Managing analytical data in a chemical context with Instant JChem and the AnIML data standard
ChemAxon and BSSN Software have partnered to bring analytical data support to ChemAxon products, such as Plexus and Instant JChem. As an initial deliverable of this collaboration, an Instant JChem plugin for mass spectrometry data has been developed and deployed at a customer site. The solution supports a number of data formats, including the open ASTM AnIML format.
With the use of the newly developed Mass Spectra Display Widget, users can perform spectrum similarity searches based on a spectrum query, as well as search for spectra by structure or other chemical query terms. Search results or data library browsing can display the spectra alongside chemical information in a display widget that can zoom, identify peaks, and display query and result spectra alongside each other. This presentation discusses the new applications available by managing analytical and chemistry data in context. It explains how the plugin was created and expands on future plans for growing this functionality to support other data types, such as NMR, IR, UV/Vis, LC and GC data.