AUTOMATED PROCESSING OF MASS-SPECTRAL DATA FILES

Two procedure files were created to automate the processing of mass sp ectral (MS) data files. The procedure file, RJR, was used to set up th e sequence of mass spectral data files to be processed, to input the p arameters for printout format, and to automatically execute the proces sing of the mass spectral data files. The other procedure file, RJRAQ, was used to execute the processing of mass spectral data. RJRAQ produ ced header information of the mass spectral data files and the integra tion information, generated graphic displays of the total ion chromato gram (TIC), mass spectra, and library search results, and provided har d copies of all textual reports and graphic outputs. Several mass spec tral data files, generated from the GC/MS system were used to demonstr ate the automated processing of mass spectral data files.