Increasingly online databases are being used for the purpose of structure identification. In many cases an unknown to an investigator is known in the chemical literature or online database and these “known unknowns” are commonly available in these 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. We will report on the search approaches that we offer on aggregated compound databases hosted by the Royal Society of Chemistry and how these resources can be used for the purpose of structure identification. We will also report on our progress in the area of hosting interactive spectral data, including assignments, on our data repository and how we are using our analytical data platform for the purpose of natural product dereplication.  <br/>

Using online chemistry databases to facilitate structure identification in mass spectral data

249th National Meeting (2015)

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