We’ve taken the first step towards user being able to seamlessly bounce back and forth between finding compounds of interest using the ChemSpider search and selection tools and finding more information about them in RSC journals…

I’m pleased to announce that we’ve just switched on a deposition system which will take compounds from the prospected version of RSC articles as they are published and automatically deposit them into ChemSpider, making a link back to the original article from the new compound page. An example of a new compound is here which was generated when this article was prospected. The same deposition process is used to make links from existing ChemSpider compounds to new RSC articles, for example here was generated when this article was published.

This is basically a way to stick our toe in the water to investigate how much intervention and cleaning is necessary to deposit compounds when all the information that we have been storing for them is the InChI without any 2D layout information (which is an issue that other potential data sources may also face too).  To do this we’ve been making use of the ChemSpider webservices http://www.chemspider.com/InChI.asmx to download the mol files of InChIs already in ChemSpider, or using the InChItoMol webservice to generate new mol files where they don’t exist already.  Tracking and fixing problems as they crop up at this manageable rate will help us when we face the larger task of importing all of the compounds that have been prospected in the past into ChemSpider.

Stumble it!

2 Responses to “First deposited compounds from RSC Prospect in ChemSpider”

  1. Chris Singleton says:

    Are there any plans to integrate and automate raw data deposition? For example loading all of a papers spectra into NMR Workbook, autoprocessing and then manually curating and checking?

  2. Antony Williams says:

    That time will come. For now we have built this capability into ChemSpider SyntheticPages. Autoprocessing is not possible as we do not have licensed software to do so. If the data are uploaded by JCAMP this is, of course, easy.

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