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