Method to automatically identify peak and monoisotopic peaks in mass spectral data for biomolecular applications

1 . A method for identifying peaks in mass spectral data comprising the steps of:

estimating non-constant levels of background and noise;

detecting all peaks above a user-defined signal-to-noise ratio threshold; and

compiling a list of all detected peaks.

2 . A method for automatically identifying a peak in a mass spectral data set, the method comprising the steps of:

inputting the mass spectral data set;

inputting user-defined parameters including a signal-to-noise ratio threshold, a moving-window width of a moving window through which a portion of the data set is viewed, and a peak width;

compute a background-subtracted signal within the moving window;

compute convolution of the background-subtracted signal;

compute a sum of the background-subtracted signal over a peak core;

for each data point in mass spectral set, compare data point to peak detection criteria;

if the data point satisfies all peak detection criteria, store data point as a detected peak;

refine m/z value for each detected peak; and

output list of detected peaks.