CoreMS 4.0.0__py3-none-any.whl

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Files changed (171) hide show
  1. corems/__init__.py +63 -0
  2. corems/chroma_peak/__init__.py +0 -0
  3. corems/chroma_peak/calc/ChromaPeakCalc.py +480 -0
  4. corems/chroma_peak/calc/__init__.py +0 -0
  5. corems/chroma_peak/calc/subset.py +196 -0
  6. corems/chroma_peak/factory/__init__.py +0 -0
  7. corems/chroma_peak/factory/chroma_peak_classes.py +1178 -0
  8. corems/encapsulation/__init__.py +0 -0
  9. corems/encapsulation/constant.py +1283 -0
  10. corems/encapsulation/factory/__init__.py +0 -0
  11. corems/encapsulation/factory/parameters.py +392 -0
  12. corems/encapsulation/factory/processingSetting.py +1244 -0
  13. corems/encapsulation/input/__init__.py +0 -0
  14. corems/encapsulation/input/parameter_from_json.py +579 -0
  15. corems/encapsulation/output/__init__.py +0 -0
  16. corems/encapsulation/output/parameter_to_dict.py +142 -0
  17. corems/encapsulation/output/parameter_to_json.py +332 -0
  18. corems/mass_spectra/__init__.py +0 -0
  19. corems/mass_spectra/calc/GC_Calc.py +84 -0
  20. corems/mass_spectra/calc/GC_Deconvolution.py +558 -0
  21. corems/mass_spectra/calc/GC_RI_Calibration.py +44 -0
  22. corems/mass_spectra/calc/MZSearch.py +249 -0
  23. corems/mass_spectra/calc/SignalProcessing.py +656 -0
  24. corems/mass_spectra/calc/__init__.py +0 -0
  25. corems/mass_spectra/calc/lc_calc.py +5790 -0
  26. corems/mass_spectra/calc/lc_calc_operations.py +1127 -0
  27. corems/mass_spectra/factory/GC_Class.py +791 -0
  28. corems/mass_spectra/factory/__init__.py +0 -0
  29. corems/mass_spectra/factory/chromat_data.py +51 -0
  30. corems/mass_spectra/factory/lc_class.py +2721 -0
  31. corems/mass_spectra/input/__init__.py +0 -0
  32. corems/mass_spectra/input/andiNetCDF.py +200 -0
  33. corems/mass_spectra/input/boosterHDF5.py +216 -0
  34. corems/mass_spectra/input/brukerSolarix.py +153 -0
  35. corems/mass_spectra/input/brukerSolarix_utils.py +73 -0
  36. corems/mass_spectra/input/corems_hdf5.py +1710 -0
  37. corems/mass_spectra/input/massList.py +133 -0
  38. corems/mass_spectra/input/mzml.py +668 -0
  39. corems/mass_spectra/input/parserbase.py +239 -0
  40. corems/mass_spectra/input/rawFileReader.py +1839 -0
  41. corems/mass_spectra/output/__init__.py +0 -0
  42. corems/mass_spectra/output/export.py +2800 -0
  43. corems/mass_spectrum/__init__.py +0 -0
  44. corems/mass_spectrum/calc/AutoRecalibration.py +237 -0
  45. corems/mass_spectrum/calc/Calibration.py +602 -0
  46. corems/mass_spectrum/calc/CalibrationCalc.py +253 -0
  47. corems/mass_spectrum/calc/KendrickGroup.py +239 -0
  48. corems/mass_spectrum/calc/MassErrorPrediction.py +436 -0
  49. corems/mass_spectrum/calc/MassSpectrumCalc.py +303 -0
  50. corems/mass_spectrum/calc/MeanResolvingPowerFilter.py +212 -0
  51. corems/mass_spectrum/calc/NoiseCalc.py +371 -0
  52. corems/mass_spectrum/calc/NoiseCalc_Bayes.py +93 -0
  53. corems/mass_spectrum/calc/PeakPicking.py +994 -0
  54. corems/mass_spectrum/calc/__init__.py +0 -0
  55. corems/mass_spectrum/factory/MassSpectrumClasses.py +1753 -0
  56. corems/mass_spectrum/factory/__init__.py +0 -0
  57. corems/mass_spectrum/input/__init__.py +0 -0
  58. corems/mass_spectrum/input/baseClass.py +531 -0
  59. corems/mass_spectrum/input/boosterHDF5.py +161 -0
  60. corems/mass_spectrum/input/coremsHDF5.py +475 -0
  61. corems/mass_spectrum/input/massList.py +402 -0
  62. corems/mass_spectrum/input/numpyArray.py +133 -0
  63. corems/mass_spectrum/output/__init__.py +0 -0
  64. corems/mass_spectrum/output/export.py +841 -0
  65. corems/molecular_formula/__init__.py +0 -0
  66. corems/molecular_formula/calc/MolecularFormulaCalc.py +885 -0
  67. corems/molecular_formula/calc/__init__.py +0 -0
  68. corems/molecular_formula/factory/MolecularFormulaFactory.py +895 -0
  69. corems/molecular_formula/factory/__init__.py +0 -0
  70. corems/molecular_formula/input/__init__.py +0 -0
  71. corems/molecular_formula/input/masslist_ref.py +355 -0
  72. corems/molecular_id/__init__.py +0 -0
  73. corems/molecular_id/calc/ClusterFilter.py +251 -0
  74. corems/molecular_id/calc/MolecularFilter.py +122 -0
  75. corems/molecular_id/calc/SpectralSimilarity.py +632 -0
  76. corems/molecular_id/calc/__init__.py +0 -0
  77. corems/molecular_id/calc/math_distance.py +1637 -0
  78. corems/molecular_id/data/FAMES_REF.msp +980 -0
  79. corems/molecular_id/data/PNNLMetV20191015.msp +157267 -0
  80. corems/molecular_id/factory/EI_SQL.py +650 -0
  81. corems/molecular_id/factory/MolecularLookupTable.py +914 -0
  82. corems/molecular_id/factory/__init__.py +0 -0
  83. corems/molecular_id/factory/classification.py +884 -0
  84. corems/molecular_id/factory/lipid_molecular_metadata.py +50 -0
  85. corems/molecular_id/factory/molecularSQL.py +827 -0
  86. corems/molecular_id/factory/spectrum_search_results.py +119 -0
  87. corems/molecular_id/input/__init__.py +0 -0
  88. corems/molecular_id/input/nistMSI.py +148 -0
  89. corems/molecular_id/search/__init__.py +0 -0
  90. corems/molecular_id/search/compoundSearch.py +214 -0
  91. corems/molecular_id/search/database_interfaces.py +1527 -0
  92. corems/molecular_id/search/findOxygenPeaks.py +330 -0
  93. corems/molecular_id/search/lcms_spectral_search.py +348 -0
  94. corems/molecular_id/search/molecularFormulaSearch.py +1117 -0
  95. corems/molecular_id/search/priorityAssignment.py +723 -0
  96. corems/ms_peak/__init__.py +0 -0
  97. corems/ms_peak/calc/MSPeakCalc.py +1010 -0
  98. corems/ms_peak/calc/__init__.py +0 -0
  99. corems/ms_peak/factory/MSPeakClasses.py +542 -0
  100. corems/ms_peak/factory/__init__.py +0 -0
  101. corems/transient/__init__.py +0 -0
  102. corems/transient/calc/TransientCalc.py +362 -0
  103. corems/transient/calc/__init__.py +0 -0
  104. corems/transient/factory/TransientClasses.py +457 -0
  105. corems/transient/factory/__init__.py +0 -0
  106. corems/transient/input/__init__.py +0 -0
  107. corems/transient/input/brukerSolarix.py +461 -0
  108. corems/transient/input/midasDatFile.py +172 -0
  109. corems-4.0.0.dist-info/METADATA +475 -0
  110. corems-4.0.0.dist-info/RECORD +171 -0
  111. corems-4.0.0.dist-info/WHEEL +5 -0
  112. corems-4.0.0.dist-info/licenses/LICENSE +22 -0
  113. corems-4.0.0.dist-info/top_level.txt +4 -0
  114. examples/archive/scripts/CoreMS_tutorial.py +94 -0
  115. examples/archive/scripts/DI HR-MS Halogens Bruker.py +196 -0
  116. examples/archive/scripts/DI HR-MS MassList.py +385 -0
  117. examples/archive/scripts/GC-MS MetabRef.py +213 -0
  118. examples/archive/scripts/GC-MS NetCDF.py +217 -0
  119. examples/archive/scripts/HR-MS Thermo Raw 21T.py +136 -0
  120. examples/archive/scripts/LC-ICPMS_metal_peaks.py +297 -0
  121. examples/archive/scripts/LCMS-Thermo.py +460 -0
  122. examples/archive/scripts/LCMS_isotopes.py +283 -0
  123. examples/archive/scripts/MSParams_example.py +21 -0
  124. examples/archive/scripts/Molecular Formula Data Aggreation.py +84 -0
  125. examples/archive/scripts/Single Mz Search.py +69 -0
  126. examples/test_notebooks.py +145 -0
  127. ext_lib/ChemstationMSFileReader.dll +0 -0
  128. ext_lib/ChemstationMSFileReader.xml +126 -0
  129. ext_lib/RawFileReaderLicense.doc +0 -0
  130. ext_lib/ThermoFisher.CommonCore.BackgroundSubtraction.dll +0 -0
  131. ext_lib/ThermoFisher.CommonCore.BackgroundSubtraction.xml +2307 -0
  132. ext_lib/ThermoFisher.CommonCore.Data.dll +0 -0
  133. ext_lib/ThermoFisher.CommonCore.Data.xml +28974 -0
  134. ext_lib/ThermoFisher.CommonCore.MassPrecisionEstimator.dll +0 -0
  135. ext_lib/ThermoFisher.CommonCore.MassPrecisionEstimator.xml +241 -0
  136. ext_lib/ThermoFisher.CommonCore.RawFileReader.dll +0 -0
  137. ext_lib/ThermoFisher.CommonCore.RawFileReader.xml +31174 -0
  138. ext_lib/__init__.py +0 -0
  139. ext_lib/dotnet/OpenMcdf.Extensions.dll +0 -0
  140. ext_lib/dotnet/OpenMcdf.dll +0 -0
  141. ext_lib/dotnet/OpenMcdf.xml +1154 -0
  142. ext_lib/dotnet/System.IO.FileSystem.AccessControl.dll +0 -0
  143. ext_lib/dotnet/System.IO.FileSystem.AccessControl.xml +506 -0
  144. ext_lib/dotnet/System.Security.AccessControl.dll +0 -0
  145. ext_lib/dotnet/System.Security.AccessControl.xml +2043 -0
  146. ext_lib/dotnet/System.Security.Principal.Windows.dll +0 -0
  147. ext_lib/dotnet/System.Security.Principal.Windows.xml +1011 -0
  148. ext_lib/dotnet/ThermoFisher.CommonCore.BackgroundSubtraction.dll +0 -0
  149. ext_lib/dotnet/ThermoFisher.CommonCore.BackgroundSubtraction.xml +2307 -0
  150. ext_lib/dotnet/ThermoFisher.CommonCore.Data.dll +0 -0
  151. ext_lib/dotnet/ThermoFisher.CommonCore.Data.xml +29148 -0
  152. ext_lib/dotnet/ThermoFisher.CommonCore.MassPrecisionEstimator.dll +0 -0
  153. ext_lib/dotnet/ThermoFisher.CommonCore.MassPrecisionEstimator.xml +241 -0
  154. ext_lib/dotnet/ThermoFisher.CommonCore.RawFileReader.dll +0 -0
  155. ext_lib/dotnet/ThermoFisher.CommonCore.RawFileReader.xml +31492 -0
  156. ext_lib/version +18 -0
  157. support_code/atom_parsers/AtomsDescription.py +359 -0
  158. support_code/atom_parsers/CreateAtomsDescription.py +56 -0
  159. support_code/nmdc/filefinder.py +90 -0
  160. support_code/nmdc/lipidomics/lipidomics_workflow.py +748 -0
  161. support_code/nmdc/lipidomics/manifest_examples.py +49 -0
  162. support_code/nmdc/metabolomics/gcms_workflow.py +158 -0
  163. support_code/nmdc/metabolomics/lcms_metabolomics_targeted_search.py +59 -0
  164. support_code/nmdc/metabolomics/lcms_metabolomics_workflow.py +248 -0
  165. support_code/nmdc/metabolomics/metabolomics_collection.py +628 -0
  166. support_code/nmdc/metadata/dms_api.py +42 -0
  167. support_code/nmdc/nom/archived_scripts/nmdc_metadata_gen.py +288 -0
  168. support_code/nmdc/nom/archived_scripts/nom_grow_workflow.py +209 -0
  169. support_code/nmdc/nom/nom_workflow.py +312 -0
  170. support_code/windows_only_importers/BrukerCompassXtract.py +180 -0
  171. support_code/windows_only_importers/ThermoMSFileReader.py +405 -0
@@ -0,0 +1,2307 @@
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+ <?xml version="1.0"?>
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+ <doc>
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+ <assembly>
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+ <name>ThermoFisher.CommonCore.BackgroundSubtraction</name>
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+ </assembly>
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+ <members>
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+ <member name="T:ThermoFisher.CommonCore.BackgroundSubtraction.BackgroundSubtractionSettings">
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+ <summary>
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+ Settings for the background subtraction algorithm.
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+ </summary>
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+ </member>
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+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.BackgroundSubtractionSettings.Range1EndTime">
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+ <summary>
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+ Gets or sets Background range 1 end time.
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+ </summary>
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+ </member>
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+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.BackgroundSubtractionSettings.Range1StartTime">
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+ <summary>
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+ Gets or sets Background range 1 start time.
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+ </summary>
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+ </member>
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+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.BackgroundSubtractionSettings.Range2EndTime">
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+ <summary>
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+ Gets or sets Background range 2 end time.
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+ </summary>
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+ </member>
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+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.BackgroundSubtractionSettings.Range2StartTime">
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+ <summary>
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+ Gets or sets Background range 2 start time.
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+ </summary>
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+ </member>
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+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.BackgroundSubtractionSettings.SelectedRange1">
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+ <summary>
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+ Gets or sets a value indicating whether Background range 1 will be used.
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+ </summary>
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+ </member>
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+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.BackgroundSubtractionSettings.SelectedRange2">
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+ <summary>
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+ Gets or sets a value indicating whether Background range 1 will be used.
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+ </summary>
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+ </member>
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+ <member name="T:ThermoFisher.CommonCore.BackgroundSubtraction.BackgroundSubtractor">
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+ <summary>
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+ Computes and returns the average subtracted scan
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+ </summary>
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+ </member>
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+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.BackgroundSubtractor.Averager">
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+ <summary>
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+ Gets Averager.
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+ </summary>
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+ </member>
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+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.BackgroundSubtractor.GetForeGroundAvgScan(System.Double,System.Double)">
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+ <summary>
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+ Calculate the foreground average scan.
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+ </summary>
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+ <param name="startTime">
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+ The start time.
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+ </param>
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+ <param name="endTime">
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+ The end time.
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+ </param>
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+ <returns>
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+ The averaged scan
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+ </returns>
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+ </member>
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+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.BackgroundSubtractor.GetBackGroundAverageScan(ThermoFisher.CommonCore.BackgroundSubtraction.BackgroundSubtractionSettings)">
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+ <summary>
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+ Calculate a background average scan.
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+ </summary>
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+ <param name="backSettings">
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+ The background subtraction settings.
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+ </param>
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+ <returns>
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+ The averaged background
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+ </returns>
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+ </member>
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+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.BackgroundSubtractor.GetScanStatistics(ThermoFisher.CommonCore.Data.Interfaces.IRawDataPlus,System.Int32,System.Int32,System.String)">
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+ <summary>
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+ Get scan statistics.
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+ </summary>
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+ <param name="plus">
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+ The plus.
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+ </param>
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+ <param name="start">
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+ The start scan.
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+ </param>
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+ <param name="end">
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+ The end scan.
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+ </param>
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+ <param name="filter">
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+ The scan filter.
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+ </param>
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+ </member>
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+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.BackgroundSubtractor.GetBackgroundSubtraction(ThermoFisher.CommonCore.Data.Interfaces.IRawData,System.String,ThermoFisher.CommonCore.BackgroundSubtraction.BackgroundSubtractionSettings,System.Double,System.Double)">
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+ <summary>
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+ Computes the average scan and then subtracts the background average scan and
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+ return the average subtracted scan.
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+ </summary>
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+ <param name="rawFile">
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+ Raw file to read scans based on time.
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+ </param>
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+ <param name="filter">
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+ scan filter
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+ </param>
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+ <param name="backSettings">
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+ Background Information.
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+ </param>
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+ <param name="startTime">
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+ Foreground StartTime.
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+ </param>
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+ <param name="endTime">
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+ Foreground EndTime.
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+ </param>
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+ <returns>
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+ Scan object containing the subtracted scan.
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+ </returns>
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+ </member>
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+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.BackgroundSubtractor.GetBackgroundSubtraction(ThermoFisher.CommonCore.Data.Interfaces.IRawData,System.String,ThermoFisher.CommonCore.BackgroundSubtraction.BackgroundSubtractionSettings,ThermoFisher.CommonCore.Data.Business.Scan)">
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+ <summary>
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+ Computes the average scan and then subtracts the background average scan and
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+ return the average subtracted scan.
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+ </summary>
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+ <param name="rawFile">
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+ Raw file to read scans based on time.
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+ </param>
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+ <param name="filter">
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+ scan filter
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+ </param>
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+ <param name="backSettings">
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+ Background Information.
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+ </param>
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+ <param name="foreAverageScan">
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+ Scan which data is subtracted from
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+ </param>
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+ <returns>
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+ The subtracted scan.
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+ </returns>
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+ </member>
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+ <member name="T:ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint">
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+ <summary>
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+ This internal class is used to capture a point in the centroid scan.
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+ It is specific to the algorithm (internal)
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+ as it includes values such as "index" used for certain sorting features.
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+ Also:
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+ Noise and baseline values are not included in this data structure.
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+ </summary>
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+ </member>
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+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint.Position">
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+ <summary>
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+ Gets or sets the mass to charge ratio
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+ </summary>
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+ </member>
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+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint.Intensity">
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+ <summary>
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+ Gets or sets the intensity
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+ </summary>
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+ </member>
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+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint.Resolution">
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+ <summary>
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+ Gets or sets the resolution
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+ </summary>
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+ </member>
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+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint.Charge">
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+ <summary>
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+ Gets or sets the charge
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+ </summary>
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+ </member>
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+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint.Index">
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+ <summary>
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+ Gets or sets the index into the mass ordered list
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+ </summary>
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+ </member>
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+ <member name="T:ThermoFisher.CommonCore.BackgroundSubtraction.ChargeResult">
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+ <summary>
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+ The charge result, represents a proposed set of isotopes
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+ which have a charge
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+ </summary>
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+ </member>
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+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.ChargeResult.Charge">
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+ <summary>
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+ Gets or sets the charge.
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+ </summary>
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+ </member>
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+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.ChargeResult.Isotopes">
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+ <summary>
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+ Gets or sets the isotopes.
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+ </summary>
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+ </member>
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+ <member name="T:ThermoFisher.CommonCore.BackgroundSubtraction.NamespaceDoc">
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+ <summary>
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+ This namespace contains code related to averaging and background
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+ subtraction of scans. When data is available via the IRawDataPlus interface
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+ it is often simpler to use these features by extension methods on IRawDataPlus
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+ which are published in the CommonCore.Data namespace, in the Extensions class.
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+ </summary>
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+ </member>
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+ <member name="T:ThermoFisher.CommonCore.BackgroundSubtraction.NoisePackets">
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+ <summary>
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+ The noise packets.
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+ </summary>
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+ </member>
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+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.NoisePackets.Mass">
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+ <summary>
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+ Gets or sets the mass.
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+ </summary>
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+ </member>
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+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.NoisePackets.Noise">
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+ <summary>
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+ Gets or sets the noise.
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+ </summary>
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+ </member>
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+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.NoisePackets.BaseLine">
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+ <summary>
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+ Gets or sets the base line.
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+ </summary>
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+ </member>
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+ <member name="T:ThermoFisher.CommonCore.BackgroundSubtraction.PattersonChargeCalculator">
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+ <summary>
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+ <code>
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+ This is a variant of the Patterson algorithm for calculating the charge from
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+ a given set of measured points in a mass segment. The original algorithm
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+ operates on profile points. Because this degrades the performance of the
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+ algorithm significantly for FTMS data (due to their high sampling rate), this
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+ variant operates on the detected centroids in a given mass segment instead.
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+
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+ The algorithm steps through the given centroid segment and calculates the
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+ corresponding charge state for each two neighbors in the segment from their
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+ mass distance. The calculation is made according to:
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+
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+ charge_i,n = dM_iso / (m(i+n) - m(i))
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+
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+ where dM_iso is the general average delta mass between two isotopic peaks.
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+
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+ For each calculated charge a score is calculated according to:
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+
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+ score_i,n = y(i+n) * y(i) / y2
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+
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+ where y(i), and y(i+n) are the intensities of the i-th, and the i-th plus one
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+ centroid, respectively, and y2 is the intensity of the most intense centroid
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+ in between them.
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+
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+ All calculated scores are multiplied to the corresponding entry in the
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+ provided charge map.
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+
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+ The number of comparisons done in the Patterson charge calculation increases
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+ with the square of the number of centroids contained in the segment (exactly
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+ this is 0.5 * n * (n-1). To speed up the Patterson charge calculation in
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+ those cases where we have a large number of centroids, an intensity threshold
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+ is calculated that limits the number of centroid whose intensity is lying
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+ above. The ratio behind this is, that the more intense peaks should be the
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+ more important ones for the isotopic cluster.
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+
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+
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+ POSSIBLE ENHANCEMENTS:
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+
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+ Currently the algorithm does not make benefit of the specific centroids that
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+ have contributed to the score of a certain charge state in the charge map.
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+ This information is available, but thrown away once that a charge is entered
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+ into the map. After determining the charge we have to identify the isotopic
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+ cluster to which the charge should be applied. In this step we need again
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+ the information about the position of the peaks that make up the isotopic
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+ cluster. Thus is might be beneficial if we would combine both.
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+ </code>
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+ </summary>
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+ </member>
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+ <member name="F:ThermoFisher.CommonCore.BackgroundSubtraction.PattersonChargeCalculator.AverageIsotopicDelta">
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+ <summary>
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+ The average isotopic delta.
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+ </summary>
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+ </member>
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+ <member name="F:ThermoFisher.CommonCore.BackgroundSubtraction.PattersonChargeCalculator.AverageIsotopicDeltaDeviation">
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+ <summary>
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+ The average isotopic delta deviation.
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+ </summary>
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+ </member>
276
+ <member name="F:ThermoFisher.CommonCore.BackgroundSubtraction.PattersonChargeCalculator.ChargeMapDensity">
277
+ <summary>
278
+ The charge map density.
279
+ </summary>
280
+ </member>
281
+ <member name="F:ThermoFisher.CommonCore.BackgroundSubtraction.PattersonChargeCalculator.DeltaCharge">
282
+ <summary>
283
+ The delta charge.
284
+ </summary>
285
+ </member>
286
+ <member name="F:ThermoFisher.CommonCore.BackgroundSubtraction.PattersonChargeCalculator.MaxCentroidsForPattersonCharge">
287
+ <summary>
288
+ The max centroids for patterson charge.
289
+ </summary>
290
+ </member>
291
+ <member name="F:ThermoFisher.CommonCore.BackgroundSubtraction.PattersonChargeCalculator.MaxChargeState">
292
+ <summary>
293
+ The max charge state.
294
+ </summary>
295
+ </member>
296
+ <member name="F:ThermoFisher.CommonCore.BackgroundSubtraction.PattersonChargeCalculator.PattersonHighChargeUpscaleFactor">
297
+ <summary>
298
+ The patterson high charge upscale factor.
299
+ </summary>
300
+ </member>
301
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.PattersonChargeCalculator.#ctor">
302
+ <summary>
303
+ Initializes a new instance of the <see cref="T:ThermoFisher.CommonCore.BackgroundSubtraction.PattersonChargeCalculator"/> class.
304
+ </summary>
305
+ </member>
306
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.PattersonChargeCalculator.CalculatePattersonCharge(System.Collections.Generic.List{ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint},System.Int32,System.Int32,System.Double,System.Double)">
307
+ <summary>
308
+ Calculates a distribution of possible charge states based upon
309
+ the pairwise distances between the centroid peaks.
310
+ </summary>
311
+ <param name="centroids">
312
+ data for scan
313
+ </param>
314
+ <param name="beginRangeIndex">
315
+ The start of the centroid segment to analyze.
316
+ </param>
317
+ <param name="endRangeIndex">
318
+ The end of the centroid segment to analyze.
319
+ </param>
320
+ <param name="profileSpacing">
321
+ The spacing of profile points. This spacing is used to calculate the maximum theoretical charge for which the isotopic pattern could be resolved.
322
+ </param>
323
+ <param name="massAccuracy">
324
+ The mass accuracy to apply for the identification of the isotopic cluster peaks.
325
+ </param>
326
+ <returns>
327
+ The calculated patterson charge.
328
+ </returns>
329
+ </member>
330
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.PattersonChargeCalculator.FastMax(System.Double[])">
331
+ <summary>
332
+ Find the max value in an array of doubles.
333
+ (don't use slow LINQ extension Max() )
334
+ </summary>
335
+ <param name="arrayOfDoubles">Numbers to examine</param>
336
+ <returns>max, or 0 if empty</returns>
337
+ </member>
338
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.PattersonChargeCalculator.CalculateIntensityThreshold(System.Int32,System.Collections.Generic.List{ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint},System.Int32,System.Int32)">
339
+ <summary>
340
+ Calculate an intensity threshold for a given range of centroids.
341
+ </summary>
342
+ <param name="maxCentroidsAboveThreshold">
343
+ The maximum number of centroids that should lie above the calculated threshold.
344
+ </param>
345
+ <param name="centroids">
346
+ data for scan
347
+ </param>
348
+ <param name="beginRangeIndex">
349
+ begin of the centroid
350
+ </param>
351
+ <param name="endRangeIndex">
352
+ end of the centroid
353
+ </param>
354
+ <returns>
355
+ The calculated intensity threshold.
356
+ </returns>
357
+ </member>
358
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.PattersonChargeCalculator.FindCount(System.Collections.Generic.List{ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint},System.Int32,System.Int32,System.Double)">
359
+ <summary>
360
+ Finds the count of values above the threshold
361
+ </summary>
362
+ <param name="centroids">
363
+ List of Centroids
364
+ </param>
365
+ <param name="startIndex">
366
+ Start of array slice to analyze
367
+ </param>
368
+ <param name="endIndex">
369
+ End of array slice to analyze
370
+ </param>
371
+ <param name="intensityThreshold">The smallest counted value
372
+ </param>
373
+ <returns>
374
+ The count above threshold
375
+ </returns>
376
+ </member>
377
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.PattersonChargeCalculator.GetChargeMapIndexForCharge(System.Double)">
378
+ <summary>
379
+ Get the charge map index for a specific charge.
380
+ </summary>
381
+ <param name="charge">
382
+ The charge.
383
+ </param>
384
+ <returns>
385
+ The charge map index for this charge.
386
+ </returns>
387
+ </member>
388
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.PattersonChargeCalculator.IndexOfMax(System.Double[])">
389
+ <summary>
390
+ Find the index of max value in an array of doubles
391
+ </summary>
392
+ <param name="arrayOfDoubles">Numbers to examine</param>
393
+ <returns>Index of max, or -1 if list is empty</returns>
394
+ </member>
395
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.PattersonChargeCalculator.NormalizeChargeMap(System.Double[])">
396
+ <summary>
397
+ Smooth, normalize and transfer the local map to the result charge map.
398
+ </summary>
399
+ <param name="localChargeMap">
400
+ The local charge map.
401
+ </param>
402
+ <returns>
403
+ The smoothed map.
404
+ </returns>
405
+ </member>
406
+ <member name="T:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator">
407
+ <summary>
408
+ The peak charge calculator.
409
+ Calculates charge for one peak in the centroid list.
410
+ </summary>
411
+ </member>
412
+ <member name="F:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.AverageIsotopicDelta">
413
+ <summary>
414
+ The average isotopic delta.
415
+ </summary>
416
+ </member>
417
+ <member name="F:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.AverageIsotopicDeltaDeviation">
418
+ <summary>
419
+ The average isotopic delta deviation.
420
+ </summary>
421
+ </member>
422
+ <member name="F:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.ChargeEvaluationScoreSepartion">
423
+ <summary>
424
+ The charge evaluation score separation.
425
+ </summary>
426
+ </member>
427
+ <member name="F:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.ChargeEvaluationTolerance">
428
+ <summary>
429
+ The charge evaluation tolerance.
430
+ </summary>
431
+ </member>
432
+ <member name="F:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.ChargeMapDensity">
433
+ <summary>
434
+ The charge map density.
435
+ </summary>
436
+ </member>
437
+ <member name="F:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.DefaultMassAccuracy">
438
+ <summary>
439
+ The default mass accuracy. PPM.
440
+ </summary>
441
+ </member>
442
+ <member name="F:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.DeltaCharge">
443
+ <summary>
444
+ The delta charge.
445
+ </summary>
446
+ </member>
447
+ <member name="F:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.MaxHighMassRangeForChargeDetermination">
448
+ <summary>
449
+ The max high mass range for charge determination.
450
+ </summary>
451
+ </member>
452
+ <member name="F:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.MaxIsotopicPeaksPerCluster">
453
+ <summary>
454
+ The max isotopic peaks per cluster.
455
+ </summary>
456
+ </member>
457
+ <member name="F:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.MaxLowMassRangeForChargeDetermination">
458
+ <summary>
459
+ The max low mass range for charge determination.
460
+ </summary>
461
+ </member>
462
+ <member name="F:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.MaxOrder">
463
+ <summary>
464
+ The max order for FT.
465
+ </summary>
466
+ </member>
467
+ <member name="F:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.MinOrder">
468
+ <summary>
469
+ The min order for FT.
470
+ </summary>
471
+ </member>
472
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.#ctor">
473
+ <summary>
474
+ Initializes a new instance of the <see cref="T:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator" /> class.
475
+ Default constructor
476
+ </summary>
477
+ </member>
478
+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.MassAccuracy">
479
+ <summary>
480
+ Gets or sets the mass accuracy, in PPM. Default 5 PPM.
481
+ </summary>
482
+ </member>
483
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.CentroidBegin(System.Collections.Generic.List{ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint},ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.CentroidPositionComparer,ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint)">
484
+ <summary>
485
+ Find index of first mass in range.
486
+ </summary>
487
+ <param name="massSortedCentroidList">
488
+ The mass sorted centroid list.
489
+ </param>
490
+ <param name="centroidPositionComparer">
491
+ The centroid position comparer.
492
+ </param>
493
+ <param name="lowerCentroid">
494
+ The lower centroid.
495
+ </param>
496
+ <returns>
497
+ The index of first mass in range.
498
+ </returns>
499
+ </member>
500
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.CalculateChargeForPeak(ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.ProfileData,System.Collections.Generic.List{ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint},ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.CentroidPositionComparer,ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint)">
501
+ <summary>
502
+ Calculate charge for peak.
503
+ </summary>
504
+ <param name="segmentList">
505
+ The segment list.
506
+ </param>
507
+ <param name="massSortedCentroidList">
508
+ The mass sorted centroid list.
509
+ </param>
510
+ <param name="centroidPositionComparer">
511
+ The centroid position comparer.
512
+ </param>
513
+ <param name="centroid">
514
+ The peak whose charge is needed.
515
+ </param>
516
+ <returns>
517
+ The <see cref="T:ThermoFisher.CommonCore.BackgroundSubtraction.ChargeResult"/>.
518
+ </returns>
519
+ </member>
520
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.CalculateChargeMapScores(System.Double[],System.Int32,System.Double,System.Double[])">
521
+ <summary>
522
+ The calculate charge map scores.
523
+ </summary>
524
+ <param name="fftVector">
525
+ The FFT vector.
526
+ </param>
527
+ <param name="halfSize">
528
+ The half size.
529
+ </param>
530
+ <param name="fftSpacing">
531
+ The FFT spacing.
532
+ </param>
533
+ <param name="localChargeMap">
534
+ The local charge map.
535
+ </param>
536
+ </member>
537
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.CalculateComplexModulus(System.Double[],System.Int32)">
538
+ <summary>
539
+ The calculate complex modulus.
540
+ </summary>
541
+ <param name="fftVector">
542
+ The FFT vector.
543
+ </param>
544
+ <param name="halfSize">
545
+ The half size.
546
+ </param>
547
+ </member>
548
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.CalculateFftCharge(System.Double[],ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.ProfileData,System.Int32,System.Int32,System.Double)">
549
+ <summary>
550
+ Calculates a distribution of possible charge states based upon
551
+ an FFT analysis of the input profile spectrum.
552
+ </summary>
553
+ <param name="chargeMap">
554
+ charge map object to fill the scores for the Patterson calculation info
555
+ </param>
556
+ <param name="segments">
557
+ Profile data to be analyzed
558
+ </param>
559
+ <param name="startIndex">
560
+ start of the profile segment to analyze
561
+ </param>
562
+ <param name="endIndex">
563
+ end of the profile segment to analyze.
564
+ </param>
565
+ <param name="profileSpacing">
566
+ The spacing of profile points. This spacing is used to calculate the maximum theoretical charge
567
+ for which the isotopic pattern could be resolved.
568
+ </param>
569
+ <returns>
570
+ The map
571
+ </returns>
572
+ </member>
573
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.CentroidEnd(System.Collections.Generic.List{ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint},ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.CentroidPositionComparer,ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint)">
574
+ <summary>
575
+ Find the centroid end.
576
+ </summary>
577
+ <param name="massSortedCentroidList">
578
+ The mass sorted centroid list.
579
+ </param>
580
+ <param name="centroidPositionComparer">
581
+ The centroid position comparer.
582
+ </param>
583
+ <param name="upperCentroid">
584
+ The upper centroid.
585
+ </param>
586
+ <returns>
587
+ The centroid end.
588
+ </returns>
589
+ </member>
590
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.EvaluateChargeMap(System.Double[])">
591
+ <summary>
592
+ Evaluate the given charge map and report the best scored charge
593
+ if it is both, valid and significant.
594
+ </summary>
595
+ <param name="chargeMapList">
596
+ charge map list to evaluate.
597
+ </param>
598
+ <returns>
599
+ highest scored charge in the map
600
+ </returns>
601
+ </member>
602
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.FindProfileSpacing(ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.ProfileData,System.Int32,System.Int32)">
603
+ <summary>
604
+ find profile spacing.
605
+ </summary>
606
+ <param name="segmentList">
607
+ The segment list.
608
+ </param>
609
+ <param name="begin">
610
+ The begin.
611
+ </param>
612
+ <param name="end">
613
+ The end.
614
+ </param>
615
+ <returns>
616
+ The profile spacing.
617
+ </returns>
618
+ </member>
619
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.IdentifyIsotopicCluster(System.Collections.Generic.List{ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint},System.Int32,System.Int32,System.Double)">
620
+ <summary>
621
+ Identifies a possible isotopic cluster.
622
+ </summary>
623
+ <param name="centroidList">
624
+ The list of centroids to process
625
+ </param>
626
+ <param name="centerPointer">
627
+ The center of the isotopic cluster to identify
628
+ </param>
629
+ <param name="charge">
630
+ The charge of the isotopic cluster.
631
+ </param>
632
+ <param name="massAccuracy">
633
+ The mass accuracy to apply for the identification of the isotopic cluster peaks.
634
+ </param>
635
+ <returns>
636
+ The identify isotopic cluster and assign charge.
637
+ </returns>
638
+ </member>
639
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.IndexOfMax(System.Double[],System.Int32,System.Int32)">
640
+ <summary>
641
+ The index of max element.
642
+ </summary>
643
+ <param name="listofDoubles">
644
+ The list of doubles.
645
+ </param>
646
+ <param name="from">
647
+ The from.
648
+ </param>
649
+ <param name="to">
650
+ The to.
651
+ </param>
652
+ <returns>
653
+ The index.
654
+ </returns>
655
+ </member>
656
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.IndexOfMax(System.Double[])">
657
+ <summary>
658
+ Find the index of max value in a list of doubles
659
+ </summary>
660
+ <param name="listofDoubles">Numbers to examine</param>
661
+ <returns>Index of max, or -1 if list is empty</returns>
662
+ </member>
663
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.IndexOfMinimum(System.Double[],System.Int32,System.Int32)">
664
+ <summary>
665
+ Gets the index of minimum.
666
+ </summary>
667
+ <param name="listofDoubles">
668
+ The list of doubles.
669
+ </param>
670
+ <param name="from">
671
+ The from index.
672
+ </param>
673
+ <param name="to">
674
+ The to index.
675
+ </param>
676
+ <returns>
677
+ The index of min.
678
+ </returns>
679
+ </member>
680
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.LookAboveCenterMass(System.Collections.Generic.List{ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint},System.Int32,System.Int32,System.Int32,System.Collections.Generic.List{System.Int32},System.Collections.Generic.List{System.Int32},System.Double,System.Double,System.Double)">
681
+ <summary>
682
+ Look above center mass.
683
+ </summary>
684
+ <param name="centroidList">
685
+ The centroid list.
686
+ </param>
687
+ <param name="charge">
688
+ The charge.
689
+ </param>
690
+ <param name="endPointer">
691
+ The end pointer.
692
+ </param>
693
+ <param name="centerPointer">
694
+ The center pointer.
695
+ </param>
696
+ <param name="isotopes">
697
+ The isotopes.
698
+ </param>
699
+ <param name="tempIsotopes">
700
+ The temp isotopes.
701
+ </param>
702
+ <param name="maxStep">
703
+ The max step.
704
+ </param>
705
+ <param name="massAccuracy">
706
+ The mass accuracy.
707
+ </param>
708
+ <param name="minStep">
709
+ The min step.
710
+ </param>
711
+ </member>
712
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.LookBelowCenterMass(System.Collections.Generic.List{ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint},System.Int32,System.Int32,System.Int32,System.Collections.Generic.List{System.Int32},System.Collections.Generic.List{System.Int32},System.Double,System.Double,System.Double)">
713
+ <summary>
714
+ Look below the center mass.
715
+ </summary>
716
+ <param name="centroidList">
717
+ The centroid list.
718
+ </param>
719
+ <param name="charge">
720
+ The charge.
721
+ </param>
722
+ <param name="beginPointer">
723
+ The begin pointer.
724
+ </param>
725
+ <param name="centerPointer">
726
+ The center pointer.
727
+ </param>
728
+ <param name="isotopes">
729
+ The isotopes.
730
+ </param>
731
+ <param name="tempIsotopes">
732
+ The temp isotopes.
733
+ </param>
734
+ <param name="maxStep">
735
+ The max step.
736
+ </param>
737
+ <param name="massAccuracy">
738
+ The mass accuracy.
739
+ </param>
740
+ <param name="minStep">
741
+ The min step.
742
+ </param>
743
+ </member>
744
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.LowerBound(ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.ProfileData,System.Double)">
745
+ <summary>
746
+ Lower bound. This method returns the first value which is within range
747
+ </summary>
748
+ <param name="segmentList">
749
+ The segment list.
750
+ </param>
751
+ <param name="lower">
752
+ The lower.
753
+ </param>
754
+ <returns>
755
+ The lower bound.
756
+ </returns>
757
+ </member>
758
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.NormalizeChargeMap(System.Double[],System.Double[])">
759
+ <summary>
760
+ Normalize the charge map.
761
+ </summary>
762
+ <param name="chargeMap">
763
+ The charge map.
764
+ </param>
765
+ <param name="localChargeMap">
766
+ The local charge map.
767
+ </param>
768
+ </member>
769
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.UpperBound(ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.ProfileData,System.Double)">
770
+ <summary>
771
+ Upper bound. This method returns the first value which is out of range
772
+ </summary>
773
+ <param name="segmentList">
774
+ The segment list.
775
+ </param>
776
+ <param name="upper">
777
+ The upper mass limit.
778
+ </param>
779
+ <returns>
780
+ The upper bound.
781
+ </returns>
782
+ </member>
783
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.PeakChargeCalculator.CalculateCharge(ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.ProfileData,System.Collections.Generic.List{ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint},System.Int32,System.Int32,System.Double,System.Int32,System.Double,System.Int32)">
784
+ <summary>
785
+ Calculate the charge.
786
+ </summary>
787
+ <param name="segmentList">
788
+ The segment list.
789
+ </param>
790
+ <param name="massSortedCentroidList">
791
+ The mass sorted centroid list.
792
+ </param>
793
+ <param name="end">
794
+ The end.
795
+ </param>
796
+ <param name="begin">
797
+ The begin.
798
+ </param>
799
+ <param name="profileSpacing">
800
+ The profile spacing.
801
+ </param>
802
+ <param name="centroidBegin">
803
+ The centroid begin.
804
+ </param>
805
+ <param name="massAccuracy">
806
+ The mass accuracy.
807
+ </param>
808
+ <param name="centroidEnd">
809
+ The centroid end.
810
+ </param>
811
+ <returns>
812
+ The calculated charge.
813
+ </returns>
814
+ </member>
815
+ <member name="T:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAverager">
816
+ <summary>
817
+ This class owns and manages a Scan that is produced by averaging a list of scans.
818
+ </summary>
819
+ </member>
820
+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAverager.RawFilePlus">
821
+ <summary>
822
+ Gets the raw file plus.
823
+ </summary>
824
+ </member>
825
+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAverager.ScanCreator">
826
+ <summary>
827
+ Gets or sets the scan reader.
828
+ </summary>
829
+ </member>
830
+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAverager.CacheLimit">
831
+ <summary>
832
+ Gets or sets the limit to the number of scans which may be kept in a cache.
833
+ This is valuable when many scan averages are requested from a raw file, with overlapping scan ranges.
834
+ </summary>
835
+ </member>
836
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAverager.FromFile(ThermoFisher.CommonCore.Data.Interfaces.IRawData,System.Int32)">
837
+ <summary>
838
+ Factory Method to return the IScanAverage interface.
839
+ </summary>
840
+ <param name="data">
841
+ Access to the raw data, to read the scans.
842
+ </param>
843
+ <param name="cacheLimit">
844
+ Permits the FT averaging algorithm to cache a number of scans. Default 20
845
+ </param>
846
+ <returns>
847
+ An interface to average scans.
848
+ </returns>
849
+ </member>
850
+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAverager.FtOptions">
851
+ <summary>
852
+ Gets or sets options For FT or Orbitrap data.
853
+ </summary>
854
+ </member>
855
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAverager.GetAverageScanInTimeRange(System.Double,System.Double,System.String)">
856
+ <summary>
857
+ Gets the average scan between the given times.
858
+ Mass tolerance is taken from default values in the raw file
859
+ If "PermitRedirection" and the supplied raw file reader supports IScanAverage,
860
+ then the averaging is performed by the file reading tool.
861
+ </summary>
862
+ <param name="startTime">
863
+ start time
864
+ </param>
865
+ <param name="endTime">
866
+ end time
867
+ </param>
868
+ <param name="filter">
869
+ filter string
870
+ </param>
871
+ <returns>
872
+ returns the averaged scan.
873
+ </returns>
874
+ </member>
875
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAverager.GetAverageScanInTimeRange(System.Double,System.Double,System.String,System.Double,ThermoFisher.CommonCore.Data.Business.ToleranceMode)">
876
+ <summary>
877
+ Gets the average scan between the given times.
878
+ If "PermitRedirection" and the supplied raw file reader supports IScanAverage,
879
+ then the averaging is performed by the file reading tool.
880
+ </summary>
881
+ <param name="startTime">
882
+ start time
883
+ </param>
884
+ <param name="endTime">
885
+ end time
886
+ </param>
887
+ <param name="filter">
888
+ filter string
889
+ </param>
890
+ <param name="tolerance">
891
+ mass tolerance
892
+ </param>
893
+ <param name="toleranceMode">
894
+ unit of tolerance
895
+ </param>
896
+ <returns>
897
+ returns the averaged scan.
898
+ </returns>
899
+ </member>
900
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAverager.ScanRangeFromTimeRange(System.Tuple{System.Double,System.Double})">
901
+ <summary>
902
+ Convert a time range to a scan range
903
+ </summary>
904
+ <param name="timeRange">
905
+ The time range.
906
+ </param>
907
+ <returns>
908
+ The scan range.
909
+ </returns>
910
+ </member>
911
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAverager.AverageScanInScanRange(System.String,System.Double,ThermoFisher.CommonCore.Data.Business.ToleranceMode,System.Tuple{System.Int32,System.Int32})">
912
+ <summary>
913
+ Average scan in a given scan range.
914
+ </summary>
915
+ <param name="filter">
916
+ The filter.
917
+ </param>
918
+ <param name="tolerance">
919
+ The tolerance.
920
+ </param>
921
+ <param name="toleranceMode">
922
+ The tolerance mode.
923
+ </param>
924
+ <param name="scans">
925
+ The start scan (Item1) and end scan (Item2).
926
+ </param>
927
+ <returns>
928
+ The average of the scans in range which match the filter.
929
+ </returns>
930
+ </member>
931
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAverager.GetAverageScanInScanRange(System.Int32,System.Int32,System.String)">
932
+ <summary>
933
+ Gets the average scan between the given times.
934
+ Mass tolerance is taken from default values in the raw file
935
+ If "PermitRedirection" and the supplied raw file reader supports IScanAverage,
936
+ then the averaging is performed by the file reading tool.
937
+ </summary>
938
+ <param name="startScan">
939
+ start scan
940
+ </param>
941
+ <param name="endScan">
942
+ end scan
943
+ </param>
944
+ <param name="filter">
945
+ filter string
946
+ </param>
947
+ <returns>
948
+ returns the averaged scan.
949
+ </returns>
950
+ </member>
951
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAverager.GetAverageScanInScanRange(System.Int32,System.Int32,System.String,System.Double,ThermoFisher.CommonCore.Data.Business.ToleranceMode)">
952
+ <summary>
953
+ Gets the average scan between the given times.
954
+ If "PermitRedirection" and the supplied raw file reader supports IScanAverage,
955
+ then the averaging is performed by the file reading tool.
956
+ </summary>
957
+ <param name="startScan">
958
+ start scan
959
+ </param>
960
+ <param name="endScan">
961
+ end scan
962
+ </param>
963
+ <param name="filter">
964
+ filter string
965
+ </param>
966
+ <param name="tolerance">
967
+ mass tolerance
968
+ </param>
969
+ <param name="toleranceMode">
970
+ unit of tolerance
971
+ </param>
972
+ <returns>
973
+ returns the averaged scan.
974
+ </returns>
975
+ </member>
976
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAverager.AverageSpectra(System.Collections.Generic.List{ThermoFisher.CommonCore.Data.Business.ScanStatistics})">
977
+ <summary>
978
+ Calculates the average spectra based upon the list supplied.
979
+ If "PermitRedirection" and the supplied raw file reader supports IScanAverage,
980
+ then the averaging is performed by the file reading tool.
981
+ </summary>
982
+ <param name="scanStatsList">
983
+ list of ScanStatistics
984
+ </param>
985
+ <returns>
986
+ The average of all scans in the list
987
+ </returns>
988
+ </member>
989
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAverager.#ctor(ThermoFisher.CommonCore.Data.Interfaces.IRawData)">
990
+ <summary>
991
+ Initializes a new instance of the <see cref="T:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAverager"/> class.
992
+ </summary>
993
+ <param name="data">
994
+ The data.
995
+ </param>
996
+ </member>
997
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAverager.AverageScans(System.Boolean,System.Double,ThermoFisher.CommonCore.Data.Business.ToleranceMode,System.Boolean)">
998
+ <summary>
999
+ Calculates the average scan given the list of scans.
1000
+ </summary>
1001
+ <param name="userTolerance">
1002
+ To use User Tolerance or not
1003
+ </param>
1004
+ <param name="tolerance">
1005
+ Tolerance value
1006
+ </param>
1007
+ <param name="unitType">
1008
+ Types of Tolerance units (MMU,PPM...)
1009
+ </param>
1010
+ <param name="alwaysMergeSegments">Always merge segments, regardless of mass range (where there is only one segment)</param>
1011
+ <returns>
1012
+ The averaged scans.
1013
+ </returns>
1014
+ </member>
1015
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAverager.AverageFtProfiles(ThermoFisher.CommonCore.Data.Business.Scan,ThermoFisher.CommonCore.Data.Interfaces.IScanCreator)">
1016
+ <summary>
1017
+ Average ft profiles.
1018
+ </summary>
1019
+ <param name="firstScan">
1020
+ The first scan.
1021
+ </param>
1022
+ <param name="ftmsScanCreator">tool to read and cache scans</param>
1023
+ <returns>
1024
+ The average of the listed scans.
1025
+ </returns>
1026
+ </member>
1027
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAverager.AddAllScansToAverage(System.Int32,ThermoFisher.CommonCore.Data.Business.Scan,System.Int32@)">
1028
+ <summary>
1029
+ Add all scans to the average.
1030
+ </summary>
1031
+ <param name="scanInList">
1032
+ The scan in list.
1033
+ </param>
1034
+ <param name="averageScan">
1035
+ The average scan so far.
1036
+ </param>
1037
+ <param name="scanCount">
1038
+ The scan count.
1039
+ </param>
1040
+ <returns>
1041
+ The averaged scan.
1042
+ </returns>
1043
+ </member>
1044
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAverager.AddScanToAverage(ThermoFisher.CommonCore.Data.Business.Scan,System.Int32@,System.Int32)">
1045
+ <summary>
1046
+ Add a scan to the average, provided it can be merged (is compatible) with the
1047
+ average so far.
1048
+ </summary>
1049
+ <param name="averageScan">
1050
+ Average so far
1051
+ </param>
1052
+ <param name="scanCount">
1053
+ Count of scans successfully added to the average
1054
+ </param>
1055
+ <param name="indexOfScanToAdd">
1056
+ Index into table of scans
1057
+ </param>
1058
+ <returns>
1059
+ The updated scan
1060
+ </returns>
1061
+ </member>
1062
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAverager.GetIndexOfScanWithHighestTic(System.Int32)">
1063
+ <summary>
1064
+ Find the scan number with the highest TIC value
1065
+ </summary>
1066
+ <param name="scansInList">
1067
+ number of scans to search
1068
+ </param>
1069
+ <returns>
1070
+ index into ScanStatsList with largest TIC
1071
+ </returns>
1072
+ </member>
1073
+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAverager.RawFileToleranceMode">
1074
+ <summary>
1075
+ Gets RawFileToleranceMode.
1076
+ </summary>
1077
+ </member>
1078
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAverager.ConvertToleranceMode(ThermoFisher.CommonCore.Data.ToleranceUnits)">
1079
+ <summary>
1080
+ convert tolerance mode.
1081
+ </summary>
1082
+ <param name="unit">
1083
+ The unit.
1084
+ </param>
1085
+ <returns>
1086
+ The <see cref="T:ThermoFisher.CommonCore.Data.Business.ToleranceMode"/>.
1087
+ </returns>
1088
+ </member>
1089
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAverager.GetScanStatistics(System.Int32,System.Int32,System.String)">
1090
+ <summary>
1091
+ Get the scan statistics.
1092
+ </summary>
1093
+ <param name="start">
1094
+ The start scan.
1095
+ </param>
1096
+ <param name="end">
1097
+ The end scan.
1098
+ </param>
1099
+ <param name="filter">
1100
+ The filter.
1101
+ </param>
1102
+ <returns>
1103
+ The list of scan statistics for scans matching the filter.
1104
+ </returns>
1105
+ </member>
1106
+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAverager.ScansCached">
1107
+ <summary>
1108
+ Gets or sets the number of scans which may be cached.
1109
+ Setting ScansCached &gt;0 will enable caching of recently read scans.
1110
+ This is useful if averaging multiple overlapping ranges of scans.
1111
+ </summary>
1112
+ </member>
1113
+ <member name="T:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAveragerPlus">
1114
+ <summary>
1115
+ Implements the IScanAveragePlus interface against a raw file
1116
+ </summary>
1117
+ </member>
1118
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAveragerPlus.#ctor(ThermoFisher.CommonCore.Data.Interfaces.IRawDataPlus)">
1119
+ <summary>
1120
+ Initializes a new instance of the <see cref="T:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAveragerPlus"/> class.
1121
+ </summary>
1122
+ <param name="data">
1123
+ The data.
1124
+ </param>
1125
+ </member>
1126
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAveragerPlus.FromFile(ThermoFisher.CommonCore.Data.Interfaces.IRawDataPlus)">
1127
+ <summary>
1128
+ Factory Method to return the IScanAverage interface.
1129
+ </summary>
1130
+ <param name="data">
1131
+ Access to the raw data, to read the scans.
1132
+ </param>
1133
+ <returns>
1134
+ An interface to average scans.
1135
+ </returns>
1136
+ </member>
1137
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAveragerPlus.AverageScansInTimeRange(System.Double,System.Double,System.String,ThermoFisher.CommonCore.Data.Business.MassOptions)">
1138
+ <summary>
1139
+ Gets the average scan between the given times.
1140
+ </summary>
1141
+ <param name="startTime">
1142
+ start time
1143
+ </param>
1144
+ <param name="endTime">
1145
+ end time
1146
+ </param>
1147
+ <param name="filter">
1148
+ filter string
1149
+ </param>
1150
+ <param name="options">mass tolerance settings. If not supplied, these are default from the raw file</param>
1151
+ <returns>
1152
+ the averaged scan. Use Scan.ScansCombined to find how many scans were averaged.
1153
+ </returns>
1154
+ </member>
1155
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAveragerPlus.AverageScansInTimeRange(System.Double,System.Double,ThermoFisher.CommonCore.Data.Interfaces.IScanFilter,ThermoFisher.CommonCore.Data.Business.MassOptions)">
1156
+ <summary>
1157
+ Gets the average scan between the given times.
1158
+ </summary>
1159
+ <param name="startTime">
1160
+ start time
1161
+ </param>
1162
+ <param name="endTime">
1163
+ end time
1164
+ </param>
1165
+ <param name="filter">
1166
+ filter rules
1167
+ </param>
1168
+ <param name="options">mass tolerance settings. If not supplied, these are default from the raw file</param>
1169
+ <returns>
1170
+ the averaged scan. Use Scan.ScansCombined to find how many scans were averaged.
1171
+ </returns>
1172
+ </member>
1173
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAveragerPlus.AverageScansInScanRange(System.Int32,System.Int32,System.String,ThermoFisher.CommonCore.Data.Business.MassOptions)">
1174
+ <summary>
1175
+ Gets the average scan between the given times.
1176
+ </summary>
1177
+ <param name="startScan">
1178
+ start scan
1179
+ </param>
1180
+ <param name="endScan">
1181
+ end scan
1182
+ </param>
1183
+ <param name="filter">
1184
+ filter string
1185
+ </param>
1186
+ <param name="options">mass tolerance settings. If not supplied, these are default from the raw file</param>
1187
+ <returns>
1188
+ the averaged scan. Use Scan.ScansCombined to find how many scans were averaged.
1189
+ </returns>
1190
+ </member>
1191
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAveragerPlus.AverageScansInScanRange(System.Int32,System.Int32,ThermoFisher.CommonCore.Data.Interfaces.IScanFilter,ThermoFisher.CommonCore.Data.Business.MassOptions)">
1192
+ <summary>
1193
+ Gets the average scan between the given times.
1194
+ </summary>
1195
+ <param name="startScan">
1196
+ start scan
1197
+ </param>
1198
+ <param name="endScan">
1199
+ end scan
1200
+ </param>
1201
+ <param name="filter">
1202
+ filter rules
1203
+ </param>
1204
+ <param name="options">mass tolerance settings. If not supplied, these are default from the raw file</param>
1205
+ <returns>
1206
+ the averaged scan. Use Scan.ScansCombined to find how many scans were averaged.
1207
+ </returns>
1208
+ </member>
1209
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAveragerPlus.MakeScanStatsListPlus(System.Int32,System.Int32,ThermoFisher.CommonCore.Data.Business.ScanFilterHelper)">
1210
+ <summary>
1211
+ Make scan stats list plus.
1212
+ </summary>
1213
+ <param name="startScan">
1214
+ The start scan.
1215
+ </param>
1216
+ <param name="endScan">
1217
+ The end scan.
1218
+ </param>
1219
+ <param name="filterHelper">
1220
+ The filter helper.
1221
+ </param>
1222
+ </member>
1223
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAveragerPlus.AverageScans(System.Collections.Generic.List{ThermoFisher.CommonCore.Data.Business.ScanStatistics},ThermoFisher.CommonCore.Data.Business.MassOptions)">
1224
+ <summary>
1225
+ Calculates the average spectra based upon the list supplied.
1226
+ The application should filter the data before making this code, to ensure that
1227
+ the scans are of equivalent format. The result, when the list contains scans of
1228
+ different formats (such as linear trap MS centroid data added to orbitrap MS/MS profile data) is undefined.
1229
+ If the first scan in the list contains "FT Profile",
1230
+ then the FT data profile is averaged for each
1231
+ scan in the list. The combined profile is then centroided.
1232
+ If the first scan is profile data, but not orbitrap data:
1233
+ All scans are summed, starting from the final scan in this list, moving back to the first scan in
1234
+ the list, and the average is then computed.
1235
+ For simple centroid data formats: The scan stats "TIC" value is used to find the "most abundant scan".
1236
+ This scan is then used as the "first scan of the average".
1237
+ Scans are then added to this average, taking scans alternatively before and after
1238
+ the apex, merging data within tolerance.
1239
+ </summary>
1240
+ <param name="scanStatsList">
1241
+ list of ScanStatistics
1242
+ </param>
1243
+ <param name="options">mass tolerance settings. If not supplied, these are default from the raw file</param>
1244
+ <returns>
1245
+ The average of the listed scans. Use Scan.ScansCombined to find how many scans were averaged.
1246
+ </returns>
1247
+ </member>
1248
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAveragerPlus.AverageScans(System.Collections.Generic.List{System.Int32},ThermoFisher.CommonCore.Data.Business.MassOptions,System.Boolean)">
1249
+ <summary>
1250
+ Calculates the average spectra based upon the list supplied.
1251
+ The application should filter the data before making this code, to ensure that
1252
+ the scans are of equivalent format. The result, when the list contains scans of
1253
+ different formats (such as linear trap MS centroid data added to orbitrap MS/MS profile data) is undefined.
1254
+ If the first scan in the list contains "FT Profile",
1255
+ then the FT data profile is averaged for each
1256
+ scan in the list. The combined profile is then centroided.
1257
+ If the first scan is profile data, but not orbitrap data:
1258
+ All scans are summed, starting from the final scan in this list, moving back to the first scan in
1259
+ the list, and the average is then computed.
1260
+ For simple centroid data formats: The scan stats "TIC" value is used to find the "most abundant scan".
1261
+ This scan is then used as the "first scan of the average".
1262
+ Scans are then added to this average, taking scans alternatively before and after
1263
+ the apex, merging data within tolerance.
1264
+ </summary>
1265
+ <param name="scans">
1266
+ list of scans to average
1267
+ </param>
1268
+ <param name="options">mass tolerance settings. If not supplied, these are default from the raw file</param>
1269
+ <param name="alwaysMergeSegments">
1270
+ Merge data from scans
1271
+ which were not scanned over a similar range.
1272
+ Only applicable when scans only have a single segment.
1273
+ By default: Scans are considered incompatible if:
1274
+ The span of the scanned mass range differs by 10%
1275
+ The start or end of the scanned mass range differs by 10%
1276
+ If this is set as "true" then any mass ranges will be merged.
1277
+ Default: false
1278
+ </param>
1279
+ <returns>
1280
+ The average of the listed scans. Use Scan.ScansCombined to find how many scans were averaged.
1281
+ </returns>
1282
+ </member>
1283
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAveragerPlus.SubtractScans(ThermoFisher.CommonCore.Data.Business.Scan,ThermoFisher.CommonCore.Data.Business.Scan,ThermoFisher.CommonCore.Data.Business.MassOptions)">
1284
+ <summary>
1285
+ Subtracts the background scan from the foreground scan
1286
+ </summary>
1287
+ <param name="foreground">Foreground data (Left of "scan-scan" operation</param>
1288
+ <param name="background">Background data (right of"scan-scan" operation)</param>
1289
+ <param name="options">(optional) mass tolerance options. If this is null,
1290
+ tolerance which is already configured in "foreground" is used</param>
1291
+ <returns>The result of foreground-background</returns>
1292
+ </member>
1293
+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.ScanAveragerPlus.ScanReader">
1294
+ <summary>
1295
+ Gets or sets the scan reader.
1296
+ </summary>
1297
+ </member>
1298
+ <member name="T:ThermoFisher.CommonCore.BackgroundSubtraction.ScanFromFileCreator">
1299
+ <summary>
1300
+ Get scan data from a file, based on a know list of scans.
1301
+ Can avoid getting the same can multiple times, using a cache.
1302
+ </summary>
1303
+ </member>
1304
+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.ScanFromFileCreator.CacheLimit">
1305
+ <summary>
1306
+ Gets or sets the cache limit.
1307
+ </summary>
1308
+ </member>
1309
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanFromFileCreator.Initialize(System.Collections.Generic.List{System.Int32},System.Int32)">
1310
+ <inheritdoc />
1311
+ </member>
1312
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanFromFileCreator.#ctor(ThermoFisher.CommonCore.Data.Interfaces.IRawData)">
1313
+ <summary>
1314
+ Initializes a new instance of the <see cref="T:ThermoFisher.CommonCore.BackgroundSubtraction.ScanFromFileCreator"/> class.
1315
+ </summary>
1316
+ <param name="rawFile">
1317
+ The raw file.
1318
+ </param>
1319
+ </member>
1320
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanFromFileCreator.CreateSegmentedScan(System.Int32)">
1321
+ <summary>
1322
+ create segmented scan.
1323
+ </summary>
1324
+ <param name="index">
1325
+ The index into the supplied table of scans (on construction)
1326
+ </param>
1327
+ <returns>
1328
+ The <see cref="T:ThermoFisher.CommonCore.Data.Business.SegmentedScan"/>.
1329
+ </returns>
1330
+ <exception cref="T:System.ArgumentOutOfRangeException">when index is outside of the scan numbers array
1331
+ </exception>
1332
+ </member>
1333
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanFromFileCreator.CreateCentroidStream(System.Int32)">
1334
+ <summary>
1335
+ Create a centroid stream.
1336
+ </summary>
1337
+ <param name="index">
1338
+ The index into the supplied table of scans (on construction)
1339
+ </param>
1340
+ <returns>
1341
+ The <see cref="T:ThermoFisher.CommonCore.Data.Business.CentroidStream"/>.
1342
+ </returns>
1343
+ <exception cref="T:System.ArgumentOutOfRangeException">when index is outside of the scan numbers array
1344
+ </exception>
1345
+ </member>
1346
+ <member name="T:ThermoFisher.CommonCore.BackgroundSubtraction.ScanFromListCreator">
1347
+ <summary>
1348
+ Class to support background subtract, which uses a scan list, instead of a raw file for a data
1349
+ source.
1350
+ </summary>
1351
+ </member>
1352
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanFromListCreator.#ctor(System.Collections.Generic.List{ThermoFisher.CommonCore.Data.Business.Scan})">
1353
+ <summary>
1354
+ Initializes a new instance of the <see cref="T:ThermoFisher.CommonCore.BackgroundSubtraction.ScanFromListCreator"/> class.
1355
+ </summary>
1356
+ <param name="scanList">
1357
+ The scan list.
1358
+ </param>
1359
+ </member>
1360
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanFromListCreator.CreateSegmentedScan(System.Int32)">
1361
+ <summary>
1362
+ create segmented scan.
1363
+ </summary>
1364
+ <param name="index">
1365
+ The index into the scan table.
1366
+ </param>
1367
+ <returns>
1368
+ The <see cref="T:ThermoFisher.CommonCore.Data.Business.SegmentedScan"/>.
1369
+ </returns>
1370
+ <exception cref="T:System.ArgumentOutOfRangeException">when index is out of range for the scan list
1371
+ </exception>
1372
+ </member>
1373
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanFromListCreator.CreateCentroidStream(System.Int32)">
1374
+ <summary>
1375
+ create centroid stream.
1376
+ </summary>
1377
+ <param name="index">
1378
+ The index into the scan list.
1379
+ </param>
1380
+ <returns>
1381
+ The <see cref="T:ThermoFisher.CommonCore.Data.Business.CentroidStream"/>.
1382
+ </returns>
1383
+ <exception cref="T:System.ArgumentOutOfRangeException">when index is out of range
1384
+ </exception>
1385
+ </member>
1386
+ <member name="T:ThermoFisher.CommonCore.BackgroundSubtraction.ScanFromThreadedFileCreator">
1387
+ <summary>
1388
+ Get scan data from a file, based on a known list of scans.
1389
+ Using multiple threads read scans in parallel, up to the cache limit.
1390
+ If multiple passes over data are needed,
1391
+ this can avoid getting the same scan more than once from the raw file,
1392
+ if the cache is large enough.
1393
+ </summary>
1394
+ </member>
1395
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanFromThreadedFileCreator.#ctor(ThermoFisher.CommonCore.Data.Interfaces.IRawFileThreadManager,ThermoFisher.CommonCore.Data.Business.InstrumentSelection,System.Boolean)">
1396
+ <summary>
1397
+ Initializes a new instance of the <see cref="T:ThermoFisher.CommonCore.BackgroundSubtraction.ScanFromThreadedFileCreator"/> class.
1398
+ </summary>
1399
+ <param name="rawFile">
1400
+ The raw file.
1401
+ </param>
1402
+ <param name="requiredInstrument">Instrument whole scans are to be read</param>
1403
+ <param name="includeReferencePeaks">set if reference and exception peaks must be read. Default false</param>
1404
+ </member>
1405
+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.ScanFromThreadedFileCreator.CacheLimit">
1406
+ <summary>
1407
+ Gets or sets the cache limit.
1408
+ </summary>
1409
+ </member>
1410
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanFromThreadedFileCreator.CreateCentroidStream(System.Int32)">
1411
+ <summary>
1412
+ Create a centroid stream.
1413
+ </summary>
1414
+ <param name="index">
1415
+ The index into the supplied table of scans (on construction)
1416
+ </param>
1417
+ <returns>
1418
+ The <see cref="T:ThermoFisher.CommonCore.Data.Business.CentroidStream"/>.
1419
+ </returns>
1420
+ <exception cref="T:System.ArgumentOutOfRangeException">when index is outside of the scan numbers array
1421
+ </exception>
1422
+ </member>
1423
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanFromThreadedFileCreator.CreateSegmentedScan(System.Int32)">
1424
+ <summary>
1425
+ create segmented scan.
1426
+ </summary>
1427
+ <param name="index">
1428
+ The index into the supplied table of scans (on construction)
1429
+ </param>
1430
+ <returns>
1431
+ The <see cref="T:ThermoFisher.CommonCore.Data.Business.SegmentedScan"/>.
1432
+ </returns>
1433
+ <exception cref="T:System.ArgumentOutOfRangeException">when index is outside of the scan numbers array
1434
+ </exception>
1435
+ </member>
1436
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanFromThreadedFileCreator.Initialize(System.Collections.Generic.List{System.Int32},System.Int32)">
1437
+ <inheritdoc />
1438
+ </member>
1439
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.ScanFromThreadedFileCreator.CacheScans(System.Collections.Generic.List{System.Int32},System.Int32,System.Int32)">
1440
+ <summary>
1441
+ Add some scans to the cache.
1442
+ </summary>
1443
+ <param name="scanNumbers">
1444
+ The scan numbers.
1445
+ </param>
1446
+ <param name="startCacheIndex">
1447
+ The start cache index. Cache from this index in the scan numbers.
1448
+ </param>
1449
+ <param name="endCacheIndexExclusive">
1450
+ The end cache index exclusive. Cache up to but not including this index in scan numbers.
1451
+ </param>
1452
+ </member>
1453
+ <member name="T:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager">
1454
+ <summary>
1455
+ Class for averaging a set of spectra.
1456
+ </summary>
1457
+ </member>
1458
+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.FtOptions">
1459
+ <summary>
1460
+ Gets or sets Options which can be used to control the Ft / Orbitrap averaging
1461
+ </summary>
1462
+ </member>
1463
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.#ctor">
1464
+ <summary>
1465
+ Initializes a new instance of the <see cref="T:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager"/> class.
1466
+ Default constructor
1467
+ </summary>
1468
+ </member>
1469
+ <member name="F:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.MaxPeakSamplesForDetection">
1470
+ <summary>
1471
+ The max peak samples for detection.
1472
+ </summary>
1473
+ </member>
1474
+ <member name="F:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.ZeroPointCompressionLimit">
1475
+ <summary>
1476
+ The zero point compression limit.
1477
+ </summary>
1478
+ </member>
1479
+ <member name="T:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.FindSegmentedScan">
1480
+ <summary>
1481
+ Find a segmented scan.
1482
+ </summary>
1483
+ <param name="scanNumber">
1484
+ The scan number.
1485
+ </param>
1486
+ <returns>The found scan</returns>
1487
+ </member>
1488
+ <member name="T:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.FindCentroids">
1489
+ <summary>
1490
+ Find centroid data.
1491
+ </summary>
1492
+ <param name="scanNumber">
1493
+ The scan number.
1494
+ </param>
1495
+ <returns>The found centroids.</returns>
1496
+ </member>
1497
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.GetAverage(ThermoFisher.CommonCore.Data.Interfaces.IRawData,System.Collections.Generic.List{ThermoFisher.CommonCore.Data.Business.ScanStatistics},ThermoFisher.CommonCore.Data.Business.Scan,System.Int32,ThermoFisher.CommonCore.Data.Interfaces.IScanCreator)">
1498
+ <summary>
1499
+ Create the average scan from a collection of raw scans.
1500
+ </summary>
1501
+ <param name="rawFile">The file containing scans to average.
1502
+ </param>
1503
+ <param name="scanStatistics">
1504
+ The collection of raw scans to average
1505
+ </param>
1506
+ <param name="firstScan">
1507
+ The first scan in the set to average.
1508
+ </param>
1509
+ <param name="cacheLimit">
1510
+ (optional) set the number of items which can be internally cached (default 20)
1511
+ </param>
1512
+ <param name="scanCreator">optional tool to provide scans.
1513
+ If this is not supplied, then scan data is read in a single threaded manner using the supplied raw
1514
+ data interface, and cached as per the supplied cache limits. </param>
1515
+ <returns>
1516
+ The averaged scan.
1517
+ </returns>
1518
+ <exception cref="T:System.ArgumentNullException">
1519
+ <c>rawFile</c> is null.
1520
+ </exception>
1521
+ </member>
1522
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.GetAverage(ThermoFisher.CommonCore.Data.Interfaces.IRawData,System.Collections.Generic.List{System.Int32},ThermoFisher.CommonCore.Data.Business.Scan,System.Int32)">
1523
+ <summary>
1524
+ Create the average scan from a collection of raw scans.
1525
+ </summary>
1526
+ <param name="rawFile">The file containing scans to average
1527
+ </param>
1528
+ <param name="scanNumbers">
1529
+ The collection of raw scans to average
1530
+ </param>
1531
+ <param name="firstScan">
1532
+ The first scan in the set to average.
1533
+ </param>
1534
+ <param name="cacheLimit">
1535
+ (optional) set the number of items which can be internally cached (default 20)
1536
+ </param>
1537
+ <returns>
1538
+ The averaged scan.
1539
+ </returns>
1540
+ <exception cref="T:System.ArgumentNullException">
1541
+ <c>rawFile</c> is null.
1542
+ </exception>
1543
+ </member>
1544
+ <member name="T:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.ProfileData">
1545
+ <summary>
1546
+ Internal representation of re-sampled data
1547
+ </summary>
1548
+ </member>
1549
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.ProfileData.#ctor(System.Int32)">
1550
+ <summary>
1551
+ Initializes a new instance of the <see cref="T:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.ProfileData"/> class.
1552
+ </summary>
1553
+ <param name="totalPoints">
1554
+ The total points.
1555
+ </param>
1556
+ </member>
1557
+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.ProfileData.Masses">
1558
+ <summary>
1559
+ Gets or sets Masses.
1560
+ </summary>
1561
+ </member>
1562
+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.ProfileData.Intensities">
1563
+ <summary>
1564
+ Gets or sets Intensities.
1565
+ </summary>
1566
+ </member>
1567
+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.ProfileData.Length">
1568
+ <summary>
1569
+ Gets Length.
1570
+ </summary>
1571
+ </member>
1572
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.GetAverage(ThermoFisher.CommonCore.Data.Interfaces.IRawData,ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.FindSegmentedScan,System.Collections.Generic.List{System.Int32},ThermoFisher.CommonCore.Data.Business.Scan,ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.FindCentroids)">
1573
+ <summary>
1574
+ Create the average scan from a collection of raw scans.
1575
+ </summary>
1576
+ <param name="rawFile">file which has data to average</param>
1577
+ <param name="segmentedScanCreator">
1578
+ method to return segmented scans when requested (by scan list index)
1579
+ </param>
1580
+ <param name="scanNumbers">
1581
+ The collection of raw scans to average
1582
+ </param>
1583
+ <param name="firstScan">
1584
+ The first scan in the set to average.
1585
+ </param>
1586
+ <param name="centroidStreamCreator">
1587
+ method to return centroids streams from the list of scans when requested
1588
+ </param>
1589
+ <returns>
1590
+ The number of scans that were actually averaged.
1591
+ </returns>
1592
+ <exception cref="T:System.ArgumentNullException">
1593
+ <c>rawFile</c> is null.
1594
+ </exception>
1595
+ </member>
1596
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.Subtract(ThermoFisher.CommonCore.Data.Business.Scan,ThermoFisher.CommonCore.Data.Business.Scan)">
1597
+ <summary>
1598
+ Creates a difference of two raw scans.
1599
+ The returned scans count of "scans combined" is
1600
+ the total number of scans combined in each of the
1601
+ foreground and background scans.
1602
+ </summary>
1603
+ <param name="foregroundScan">
1604
+ The scan containing signal.
1605
+ </param>
1606
+ <param name="backgroundScan">
1607
+ The scan containing background
1608
+ </param>
1609
+ <returns>
1610
+ foregroundScan - backgroundScan
1611
+ </returns>
1612
+ </member>
1613
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.Add(ThermoFisher.CommonCore.Data.Business.Scan,ThermoFisher.CommonCore.Data.Business.Scan)">
1614
+ <summary>
1615
+ Creates a sum of two scans.
1616
+ The returned scans count of "scans combined" is
1617
+ the total number of scans combined in each of the
1618
+ first and second scans.
1619
+ </summary>
1620
+ <param name="firstScan">
1621
+ The first scan.
1622
+ </param>
1623
+ <param name="secondScan">
1624
+ The second scan
1625
+ </param>
1626
+ <returns>
1627
+ first scan + second scan
1628
+ </returns>
1629
+ </member>
1630
+ <member name="T:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.PartProfileMasses">
1631
+ <summary>
1632
+ The part profile masses.
1633
+ </summary>
1634
+ </member>
1635
+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.PartProfileMasses.Mass">
1636
+ <summary>
1637
+ Gets or sets a set of masses for profile points.
1638
+ </summary>
1639
+ </member>
1640
+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.PartProfileMasses.Filled">
1641
+ <summary>
1642
+ Gets or sets number of filled array points.
1643
+ </summary>
1644
+ </member>
1645
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.CreateTargetSpectrum(ThermoFisher.CommonCore.Data.Business.Scan,ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.FindSegmentedScan,System.Int32,ThermoFisher.CommonCore.Data.Business.MassToFrequencyConverter@)">
1646
+ <summary>
1647
+ Create the target array for keeping the averaged profile points.
1648
+ </summary>
1649
+ <param name="firstScan">
1650
+ The first Scan.
1651
+ </param>
1652
+ <param name="findSegmentedScan">
1653
+ The find Segmented Scan.
1654
+ </param>
1655
+ <param name="scans">
1656
+ The scans.
1657
+ </param>
1658
+ <param name="massToFrequencyConverter">
1659
+ The target Spectrum Parameters.
1660
+ </param>
1661
+ <returns>
1662
+ The created target spectrum.
1663
+ </returns>
1664
+ </member>
1665
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.CreateProfilePoints(System.Collections.Generic.List{ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.PartProfileMasses})">
1666
+ <summary>
1667
+ create profile points.
1668
+ </summary>
1669
+ <param name="massTable">
1670
+ The mass table.
1671
+ </param>
1672
+ <returns>
1673
+ Points containing masses and 0 intensity
1674
+ </returns>
1675
+ </member>
1676
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.CreateMassTable(ThermoFisher.CommonCore.Data.Business.MassToFrequencyConverter)">
1677
+ <summary>
1678
+ The create mass table.
1679
+ </summary>
1680
+ <param name="massToFrequencyConverter">
1681
+ The target spectrum parameters.
1682
+ </param>
1683
+ <returns>
1684
+ The masses for each profile point.
1685
+ </returns>
1686
+ </member>
1687
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.SumUpSpectraResampled(ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.FindSegmentedScan,ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.ProfileData,System.Int32)">
1688
+ <summary>
1689
+ Create the average profile spectrum.
1690
+ </summary>
1691
+ <param name="scanCreator">
1692
+ tool to return scans
1693
+ </param>
1694
+ <param name="segmentList">
1695
+ segment List
1696
+ </param>
1697
+ <param name="scans">
1698
+ The number of scans to sum
1699
+ </param>
1700
+ <returns>
1701
+ The summed up spectra.
1702
+ </returns>
1703
+ </member>
1704
+ <member name="T:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.Resampler">
1705
+ <summary>
1706
+ The re-sampler.
1707
+ </summary>
1708
+ </member>
1709
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.Resampler.#ctor(System.Double[],ThermoFisher.CommonCore.Data.Business.SegmentedScan,System.Int32)">
1710
+ <summary>
1711
+ Initializes a new instance of the <see cref="T:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.Resampler"/> class.
1712
+ </summary>
1713
+ <param name="masses">
1714
+ The masses.
1715
+ </param>
1716
+ <param name="scanData">
1717
+ The scan data.
1718
+ </param>
1719
+ <param name="scans">
1720
+ The scans.
1721
+ </param>
1722
+ </member>
1723
+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.Resampler.Result">
1724
+ <summary>
1725
+ Gets Result.
1726
+ </summary>
1727
+ </member>
1728
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.Resampler.Execute">
1729
+ <summary>
1730
+ Method executed in parallel
1731
+ </summary>
1732
+ </member>
1733
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.Resampler.ResampleScan(System.Double[],ThermoFisher.CommonCore.Data.Business.SegmentedScan,System.Int32)">
1734
+ <summary>
1735
+ re-sample a scan.
1736
+ </summary>
1737
+ <param name="resampledMasses">
1738
+ The re-sampled masses.
1739
+ </param>
1740
+ <param name="scanData">
1741
+ The scan data.
1742
+ </param>
1743
+ <param name="scansAveraged">
1744
+ The scans averaged.
1745
+ </param>
1746
+ <returns>
1747
+ The set of resampled peaks, which must be merged into the final scan.
1748
+ </returns>
1749
+ </member>
1750
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.SumUpSpectraResampledParallel2(ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.FindSegmentedScan,ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.ProfileData,System.Int32,System.Int32)">
1751
+ <summary>
1752
+ Create the average profile spectrum.
1753
+ Each scan is analyzed: Determining mass regions which contain non-zero data,
1754
+ and re-sampling the intensity data aligned to a set of output bins.
1755
+ After all scans have been re-sampled, the re-sampled data has to be merged into the final output.
1756
+ </summary>
1757
+ <param name="scanCreator">
1758
+ tool to return scans
1759
+ </param>
1760
+ <param name="segmentList">
1761
+ segment List
1762
+ </param>
1763
+ <param name="scans">
1764
+ The number of scans to sum
1765
+ </param>
1766
+ <param name="taskBatching">
1767
+ The minimum number of Resample tasks per thread.
1768
+ Creating resampled data for profiles is a fairly fast task. It may be inefficient to queue workers to
1769
+ created the merged data for each scan in the batch.
1770
+ Setting this >1 will reduce threading overheads, when averaging small batches of scans with low intensity peaks.
1771
+ This parameter only affects the re-sampling, as the final merge of the re-sampled data is single threaded.
1772
+ </param>
1773
+ <returns>
1774
+ The re-sampled and summed up spectra.
1775
+ </returns>
1776
+ </member>
1777
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.MergeData(ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.MergeActions,ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.ProfileData)">
1778
+ <summary>
1779
+ The merge data.
1780
+ </summary>
1781
+ <param name="toMerge">
1782
+ The to merge.
1783
+ </param>
1784
+ <param name="resampled">
1785
+ The resampled.
1786
+ </param>
1787
+ </member>
1788
+ <member name="T:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.MergeActions">
1789
+ <summary>
1790
+ private class to hold an index/value pair.
1791
+ This records the data which needs to be added to the re-sampled total.
1792
+ </summary>
1793
+ </member>
1794
+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.MergeActions.Indexes">
1795
+ <summary>
1796
+ Gets or sets Indexes.
1797
+ </summary>
1798
+ </member>
1799
+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.MergeActions.Values">
1800
+ <summary>
1801
+ Gets or sets Values.
1802
+ </summary>
1803
+ </member>
1804
+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.MergeActions.Filed">
1805
+ <summary>
1806
+ Gets or sets Filed.
1807
+ </summary>
1808
+ </member>
1809
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.SubtractSpectraResampled(System.Collections.Generic.List{ThermoFisher.CommonCore.Data.Business.Scan},ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.ProfileData)">
1810
+ <summary>
1811
+ Create the Subtracted profile spectrum.
1812
+ </summary>
1813
+ <param name="scanList">
1814
+ The foreground and background scans
1815
+ </param>
1816
+ <param name="segmentList">The re-sampled mass and intensity arrays.
1817
+ </param>
1818
+ <returns>
1819
+ The subtracted profile
1820
+ </returns>
1821
+ </member>
1822
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.SumSpectraResampled(System.Collections.Generic.List{ThermoFisher.CommonCore.Data.Business.Scan},ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.ProfileData)">
1823
+ <summary>
1824
+ Create the Summed profile spectrum, for the "Add" method
1825
+ </summary>
1826
+ <param name="scanList">
1827
+ The scans to add
1828
+ </param>
1829
+ <param name="segmentList">The re-sampled mass and intensity arrays.
1830
+ </param>
1831
+ <returns>
1832
+ The subtracted profile
1833
+ </returns>
1834
+ </member>
1835
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.CentroidizeProfileSpectrum(ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.ProfileData)">
1836
+ <summary>
1837
+ Determines the centroids of all peaks in the given spectrum.
1838
+ <para>
1839
+ For the centroid the position, intensity and resolution are calculated.
1840
+ The resolution is the calculated as the quotient of the position and the
1841
+ width of the peak.
1842
+ </para>
1843
+ <para>
1844
+ The following algorithm calculates the centroid as the vertex of a second
1845
+ order parabola laid through the top three points of a peak. If the width
1846
+ cannot be determined directly from the profile peak (e.g. because of
1847
+ overlapping peaks), the full width at half height (FWHH) of the parabola
1848
+ fitted to determine the centroid position is used (see below). This width
1849
+ is usually smaller than the real peak width for FT data.
1850
+ </para>
1851
+ <para>
1852
+ This algorithm simplifies the calculation by moving the x coordinate of the
1853
+ top three points to -1, 0 and +1, respectively. This is only applicable if
1854
+ the points are equidistant, which would be exactly true for the spectrum
1855
+ in frequency domain, and is a valid approximation for the spectrum in mass
1856
+ domain.
1857
+ </para>
1858
+ <code>
1859
+ Parabola: y = a(x-xv)^2 + yv
1860
+
1861
+ 1. Find maximum and two surrounding points:
1862
+ Given p1(x1,y1); p2(x2,y2); p3(x3,y3)
1863
+
1864
+ if dx = x2 - x1 = x3 - x2
1865
+ and x2 = n * dx
1866
+
1867
+ 2. Map the three points to the unity interval [-1, 1]:
1868
+ p1'(-1,y1);p2'(0,y2);p3'(1,y3) - This simplifies the calculations.
1869
+
1870
+ 3. Calculate center offset dxc', height yc, and width w'
1871
+ (dxc' and w' are in unity units):
1872
+
1873
+ a = 0.5 * (y1+y3) - y2;
1874
+ dxc' = (y1-y3) / 4a
1875
+ yc = y2 - a * dxc'^2
1876
+ w' = 2.0 * sqrt(yc/2|a|)
1877
+
1878
+ 4. Calculate center and width:
1879
+ xc = x2 + dxc' * dx
1880
+ w = w' * dx
1881
+ </code>
1882
+ </summary>
1883
+ <param name="segmentScan">
1884
+ List of segments to be converted to centroids
1885
+ </param>
1886
+ <returns>
1887
+ The centroids detected.
1888
+ </returns>
1889
+ </member>
1890
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.CalculateNoiseInfo(ThermoFisher.CommonCore.Data.Interfaces.IRawData,ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.FindCentroids,System.Collections.Generic.List{ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint},System.Collections.Generic.List{System.Int32},System.Boolean)">
1891
+ <summary>
1892
+ Recalculates the baseline and noise information for the averaged spectrum.
1893
+ </summary>
1894
+ <param name="rawData">Raw file reader</param>
1895
+ <param name="scanCreator">
1896
+ The scan Creator.
1897
+ </param>
1898
+ <param name="centroidStream">
1899
+ The centroid Stream.
1900
+ </param>
1901
+ <param name="scanNumbers">
1902
+ The scans.
1903
+ </param>
1904
+ <param name="useOriginalNoiseAlgorithm">If true, use noise algorithm from Xcalibur</param>
1905
+ <returns>
1906
+ The calculated noise packets.
1907
+ </returns>
1908
+ </member>
1909
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.CalculateNoiseInfo(ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.FindCentroids,System.Collections.Generic.List{ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint},System.Collections.Generic.List{System.Int32})">
1910
+ <summary>
1911
+ Recalculates the baseline and noise information for the averaged spectrum.
1912
+ </summary>
1913
+ <param name="scanCreator">
1914
+ The scan Creator.
1915
+ </param>
1916
+ <param name="centroidStream">
1917
+ The centroid Stream.
1918
+ </param>
1919
+ <param name="scanNumbers">
1920
+ The scans.
1921
+ </param>
1922
+ <returns>
1923
+ The calculated noise packets.
1924
+ </returns>
1925
+ </member>
1926
+ <member name="T:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.NoiseInformation">
1927
+ <summary>
1928
+ The noise information.
1929
+ </summary>
1930
+ </member>
1931
+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.NoiseInformation.ScanAlignedNoise">
1932
+ <summary>
1933
+ Gets or sets the scan aligned noise.
1934
+ This is data for each mass in the centroid scan
1935
+ </summary>
1936
+ </member>
1937
+ <member name="P:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.NoiseInformation.RawFileNoise">
1938
+ <summary>
1939
+ Gets or sets the noise data as recorded in a raw file.
1940
+ This data need not be aligned with the scan masses.
1941
+ Values for each mass can be interpolated from this table.
1942
+ </summary>
1943
+ </member>
1944
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.CalculateNoiseInfoUsingNoiseTable(ThermoFisher.CommonCore.Data.Interfaces.IRawDataPlus,System.Collections.Generic.List{ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint},System.Collections.Generic.List{System.Int32})">
1945
+ <summary>
1946
+ Recalculates the baseline and noise information for the averaged spectrum.
1947
+ </summary>
1948
+ <param name="filePlus">Tool to read noise data</param>
1949
+ <param name="centroidStream">
1950
+ The centroid Stream.
1951
+ </param>
1952
+ <param name="scanNumbers">
1953
+ The scans.
1954
+ </param>
1955
+ <returns>
1956
+ The calculated noise packets.
1957
+ </returns>
1958
+ </member>
1959
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.BuildNoiseDataForScan(System.Collections.Generic.List{ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint},ThermoFisher.CommonCore.Data.Business.NoiseAndBaseline[])">
1960
+ <summary>
1961
+ build noise data for scan.
1962
+ Applies the noise and baseline data to a scan, making a noise table.
1963
+ </summary>
1964
+ <param name="centroidStream">
1965
+ The centroid stream.
1966
+ </param>
1967
+ <param name="noiseAndBaselines">
1968
+ The noise and baselines (input).
1969
+ </param>
1970
+ <returns>
1971
+ The <see cref="T:ThermoFisher.CommonCore.BackgroundSubtraction.NoisePackets"/>.
1972
+ </returns>
1973
+ </member>
1974
+ <member name="T:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.NoiseFromScans">
1975
+ <summary>
1976
+ Class to obtain noise from a 2 scan: foreground (0) or background (1).
1977
+ Designed to create a function delegate, needed by
1978
+ the noise generation algorithm.
1979
+ </summary>
1980
+ </member>
1981
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.NoiseFromScans.#ctor(ThermoFisher.CommonCore.Data.Business.Scan,ThermoFisher.CommonCore.Data.Business.Scan)">
1982
+ <summary>
1983
+ Initializes a new instance of the <see cref="T:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.NoiseFromScans"/> class.
1984
+ </summary>
1985
+ <param name="foreground">
1986
+ The scan to subtract from.
1987
+ </param>
1988
+ <param name="background">
1989
+ The (background) scan to be subtracted.
1990
+ </param>
1991
+ </member>
1992
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.NoiseFromScans.NoiseAndBaselinesFromScan(System.Int32)">
1993
+ <summary>
1994
+ Get The noise and baselines from a file.
1995
+ </summary>
1996
+ <param name="index">
1997
+ The index.
1998
+ </param>
1999
+ <returns>
2000
+ The Noise data based on the index
2001
+ </returns>
2002
+ </member>
2003
+ <member name="T:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.NoiseFromFile">
2004
+ <summary>
2005
+ Class to obtain noise from a file.
2006
+ Designed to create a function delegate, needed by
2007
+ the noise generation algorithm.
2008
+ </summary>
2009
+ </member>
2010
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.NoiseFromFile.#ctor(ThermoFisher.CommonCore.Data.Interfaces.IRawDataPlus,System.Collections.Generic.List{System.Int32})">
2011
+ <summary>
2012
+ Initializes a new instance of the <see cref="T:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.NoiseFromFile"/> class.
2013
+ </summary>
2014
+ <param name="file">
2015
+ The file.
2016
+ </param>
2017
+ <param name="scanNumbers">
2018
+ The scan numbers.
2019
+ </param>
2020
+ </member>
2021
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.NoiseFromFile.NoiseAndBaselinesFromFile(System.Int32)">
2022
+ <summary>
2023
+ Get The noise and baselines from a file.
2024
+ </summary>
2025
+ <param name="index">
2026
+ The index.
2027
+ </param>
2028
+ <returns>
2029
+ The Noise data based on the index
2030
+ </returns>
2031
+ </member>
2032
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.CreateNoiseAndBaselines(System.Func{System.Int32,ThermoFisher.CommonCore.Data.Business.NoiseAndBaseline[]},System.Int32)">
2033
+ <summary>
2034
+ create noise and baselines.
2035
+ </summary>
2036
+ <param name="noiseReader">
2037
+ The noise Reader.
2038
+ </param>
2039
+ <param name="scans">
2040
+ The scans.
2041
+ </param>
2042
+ <returns>
2043
+ The noise and baselines (averaged)
2044
+ </returns>
2045
+ </member>
2046
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.InterpolateValues(System.Double,System.Double,System.Double,System.Double,System.Double@)">
2047
+ <summary>
2048
+ Interpolate noise or baseline value.
2049
+ </summary>
2050
+ <param name="currentValue">
2051
+ The current value.
2052
+ </param>
2053
+ <param name="previousValue">
2054
+ The previous value.
2055
+ </param>
2056
+ <param name="currentMass">
2057
+ The current mass.
2058
+ </param>
2059
+ <param name="previousMass">
2060
+ The previous mass.
2061
+ </param>
2062
+ <param name="slope">
2063
+ The slope.
2064
+ </param>
2065
+ <returns>
2066
+ The interpolated value.
2067
+ </returns>
2068
+ </member>
2069
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.CalculateAndAssignChargeStates(ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.ProfileData,System.Collections.Generic.List{ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint})">
2070
+ <summary>
2071
+ The function determines the charge state of the peaks in
2072
+ the spectrum and assign the calculated charge to the
2073
+ centroids of the corresponding isotopic cluster.
2074
+ <para>
2075
+ The functions tries to determine the charge states of the peaks in the
2076
+ spectrum and to assign the calculated charges to the centroids of the
2077
+ corresponding isotopic clusters in the spectrum.
2078
+ The algorithm tries to determine charges for the top peaks in the spectrum.
2079
+ The algorithm tries at most MaxChargeDeterminations, or until the peak
2080
+ intensity falls below a calculated noise level in the spectrum, whichever
2081
+ comes first.
2082
+ </para>
2083
+ <para>
2084
+ The charge determination is done by going through the spectrum starting with
2085
+ the most intense peak. The calculation is done on a small interval around the
2086
+ peak centroid ([centroid - 1.5 Da/1200.0, centroid + 1.5 Da]).
2087
+ Two independent approaches are used for the charge calculation:
2088
+ </para>
2089
+ <code>
2090
+ 1. Calculation of an FFT on the profile points, and
2091
+ 2. Calculation by considering the centroid distances (Patterson charge
2092
+ calculations).
2093
+ </code>
2094
+ <para>
2095
+ The two charge calculation algorithms fill a charge histogram map. This
2096
+ histogram is then analyzed for exhibiting a top scored charge that has a
2097
+ clear separation from the second best hit.
2098
+ If there is a clear best hit for the charge, this charge is assigned to the
2099
+ corresponding isotopic cluster. This is the most difficult part of the charge
2100
+ assignment. For details how the isotopic cluster is identified see the
2101
+ description on the charge assignment routine (-> AssignCharge()).
2102
+ </para>
2103
+ </summary>
2104
+ <param name="segmentList">
2105
+ The profile for the scan.
2106
+ </param>
2107
+ <param name="massSortedCentroidList">
2108
+ List of centroids to assign charges to
2109
+ </param>
2110
+ <returns>
2111
+ The points with charge states.
2112
+ </returns>
2113
+ </member>
2114
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.AssignCharge(ThermoFisher.CommonCore.BackgroundSubtraction.ChargeResult,System.Collections.Generic.List{ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint})">
2115
+ <summary>
2116
+ assign charge.
2117
+ </summary>
2118
+ <param name="result">
2119
+ The result of charge calculation.
2120
+ </param>
2121
+ <param name="massSortedCentroidList">
2122
+ The mass sorted centroid list.
2123
+ </param>
2124
+ </member>
2125
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.CompressProfileSpectrum(ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.ProfileData)">
2126
+ <summary>
2127
+ Compress the averaged profile spectrum to reduce its memory footprint.
2128
+ The sampling rate of the FT instruments is very high. Due to the very high
2129
+ resolution of these instruments, the spectra are often quite empty. i.e.
2130
+ that there are large areas of zero intensities between the two peaks.
2131
+ It is sufficient that we keep only a small number of consecutive zero intensity
2132
+ points. We do not remove them entirely because this will have strange effects
2133
+ on smoothing routines (currently we keep at most eight consecutive zero
2134
+ intensity points. This is sufficient to enable 15-point smoothing over the
2135
+ spectrum).
2136
+ </summary>
2137
+ <param name="segmentList">
2138
+ The segment list.
2139
+ </param>
2140
+ <returns>
2141
+ The compressed data.
2142
+ </returns>
2143
+ </member>
2144
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.FillAverageScan(ThermoFisher.CommonCore.Data.Business.Scan,ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.ProfileData,System.Collections.Generic.List{ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint},ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.NoiseInformation,ThermoFisher.CommonCore.Data.Business.MassToFrequencyConverter)">
2145
+ <summary>
2146
+ Fill the target raw scan provided by the caller with the result of the average calculation.
2147
+ </summary>
2148
+ <param name="firstScan">
2149
+ the first scan in the set to average
2150
+ </param>
2151
+ <param name="segmentScan">
2152
+ List holding the averaged segmented scan
2153
+ </param>
2154
+ <param name="centroidStream">
2155
+ Holding the averaged centroid stream
2156
+ </param>
2157
+ <param name="noiseInformation">
2158
+ Noise and baseline data
2159
+ </param>
2160
+ <param name="massToFrequencyConverter">
2161
+ Mass calibration for target scan
2162
+ </param>
2163
+ <returns>
2164
+ The filled average scan.
2165
+ </returns>
2166
+ </member>
2167
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.GetTic(ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.ProfileData,System.Double[])">
2168
+ <summary>
2169
+ get tic.
2170
+ </summary>
2171
+ <param name="segmentScan">
2172
+ The segment scan.
2173
+ </param>
2174
+ <param name="resampledIntensities">
2175
+ The re-sampled intensities.
2176
+ </param>
2177
+ <returns>
2178
+ The Tic of the intensities
2179
+ </returns>
2180
+ </member>
2181
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.FindMaxElement(System.Collections.Generic.List{ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint})">
2182
+ <summary>
2183
+ find max element.
2184
+ </summary>
2185
+ <param name="centroids">
2186
+ The centroids.
2187
+ </param>
2188
+ <returns>
2189
+ The CentroidStreamPoint object which has the largest intensity
2190
+ </returns>
2191
+ </member>
2192
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.CalculateTargetSpectrumParameters(ThermoFisher.CommonCore.Data.Business.Scan,ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.FindSegmentedScan,System.Int32)">
2193
+ <summary>
2194
+ Calculates and retrieves the necessary parameters for creating
2195
+ the averaged scan from the the given set of raw scans to average.
2196
+ </summary>
2197
+ <param name="firstScan">
2198
+ The first Scan.
2199
+ </param>
2200
+ <param name="findSegmentedScan">
2201
+ The find Segmented Scan.
2202
+ </param>
2203
+ <param name="scans">
2204
+ The scans.
2205
+ </param>
2206
+ <returns>
2207
+ The calculated target spectrum parameters.
2208
+ </returns>
2209
+ </member>
2210
+ <member name="T:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.CentroidPositionComparer">
2211
+ <summary>
2212
+ The centroid position comparer.
2213
+ </summary>
2214
+ </member>
2215
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.CentroidPositionComparer.Compare(ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint,ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint)">
2216
+ <summary>
2217
+ Compares two objects and returns a value indicating whether one is less than, equal to, or greater than the other.
2218
+ </summary>
2219
+ <returns>
2220
+ Value Condition
2221
+ Less than zero <paramref name="x"/> is less than <paramref name="y"/>.
2222
+ Zero <paramref name="x"/> equals <paramref name="y"/>.
2223
+ Greater than zero <paramref name="x"/> is greater than <paramref name="y"/>.
2224
+ </returns>
2225
+ <param name="x">
2226
+ The first object to compare.
2227
+ </param>
2228
+ <param name="y">
2229
+ The second object to compare.
2230
+ </param>
2231
+ </member>
2232
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.CompareIntenisities(ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint,ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint)">
2233
+ <summary>
2234
+ Compare intensities.
2235
+ </summary>
2236
+ <param name="left">
2237
+ The left point.
2238
+ </param>
2239
+ <param name="right">
2240
+ The right point.
2241
+ </param>
2242
+ <returns>
2243
+ 1 if left less than right
2244
+ -1 if left greater than right
2245
+ 0 if left and right are equal
2246
+ </returns>
2247
+ </member>
2248
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.FindMaxElement(System.Collections.Generic.List{ThermoFisher.CommonCore.BackgroundSubtraction.CentroidStreamPoint},System.Int32,System.Int32)">
2249
+ <summary>
2250
+ Finds the CentroidStreamPoint object which contains the maximum Intensity
2251
+ </summary>
2252
+ <param name="centroids">
2253
+ List of Centroids
2254
+ </param>
2255
+ <param name="startIndex">
2256
+ Start of array slice to analyze
2257
+ </param>
2258
+ <param name="endIndex">
2259
+ End of array slice to analyze
2260
+ </param>
2261
+ <returns>
2262
+ The CentroidStreamPoint object which has the largest intensity
2263
+ </returns>
2264
+ </member>
2265
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.CalculateDeltaFrequency(ThermoFisher.CommonCore.Data.Business.SegmentedScan,ThermoFisher.CommonCore.Data.Business.MassToFrequencyConverter)">
2266
+ <summary>
2267
+ Calculates the delta frequency for the given DataPeaks.
2268
+ </summary>
2269
+ <param name="scan">
2270
+ Segmented Scan
2271
+ </param>
2272
+ <param name="massToFrequencyConverter">
2273
+ Calibration data for target scan
2274
+ </param>
2275
+ <returns>
2276
+ The calculated delta frequency.
2277
+ </returns>
2278
+ </member>
2279
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.CreateCentroidStream(System.Int32)">
2280
+ <summary>
2281
+ Create the CentroidStream object with the given size.
2282
+ </summary>
2283
+ <param name="size">The number of peaks in this stream.
2284
+ </param>
2285
+ <returns>
2286
+ An empty centroid stream, with arrays allocated to the indicated size.
2287
+ </returns>
2288
+ </member>
2289
+ <member name="M:ThermoFisher.CommonCore.BackgroundSubtraction.SpectrumAverager.CreateSegmentedScan(System.Int32,System.Double[],System.Double[],ThermoFisher.CommonCore.Data.Business.Range)">
2290
+ <summary>
2291
+ Create the <see cref="T:ThermoFisher.CommonCore.Data.Business.SegmentedScan"/> object withe given size, and attach the mass and intensity arrays.
2292
+ </summary>
2293
+ <param name="size">The number of mass/intensity pairs.
2294
+ </param>
2295
+ <param name="masses">
2296
+ Mass data for scan
2297
+ </param>
2298
+ <param name="intensities">
2299
+ Intensity data for scan
2300
+ </param>
2301
+ <param name="segmentRange">Mass range of the scan.</param>
2302
+ <returns>
2303
+ An scan with the mass and intensity data attached.
2304
+ </returns>
2305
+ </member>
2306
+ </members>
2307
+ </doc>