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27
09
2007
Latest Moves in Our Efforts Towards Structure Deposition
Posted by: Antony Williams in UncategorizedCopyright©2007 Antony Williams
We are very close to opening the ChemSpider doors in terms of allowing structure deposition onto the database. The interface has been revamped as shown below.
Spectral submission will be added to the deposition screen in the near future. We are presently looking for someone to work with us to help design the details of what peopl e would want to submit with their spectra as supplementary info. Please contact me directly at antonyDOTwilliamsATchemspiderDOTcom or respond to this blog post. Thank you.
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September 28th, 2007 at 7:17 am
Excellent. Looks good. I will try to set up a bridge between Cb and this entry point, for InChIs in Cb, but not yet in ChemSpider. As URL, I will put in the blog item URL that discussed the molecule.
September 28th, 2007 at 10:39 am
+1 for another gutsy move.
WRT the spectral deposition, what format will be accepted? Raw data? JCAMP-DX? Images?
What kinds of spectra?
What tools will CS be using to view these spectra online?
Any plans to co-op w/ Red Hen?:
http://alpha.redhenspectra.com:3003/
September 28th, 2007 at 8:39 pm
Egon/Rich – question to both of you…
The deposition system is not exactly automated as yet. We envisage that this will be of value. Egon..based on your comment you would see direct value in this? Let us know if you are willing to push the molecules off of Cb over into the system and we will create the automated deposition system for you and work it out…
September 28th, 2007 at 8:50 pm
Rich..thanks for the credit.
The Spectral Deposition will be JDX based as discussed here:
http://www.chemspider.com/docs/Uploading_Spectra_onto_ChemSpider.htm
We already have IR, Raman, MS and 1D NMR on the database.
CS will use the JSpecView applet from Bob Lancashire. I have been talking with Sanford Dickert for a few months and it is an absolute yes to collaborating…it’s underway already.