September 10-13, 2018
Churchill College, Cambridge, UK
Automated Deformulation of LC/MS and GC/MS Data through Database
Peter Russell, Anne Marie Smith, Richard Lee, Artsiom Piatrouski, Andrey Paramonov, Vitaly Lashin
Abstract: At ACD/Labs we have developed an extension of our recent ion thread-based chromatographic deconvolution algorithm (IntelliXtract 2.0) that separates all components in complex LC or GC samples, while automatically searching MS spectral databases to identify structure candidates. In the current example, IntelliXtract 2.0 was tested by identifying varied sample components through extraction of ion threads, peak integration, grouping of spectral features to generate a component mass spectrum, screening of database spectra, and reporting of component search results. For GC/MS data, the software automatically searched databases for matching EI MS1 spectra. For LC/MS data, component MS2 spectra were automatically screened against user-curated databases, due to the lack of MS1 spectra reproducibility in LC/MS analysis. The new database search feature populated the table of components, including annotated spectra, possible fragment and adduct ions, and a column with the top database structure hit. The data can also be further interrogated by an expert user in order to manually review the hit results, where any of the returned structures can ultimately be selected. This new algorithm provides a significant advantage to researchers involved in MS deformulation, by generating an extensive, unbiased, and relevant list of structures for all chromatographic components.