ChemSpider Blog

I’ve been in a number of conversations of late about how Mass Spectrometrists might use ChemSpider and get value from our efforts. I recently gave a short Powerpoint presentation to a group about what ChemSpider is and the types of queries that ChemSpider users can conduct today. I’ve posted the presentation to Slideshare as usual so people can access it there if they are interested.

I’ve started wrapping my head around how we could provide more value to some of our users in regards to MS, HPLC and NMR. One of the things we could do is to use our known text mining skills to look for NMR or MS (LCMS) articles based on the use of the terms in the title or abstract and then using those terms as tags against chemical structures in the abstract/title. So, from titles such as “High-Performance Liquid Chromatographic Method for Determination of Phenytoin in Rabbits Receiving Sildenafil” from our collaborator Libertas Academica we would extract HPLC and Phenytoin and connect the article to the structure as we have done here. In this way the article would be searchable by structure and associated analytical technique and we could even look at extracting the detailed experimental approach from Open Access articles. More work but feasible. Any comments???