def average_scan(self,
start_scan,
stop_scan,
filter='Full ms',
centroid=False):
average_scan = Extensions.AverageScansInScanRange(
self.source, start_scan, stop_scan, filter)
#options = self.source.DefaultMassOptions()
#options.ToleranceUnits = ToleranceUnits.ppm
#options.Tolerance = 5.0
#scanfilter = self.source.GetFilterForScanNumber(start_scan)
#average_scan = self.source.AverageScansInScanRange(start_scan, stop_scan,
#scanfilter, options)
if not average_scan.HasCentroidStream:
raise IOError("Could not retrieve average scan %d - %d" %
(start_scan, stop_scan))
# May still be able to get a profile mode scan out of it...?
if centroid:
return list(
zip(average_scan.CentroidScan.Masses,
average_scan.CentroidScan.Intensities))
else:
return list(
zip(average_scan.SegmentedScan.Positions,
average_scan.SegmentedScan.Intensities))
def get_average_mass_spectrum_in_scan_range(self,
first_scan: int = None,
last_scan: int = None,
auto_process: bool = True,
ppm_tolerance: float = 5.0,
ms_type=MSOrderType.Ms):
"""
Averages mass spectra over a scan range using Thermo's AverageScansInScanRange method
first_scan: int
last_scan: int
auto_process: bool
If true performs peak picking, and noise threshold calculation after creation of mass spectrum object
ms_type: MSOrderType.MS
Type of mass spectrum scan, default for full scan acquisition
Returns:
MassSpecProfile
"""
firstScanNumber = self._initial_scan_number if first_scan is None else first_scan
lastScanNumber = self._final_scan_number if last_scan is None else last_scan
d_params = self.set_metadata(firstScanNumber=firstScanNumber,
lastScanNumber=lastScanNumber)
# Create the mass options object that will be used when averaging the scans
options = MassOptions()
options.ToleranceUnits = ToleranceUnits.ppm
options.Tolerance = ppm_tolerance
# Get the scan filter for the first scan. This scan filter will be used to located
# scans within the given scan range of the same type
scanFilter = self.iRawDataPlus.GetFilterForScanNumber(firstScanNumber)
# force it to only look for the MSType
scanFilter.MSOrder = ms_type
averageScan = Extensions.AverageScansInScanRange(
self.iRawDataPlus, firstScanNumber, lastScanNumber, scanFilter,
options)
if averageScan:
mz_list = list(averageScan.SegmentedScan.Positions)
abund_list = list(averageScan.SegmentedScan.Intensities)
data_dict = {
Labels.mz: mz_list,
Labels.abundance: abund_list,
}
mass_spec = MassSpecProfile(data_dict,
d_params,
auto_process=auto_process)
return mass_spec
else:
raise Exception(
'no data found for the MSOrderType = {}'.format(ms_type))
def GetAverageSpectrum(rawFile, firstScanNumber: int, lastScanNumber: int,
outputData: bool):
# Create the mass options object that will be used when averaging the scans
options = MassOptions()
options.ToleranceUnits = ToleranceUnits.ppm
options.Tolerance = 5.0
# Get the scan filter for the first scan. This scan filter will be used to located
# scans within the given scan range of the same type
scanFilter = rawFile.GetFilterForScanNumber(firstScanNumber)
print(scanFilter.ScanMode)
# Get the average mass spectrum for the provided scan range. In addition to getting the
# average scan using a scan range, the library also provides a similar method that takes
# a time range.
averageScan = Extensions.AverageScansInScanRange(rawFile, firstScanNumber,
lastScanNumber,
scanFilter, options)
#average= ScanAveragerFactory.GetScanAverager(rawFile)
#averageScan = rawFile.AverageScansInScanRange(firstScanNumber, lastScanNumber, scanFilter, options)
if averageScan.HasCentroidStream:
print("Average spectrum ({0} points)".format(
averageScan.CentroidScan.Length))
# Print the spectral data (mass, intensity values)
#if outputData:
# for i in range(averageScan.CentroidScan.Length):
# print(" {}\t{}".format(averageScan.CentroidScan.Masses[i], averageScan.CentroidScan.Intensities[i]))
# This example uses a different method to get the same average spectrum that was calculated in the
# previous portion of this method. Instead of passing the start and end scan, a list of scans will
# be passed to the GetAveragedMassSpectrum function.
scans = List[int]()
for scan in (1, 6, 7, 9, 11, 12, 14):
scans.Add(scan)
averageScan = Extensions.AverageScans(rawFile, scans, options)
len_data = averageScan.SegmentedScan.Positions.Length
mz_list = list(averageScan.SegmentedScan.Positions)
abund_list = list(averageScan.SegmentedScan.Intensities)
#for i in range(len_data):
# mz_list.append(averageScan.SegmentedScan.Positions[i])
# abund_list.append(averageScan.SegmentedScan.Intensities[i])
pyplot.plot(mz_list, abund_list)
#pyplot.show()
centroid_mz_list = []
abundance_mz_list = []
if averageScan.HasCentroidStream:
print("Average spectrum ({0} points)".format(
averageScan.CentroidScan.Length))
# Print the spectral data (mass, intensity values)
if outputData:
for i in range(averageScan.CentroidScan.Length):
centroid_mz_list.append(averageScan.CentroidScan.Masses[i])
averageScan.CentroidScan.Resolutions
abundance_mz_list.append(
averageScan.CentroidScan.Intensities[i])
#print(" {}\t{}".format(averageScan.CentroidScan.Masses[i], averageScan.CentroidScan.Intensities[i]) )
pyplot.plot(centroid_mz_list, abundance_mz_list, linewidth=0, marker='o')
pyplot.show()
print()
def GetAverageSpectrum(self, scanrange=None, outputData=False, filter="FTMS"):
'''Gets the average spectrum from the RAW file.
Args:
scanrange = [ start scan for the chromatogram, end scan for the chromatogram.]
outputData (bool): the output data flag.
'''
if scanrange is None:
scanrange = [self.FirstSpectrumNumber, self.LastSpectrumNumber]
# Create the mass options object that will be used when averaging
# the scans
options = Extensions.DefaultMassOptions(self.source)
options.ToleranceUnits = ToleranceUnits.ppm
options.Tolerance = 5.0
# Get the scan filter for the first scan. This scan filter will be used to located
# scans within the given scan range of the same type
if filter is None:
scanFilter = IScanFilter(self.source.GetFilterForScanNumber(scanrange[0]))
else:
filterhelper = Extensions.BuildFilterHelper(self.source, filter)
scanFilter = filterhelper.Filter
scanStatistics = self.source.GetScanStatsForScanNumber(scanrange[0])
# Get the average mass spectrum for the provided scan range. In addition to getting the
# average scan using a scan range, the library also provides a similar method that takes
# a time range.
averageScan = Extensions.AverageScansInScanRange(
self.source, scanrange[0], scanrange[1], scanFilter, options)
if averageScan is None:
filterhelper = Extensions.BuildFilterHelper(self.source, "Full")
scanFilter = filterhelper.Filter
averageScan = Extensions.AverageScansInScanRange(
self.source, scanrange[0], scanrange[1], scanFilter, options)
# This example uses a different method to get the same average spectrum that was calculated in the
# previous portion of this method. Instead of passing the start and end scan, a list of scans will
# be passed to the GetAveragedMassSpectrum function.
# scans = List[int]([1, 6, 7, 9, 11, 12, 14])
# averageScan = Extensions.AverageScans(self.source, scans, options)
# Check to see if the scan has centroid data or profile data. Depending upon the
# type of data, different methods will be used to read the data. While the ReadAllSpectra
# method demonstrates reading the data using the Scan.FromFile method, generating the
# Scan object takes more time and memory to do, so that method isn't optimum.
if scanStatistics.IsCentroidScan:
# Get the centroid (label) data from the RAW file for this
# scan
centroidStream = averageScan.CentroidScan
if outputData:
for i in range(centroidStream.Length):
print(' {} - {:.4f}, {:.0f}, {:.0f}'.format(
i, centroidStream.Masses[i], centroidStream.Intensities[i], centroidStream.Charges[i]))
print()
self.data = np.transpose(
[DotNetArrayToNPArray(centroidStream.Masses), DotNetArrayToNPArray(centroidStream.Intensities)])
else:
# Get the segmented (low res and profile) scan data
segmentedScan = averageScan.SegmentedScan
if outputData:
for i in range(segmentedScan.Positions.Length):
print(' {} - {:.4f}, {:.0f}'.format(
i, segmentedScan.Positions[i], segmentedScan.Intensities[i]))
print()
self.data = np.transpose(
[DotNetArrayToNPArray(segmentedScan.Positions), DotNetArrayToNPArray(segmentedScan.Intensities)])
return self.data