A new algorithm is taught for identifying compounds from spectroscopic or mass spectra data, wherein the improved order of operations of the present invention are defined as 1) background noise removal, 2) deconvolution by smoothing peaks, finding peaks and grouping peaks into unknown compounds, 3) preparing correlation values for combinations of unknown compound and target compound pairs, 4) sorting the combinations of unknown compound and target compound pairs by their correlation values, 5) removing complete ions from the mass spectra data using a peak, a retention time, and a retention window, and 6) matching unknown compounds to target compounds such that no target compound appears twice.