For metabolomic analyses, the facility has dedicated Dell quad-core computing stations running Waters MassLynx 4.1 and Progenesis QI software.

 

Progenesis QI is used for semi-automated processing of replicate metabolmic runs: apply mass measurement with lockmass correction, optimize non-linear chromatogram alignments, perform feature extraction, detect ion adducts and multiple charge state species, search for compound identifications and perform basic statistical analyses. Summary component information can be exported to EZInformatics for further statistical analysis and biomarker classification: PCA, o-PLSDA, S-plots etc. Results can also be exported as CSV files for import into 3rd party/online metabolomics pipelines, e.g Metabonalyst and Human Metabolome Database (HMDB).

 

Progenesis QI imports Waters mass spectrometric instrument .RAW files. For data files from ThermoScientific, Agilent and AB SCIEX instruments, please inquire about converting and importing datafiles.