Ion Mobility Mass Spectrometer: Advancements in the Standardization of Collision Cross Section Measurements to Advancements in 4D Data Mining Tools.

David Weil, Agilent Technologies, Wood Dale, United States
Rebecca Gaskin, Agilent Technologies, Little Falls, De, United States
Caroline Chu, Agilent Technologies, Santa Clara, United States
John Fjeldsted, Agilent Technologies, Santa Clara, United States
Richard Blankley, Agilent Technologies, Manchester, United Kingdom

A major challenge in Ion Mobility Mass Spectrometry (IMS) is the lack of standardized methods and protocols to accurately measure collision cross section (CCS) values, which then could be shared and compared between other laboratories.  A key component of the Agilent low field ion mobility system is the ability to obtain CCS values using both the standard multi-field method and a new CCS method based on a single field measurement of multiple calibration standard compounds.  To test the versatility of this new method, an inter-laboratory study was conducted to which assessed first the measurement uncertainty of the primary reference system and then using this as a standard reporting the accuracy of other systems for a panel of metabolites, lipids and peptides.

The standarization method streamlines the development of applications driven accurate mass databases and libraries to include CCS values acquired from multiple laboratories.  These new Personal Compound Databases and Libraries (PCDL) provide an additional means to identify compounds beyond the accurate mass MS and MS/MS results.  CCS measurment values are independent of the LC or GC separation method and therefore can be used accross any prior separation method. The new version of PCDL manager software that includes CCS values will be discussed. 

To handle ion mobility data, a 4D feature finding program was developed that provided a means to automatically find features/compounds that are separated in m/z, retention time, abundance, adducts and now drift time.  A new version of Mass Profiler (differential analysis software) was developed to improve the batch processing of IMS LC/MS data and provides a means to export those results that can now be analyzed using the Mass Profiler Professional softwawre to determine statistical differences between multiple compounds.  Several examples from the inter-laboratory study and metabolomics will be discussed at the end of the presentation.