# In[12]:
expr_codes = ["a0806_077", "a0806_078", "a0806_079"]
# expr_codes = ["a0806_140", "a0806_141", "a0806_142"]
# Loop over the experiments and perform the processing.
# In[13]:
for expr_code in expr_codes:
print(f" -> Processing experiment '{expr_code}'")
andi_file = data_directory / f"{expr_code}.cdf"
data = ANDI_reader(andi_file)
im = build_intensity_matrix_i(data)
n_scan, n_mz = im.size
# Preprocess the data (Savitzky-Golay smoothing and Tophat baseline detection)
for ii in range(n_mz):
ic = im.get_ic_at_index(ii)
ic1 = savitzky_golay(ic)
ic_smooth = savitzky_golay(ic1) # Why the second pass here?
ic_bc = tophat(ic_smooth, struct="1.5m")
im.set_ic_at_index(ii, ic_bc)
# Peak detection
def andi(datadir):
print("data")
return ANDI_reader(datadir / "gc01_0812_066.cdf")
from pyms.Display import Display
from pyms.GCMS.IO.ANDI import ANDI_reader
from pyms.IntensityMatrix import build_intensity_matrix_i
from pyms.Noise.SavitzkyGolay import savitzky_golay
from pyms.Peak.Function import peak_sum_area
from pyms.Simulator import gcms_sim
from pyms.TopHat import tophat
data_directory = pathlib.Path(".").resolve().parent.parent / "pyms-data"
# Change this if the data files are stored in a different location
output_directory = pathlib.Path(".").resolve() / "output"
# read raw data
andi_file = data_directory / "data/gc01_0812_066.cdf"
data = ANDI_reader(andi_file)
data.trim(4101, 4350)
# Build Intensity Matrix
real_im = build_intensity_matrix_i(data)
n_scan, n_mz = real_im.size
# perform necessary pre filtering
for ii in range(n_mz):
ic = real_im.get_ic_at_index(ii)
ic_smooth = savitzky_golay(ic)
ic_bc = tophat(ic_smooth, struct="1.5m")
real_im.set_ic_at_index(ii, ic_bc)
import pathlib
data_directory = pathlib.Path(".").resolve().parent.parent / "pyms-data"
# Change this if the data files are stored in a different location
output_directory = pathlib.Path(".").resolve() / "output"
from pyms.GCMS.IO.ANDI import ANDI_reader
# Read the raw ANDI-MS data
# In[2]:
andi_file = data_directory / "gc01_0812_066.cdf"
data = ANDI_reader(andi_file)
print(data)
# ### A GCMS_data Object
#
# The object ``data`` (from the two previous examples) stores the raw data as a
# |pyms.GCMS.Class.GCMS_data| object.
# Within the |GCMS_data|
# object, raw data are stored as a list of
# |pyms.Spectrum.Scan| objects and a list of
# retention times. There are several methods available to access data and
# attributes of the |GCMS_data|
# and |Scan| objects.
#
# The |GCMS_data| object's methods relate to the raw data.
# The main properties relate to the masses, retention times and scans. For example, the
"""proc.py
"""
# This file has been replaced by jupyter/reading_andi.ipynb
import pathlib
data_directory = pathlib.Path(".").resolve().parent.parent / "pyms-data"
# Change this if the data files are stored in a different location
from pyms.GCMS.IO.ANDI import ANDI_reader
# read the raw data
andi_file = data_directory / "gc01_0812_066.cdf"
data = ANDI_reader(andi_file)
# print info
data.info()
# write data to output file. This will create
# two ascii data tables, data.I.csv and data.mz.csv
# with intensities and m/z values
data.write("output/data")
"""proc.py
"""
# This file has been replaced by jupyter/NoiseSmoothing.ipynb
from pyms.GCMS.IO.ANDI import ANDI_reader
from pyms.Noise.SavitzkyGolay import savitzky_golay
# read the raw data
andi_file = "data/gc01_0812_066.cdf"
data = ANDI_reader(andi_file)
# get the TIC
tic = data.get_tic()
tic1 = savitzky_golay(tic)
tic.write("output/tic.dat", minutes=True)
tic1.write("output/tic1.dat", minutes=True)
def missing_peak_finder(sample,
file_name,
points=3,
null_ions=None,
crop_ions=None,
threshold=1000,
rt_window=1,
filetype=MZML):
"""
Integrates raw data around missing peak locations to fill NAs in the data matrix
:param sample: The sample object containing missing peaks
:type sample: :class:`pyms.Gapfill.Class.Sample`
:param file_name: Name of the raw data file
:type file_name: str
:param points: Peak finding - Peak if maxima over 'points' number of scans. Default ``3``
:type points: int, optional
:param null_ions: Ions to be deleted in the matrix. Default ``[73, 147]``
:type null_ions: list, optional
:param crop_ions: Range of Ions to be considered. Default ``[50, 540]``
:type crop_ions: list, optional
:param threshold: Minimum intensity of IonChromatogram allowable to fill. Default ``1000``
:type threshold: int, optional
:param rt_window: Window in seconds around average RT to look for. Default ``1``
:type rt_window: float, optional
:param filetype: either `MZML` (default) or `NETCDF`
:type filetype: int, optional
:author: Sean O'Callaghan
"""
if not null_ions:
null_ions = [73, 147]
if not crop_ions:
crop_ions = [50, 540]
# TODO: some error checks on null and crop ions
# TODO: a for root,files,dirs in os.path.walk(): loop
print("Sample:", sample.get_name(), "File:", file_name)
if filetype.lower() == 'cdf':
from pyms.GCMS.IO.ANDI import ANDI_reader
data = ANDI_reader(file_name)
elif filetype.lower() == 'mzml':
from pyms.GCMS.IO.MZML import mzML_reader
data = mzML_reader(file_name)
else:
print("file type not valid")
# build integer intensity matrix
im = build_intensity_matrix_i(data)
for null_ion in null_ions:
im.null_mass(null_ion)
im.crop_mass(crop_ions[0], crop_ions[1])
# get the size of the intensity matrix
n_scan, n_mz = im.size
# smooth data
for ii in range(n_mz):
ic = im.get_ic_at_index(ii)
ic1 = savitzky_golay(ic, points)
ic_smooth = savitzky_golay(ic1, points)
ic_base = tophat(ic_smooth, struct="1.5m")
im.set_ic_at_index(ii, ic_base)
for mp in sample.get_missing_peaks():
mp_rt = mp.rt
common_ion = mp.get_ci()
qual_ion_1 = float(mp.get_qual_ion1())
qual_ion_2 = float(mp.get_qual_ion2())
ci_ion_chrom = im.get_ic_at_mass(common_ion)
print("ci = ", common_ion)
qi1_ion_chrom = im.get_ic_at_mass(qual_ion_1)
print("qi1 = ", qual_ion_1)
qi2_ion_chrom = im.get_ic_at_mass(qual_ion_2)
print("qi2 = ", qual_ion_2)
######
# Integrate the CI around that particular RT
#######
# Convert time to points
# How long between scans?
points_1 = ci_ion_chrom.get_index_at_time(float(mp_rt))
points_2 = ci_ion_chrom.get_index_at_time(float(mp_rt) - rt_window)
print("rt_window = ", points_1 - points_2)
rt_window_points = points_1 - points_2
maxima_list = get_maxima_list_reduced(ci_ion_chrom, mp_rt,
rt_window_points)
large_peaks = []
for rt, intens in maxima_list:
if intens > threshold:
q1_index = qi1_ion_chrom.get_index_at_time(rt)
q2_index = qi2_ion_chrom.get_index_at_time(rt)
q1_intensity = qi1_ion_chrom.get_intensity_at_index(q1_index)
q2_intensity = qi2_ion_chrom.get_intensity_at_index(q2_index)
if q1_intensity > threshold / 2 and q2_intensity > threshold / 2:
large_peaks.append([rt, intens])
print(f'found {len(large_peaks):d} peaks above threshold')
areas = []
for peak in large_peaks:
apex = ci_ion_chrom.get_index_at_time(peak[0])
ia = ci_ion_chrom.get_intensity_array().tolist()
area, left, right, l_share, r_share = ion_area(ia, apex, 0)
areas.append(area)
########################
areas.sort()
if len(areas) > 0:
biggest_area = areas[-1]
mp.set_ci_area(biggest_area)
mp.set_exact_rt(f"{float(mp_rt) / 60.0:.3f}")
print("found area:", biggest_area, "at rt:", mp_rt)
else:
print("Missing peak at rt = ", mp_rt)
mp.set_ci_area('na')
