Methods of automated spectral peak detection and quantification without user input

A method of automatically identifying and characterizing spectral peaks of a spectrum generated by an analytical apparatus and reporting information relating to the spectral peaks to a user, comprising the steps of:

• (a) receiving the spectrum generated by the analytical apparatus;
• (b) automatically subtracting a baseline from the spectrum so as to generate a baseline-corrected spectrum;
• (c) repeatedly performing the steps of:
• (c1) automatically detecting a most intense spectral peak of a remaining portion of the plurality of spectral peaks in the baseline-corrected spectrum;
• (c2) automatically characterizing the most intense spectral peak by fitting a peak model curve to the most intense spectral peak;
• (c3) subtracting the peak model curve from the baseline-corrected spectrum so as to generate a difference spectrum;
• (c4) calculating a root-of-the-mean-square value (RMS value) for the difference spectrum;
• (c5) determining if the intensity of the most intense peak exceeds the RMS value by a predefined factor;
• (c6) re-defining the baseline-corrected spectrum so as to be equivalent to the difference spectrum determined in the immediately preceding step such that the most intense peak is removed from the remaining portion of the plurality of spectral peaks;
• and
• (c7) returning to step (c1) if it was determined, in step (c5), that the intensity of the most intense peak exceeds the RMS value by the predefined factor;
• and
• (d) reporting at least one item of information relating to each detected and characterized spectral peak to a user.