August 22, 2007
by Ryan Sasaki, NMR Product Manager, ACD/Labs
I’ve blogged and pointed a little bit to the ChemSpider service over the last few months. It’s a service that my former colleague, Tony Williams along with others is working on, so I think it has great potential.
It looks as if they have taken another step in the right direction by allowing users to add spectra of different analytical types to the database records.
Instructions on how to do this can be downloaded at:
http://www.chemspider.com/docs/Uploading_Spectra_onto_ChemSpider.pdf
Currently, you can only upload spectra in JCAMP format (.jdx or .dx extension) as JSpecView viewing component is integrated in ChemSpider.
NMR software users of ACD/1D NMR Processor or Manager can easily export their data files into the JCamp format. Simply choose Export… from the File menu and select JCAMP (*.jdx,*.dx) from the Save as type: drop-down menu (click to enlarge images):
Of course you can also import JCAMP files into the Processor or Manager.
Go ahead and share your spectra with the chemistry community!
Ryan..thanks for the mention. Just a couple of additional comments.
1) Please note that this is still beta. We have good experience on PC-based IE 7 and Firefox browsers but do state on the site “Please note that we have exposed the viewing of spectra on ChemSpider as a proof of concept. Our experience to date, and the feedback we have received, shows that there are issues with the applet under certain Java versions (1.6_01, 1.6_02). We have communicated this back to the JSpecView development team and hope to have a resolution in the near future. ”
2) This is not limited to the viewing of NMR data as is evidenced by the spectra for cocaine shown at http://www.chemspider.com/RecordView.aspx?id=5557
3) Some example pairs of spectra are at http://www.chemspider.com/RecordView.aspx?id=7621
4) Bob Lancashire is talking about supporting 2D NMR JCAMP at present but this is not ready yet
5) I welcome anybody to try the system and upload data or contact me directly at antony.williams@chemspider.com if they have data collections they would like to have posted. Access to the data will remain free to everyone so that there is community benefit to the effort and everyone gets to share in the value of such a public resource.