Beispiel #1
0
# 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)
Beispiel #2
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# 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)