Analysis of Mass Spectrometry Data,
metabolomics and HPC
Luke ZappiaSupervisors:Bernie PopeAndrew Isaac
Drug MetabolismNeed to investigate metabolites
Need to know what they are
Twin Ions provide a method to find them
select a data window
for each spectrum:calculate rt shapefor mz in spectrum:
calculate lo_mz shapecalculate hi_mz shape
calculate goodness of fit (twin-ion, alternatives)score (mz, rt) point
The HiTIME Method
Conversion to C++Integration with existing tools
Improved performance
Ease of use and portability
Convert to C++
Integration
Performance
Ease of Use?
✓
?
✓github.com/lazappi/HiTIME-CPP
Future WorkImprove performance
ThreadingTesting
Output formatPortability
Produce binary
ThanksSupervisors: Bernie Pope, Andrew Isaac
Collaborators: Michael Leeming, Richard O’HairWilliam A. Donald
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