the four mirrors of our database NMRShiftDB, with the two main ones at the MPI for Chemical Ecology in Jena, were we started the project and another one currently resurrected at the European Bioinformatics Institute in Cambridge, were my group has recently move to. Cheers, Chris

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