1. O AK R IDGE N ATIONAL L ABORATORY U. S. D EPARTMENT OF E NERGY 1 Automated surface sampling and imaging systems under ambient conditions Automated DESI and SSP Vilmos Kertesz and Gary J. Van Berkel 10/17/2006

2. 2 Goal: MS friendly interface for automated surface sampling and imaging systems  Systems:  Self-aspirating surface sampling probe (SSP, ORNL patent)  Desorption ElectroSpray Ionization (DESI)  Requirements:  Implement support for different surface analysis methods: imaging, line scanning, spot sampling, array sampling  Support different MS instruments  Provide REAL-TIME data visualization (chemical image of the surface for multiple m/z, XIC chromatograms)  Implement signal optimization automatism (microjunction/capillary-to-surface distance optimization for SSP/DESI, respectively)  MS-information-rich software interface

3. 3 Parts MS: sprayer and extended sampling capillary (DESI), self-aspirating probe (SSP) computer with MS and HandsFree TLC/MS software installed XYZ stage to move the sample color cameras, digital camera, capture devices and monitors for visualization and monitoring

4. 4 Features Automated line scanning, imaging, spot and array sampling Corresponding X-Y-time-MS spectrum data structure (full scan, SIM, MRM, etc.) High-resolution photo showing the analyzed surface stored inside the data file with the X-Y-time-MS spectrum data Automated probe(SSP)/capillary(DESI)-to-surface distance control for optimum MS signal REAL-TIME MS image for multiple ions (made possible via real-time communication with Analyst and LCQTune) REAL-TIME XIC chromatograms for multiple ions REAL-TIME MS on screen Display/analyze MS of selected, already-analyzed, area WHILE acquiring new data Powerful post-processing features (image manipulation, MS analysis, ion maps)

5. 5 Main screen – during data acquisition Parameter settings Image Camera picture for surface distance control Actual MS Average MS of selected area (if any) XICs XIC settings

6. 6 Post-processing MS image (over the photo of the surface) Image manipulation (ion, color scheme, interpolation etc.) Ion map for selecting ions to display their image XIC of selected ions Individual MSs of selected area (if any) Sum MS of selected area (if any)

7. 7 Imaging – click on the picture to start movie

8. 8 Array sampling – click on the picture to start movie