Posts Tagged Pittcon

PITTCON Poster: Using an online database of chemical compounds for the purpose of structure identification

This is a poster I presented at Pittcon on Wednesday March 9th, 2015

Using an online database of chemical compounds for the purpose of structure identification

Online databases can be used for the purposes of structure identification. The Royal Society of Chemistry provides access to an online database containing tens of millions of compounds and this has been shown to be a very effective platform for the development of tools for structure identification. Since in many cases an unknown to an investigator is known in the chemical literature or reference database, these “known unknowns” are commonly available now on aggregated internet resources. The identification of these types of compounds in commercial, environmental, forensic, and natural product samples can be identified by searching against these large aggregated databases querying by either elemental composition or monoisotopic mass. Searching by elemental composition is the preferred approach as it is often difficult to determine a unique elemental composition for compounds with molecular weights greater than 600 Da. In these cases, searching by the monoisotopic mass is advantageous. In either case, the search results can be refined by appropriate filtering to identify the compounds. We will report on integrated filtering and search approaches on our aggregated compound database for the purpose of structure identification and review our progress in using the platform for natural product dereplication purposes.

 

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PITTCON Poster: ChemSpider – building an online database of open spectra

This is a poster I presented at Pittcon on Wednesday March 11th, 2015

ChemSpider – building an online database of open spectra

ChemSpider is an online database of over 30 million chemical compounds sourced from over 500 different sources including government laboratories, chemical vendors, public resources and publications. Developed with the intention of building community for chemists ChemSpider allows its users to deposit data including structures, properties, links to external resources and various forms of spectral data. Over the past few years ChemSpider has aggregated almost 20000 high quality NMR and IR spectra and continues to expand as the community deposits additional types of data. The majority of spectral data is licensed as Open Data allowing it to be downloaded and reused in presentations, lesson plans and for teaching purposes. This poster will present our existing technology and our plans to host a million spectra in our developing online data repository.

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