Macs in Chemistry

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ChemSpider and spectral information

There was an interesting entry on the ChemSpider blog this week, apparently they are starting to capture spectral information

The RSC now encourages authors for several of our journals to supply extra information, structures and spectra in their original file formats – which are attached to the article as supplementary information. Already we’ve seen several submissions of data that we have incorporated into ChemSpider records, both enriching the ChemSpider database and also showcasing the research of these authors through their publications. In this way, the RSC hopes to encourage the addition of reusable data files to the research paper as the start of its efforts to promote increased data sharing within chemical science research. In a few short weeks we’ve received a number of submissions from authors that include key chemical structures as mol files and in some cases extra data including 1H and 13C NMR spectra as well as UV and IR spectra.

As you can see from this entry ChemSpider ID: 28945607 there are spectra associated with this record. unfortunately at the moment you can’t view them in Safari because the javascript looks for Internet Explorer and Firefox. Fortunately you can get around this by changing the user agent from the “Develop” menu in Safari.


Once you have done that you can see the spectra displayed using a Java applet.