Code

MATLAB Mass-Spectroscopy Analysis Toolkit

data conversion - normalisation - baseline correction - peak detection - peak alignment - peak selection - cross-validation

This toolkit allows user to input raw mass spectroscopy (MS) data in MzXML format and output selected peaks (that are relevant to specific problem) and cross-validation classification or regression results.

The toolkit has been used on plant data (sugar and maize) and human breath (disease diagnosis, metabolomic monitoring). First paper published using this toolkit will be presented at Australian Society of Sugar Cane Technologists (ASSCT) Conference in April 2005, other application papers are in preparation.

Paper on the toolkit is in preparation, the code will be available here once this paper is submitted.