AUTOMATIC EXTRACTION OF RELEVANT PEAKS AND RECONSTRUCTION OF MASS-SPECTRA FOR LOW SIGNAL-TO-NOISE GC-MS DATA

A method for the automatic extraction of spectra from GC-MS data is de scribed. The program localizes chromatographic peaks and provides a re constructed spectrum of each compound. It is particularly designed for low-sampling conditions frequently encountered with efficient GC colu mns, requiring threshold methods rather than methods based on peak sha pe; automatic threshold adjustments on the mass chromatograms are thus performed at different stages of the process. A test of the program o n two sets of experimental data revealed better performances than manu al data treatment, particularly in the case of low signal-to-noise rat ios.