Final presentation for summer internship at the VLSCI. Covers the HiTIME method of Twin Ion peak detection for drug metabolite LC-MS data and my experience converting it to C++.

1. Analysis of Mass
Spectrometry Data,
metabolomics and HPC
Luke Zappia
Supervisors:
Bernie Pope
Andrew Isaac

2. Drug Metabolism
Need to investigate metabolites
Need to know what they are
Twin Ions provide a method to find them

5. select a data window
for each spectrum:
calculate rt shape
for mz in spectrum:
calculate lo_mz shape
calculate hi_mz shape
calculate goodness of fit
(twin-ion, alternatives)
score (mz, rt) point
The HiTIME Method

7. Conversion to C++
Integration with existing tools
Improved performance
Ease of use and portability

10. Convert to C++
Integration
Performance
Ease of Use?
✓
?
✓
github.com/lazappi/HiTIME-CPP

11. Future Work
Improve performance
Threading
Testing
Output format
Portability
Produce binary

12. Thanks
Supervisors: Bernie Pope, Andrew Isaac
Collaborators: Michael Leeming, Richard O’Hair
William A. Donald