# A list of the first 10 retention times can be returned with: # In[5]: print(data.time_list[:10]) # The index of a specific retention time (in seconds) can be returned with: # # In[6]: data.get_index_at_time(400.0) # Note that this returns the index of the retention time in the # data closest to the given retention time of 400.0 seconds. # # The |GCMS_data.tic| attribute # returns a total ion chromatogram (TIC) of the data # as an |IonChromatogram| object: # In[7]: print(data.tic)
# read the raw data andi_file = data_directory / "gc01_0812_066.cdf" data = ANDI_reader(andi_file) print(data) # raw data operations print("minimum mass found in all data: ", data.min_mass) print("maximum mass found in all data: ", data.max_mass) # time time = data.time_list print(time) 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.tic print(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.scan_list print(scans) print(scans[0].mass_list) print("1st mass value for 1st scan: ", scans[0].mass_list[0]) print("1st intensity value for 1st scan: ", scans[0].intensity_list[0]) print("minimum mass found in 1st scan: ", scans[0].min_mass)