The high resolution and high mass accuracy systems at Mass Spec Lab rely on robust hardware and software tools.
Xevo G2S data acquisition and routine data processing as well as some advanced data processing are performed in the MassLynxTM Software Suite. MassLynxTM toolbox spans software that ensures proper instrument communication and acquisition while incorporating data analysis tools for data review and data mining in Chromatogram, Spectrum, and combined MAP views. MassLynxTM toolbox offers powerful algorithms for data deconvolution such as noise removal, background subtraction, accurate mass and elemental composition filters, peak picking, and database matching capabilities.
Mass Spec Lab also has a portfolio of stand-alone software products that allow advanced data processing and interrogation in specific areas. We use the Progenesis QI (Non-linear Dynamics, Waters) program for rapid data reduction of large data sets which we require for our mass spectral fingerprinting work flow. Some of the key features of Progenesis QI that we use are LC chromatographic peak alignment, peak picking, ANOVA statistical data analysis and database matching. We also use Mass Fragment (Dotmatics, Waters) which exploits the advantages of accurate mass data for mass fragment interpretation. The MassFrontier (High Chem, Thermo) program is also used in fragment data analysis but its approach is fragment chemical structure prediction derived from molecular modelling and an extensive empirical database. The NIST 2011 Mass Spectral Library is used for GC-MS spectral matching which we find indispensable for volatile analyte chemical identification.
Mass Spec Lab actively partners with major instrument companies, such as Waters and Thermo, and independent software development houses, such as Nonlinear Dynamics and HighChem, in pursuit of cutting edge approaches to data analysis. We are currently expanding our proprietary accurate mass multi-fragment protonated ion database, MSLibrary, which we developed for rapid and reliable small molecule contaminant analysis in extracts of biomedical device materials and containers & closures (C&Cs). Another current project using Mass Spec Lab advanced software resources is the development and validation of equivalence and fingerprinting testing protocols designed to support biomedical product R&D, product QA and QC and regulatory submissions such as 510(k) pre-market notifications, IDEs, PMAs, annual reports, and ISO registrations.
We at Mass Spec Lab use software tools that have validated, transparent raw data processing algorithms allowing seamless comparison of processed results to raw data at any point of data interrogation.