Surface analysis of peptide mass spectra to improve time and mass localization.

Current peak detections algorithms for processing mass spectrometry (MS) spectra generally rely on two dimensional techniques for identifying the location and intensity of peaks from a single spectrum. However, when high performance liquid chromatography (HPLC) is coupled with mass spectrometry, a third dimension, retention time, is introduced. The ensemble of MS spectra may then be regarded as a 3D surface where spectral intensity is a function of m/z (mass-to-charge) and time. This suggests that peak localization can be improved by incorporating the time domain data and average data across both dimensions. This work describes a surface intensity analysis algorithm and the results of its use.