from pyms.GCMS.IO.JCAMP.Function import JCAMP_reader # read the raw data jcamp_file = "/x/PyMS/data/gc01_0812_066.jdx" data = JCAMP_reader(jcamp_file) # raw data operations print "minimum mass found in all data: ", data.get_min_mass() print "maximum mass found in all data: ", data.get_max_mass() # time time = data.get_time_list() print "number of retention times: ", len(time) print "retention time of 1st scan: ", time[0], "sec" print "index of 400sec in time_list: ", data.get_index_at_time(400.0) # TIC tic = data.get_tic() print "number of scans in TIC: ", len(tic) print "start time of TIC: ", tic.get_time_at_index(0), "sec" # raw scans scans = data.get_scan_list() print "number of masses in 1st scan: ", len(scans[0]) print "1st mass value for 1st scan: ", scans[0].get_mass_list()[0] print "1st intensity value for 1st scan: ", scans[0].get_intensity_list()[0] print "minimum mass found in 1st scan: ", scans[0].get_min_mass() print "maximum mass found in 1st scan: ", scans[0].get_max_mass()
