Repository revision
13:4a7b96835140

Repository 'openms_openswathworkflow'
hg clone https://toolshed.g2.bx.psu.edu/repos/galaxyp/openms_openswathworkflow

OpenSwathWorkflow tool metadata
Miscellaneous
Complete workflow to run OpenSWATH
OpenSwathWorkflow
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_openswathworkflow/OpenSwathWorkflow/2.8+galaxy0
2.8+galaxy0
None
True
Version lineage of this tool (guids ordered most recent to oldest)
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_openswathworkflow/OpenSwathWorkflow/2.8+galaxy0 (this tool)
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_openswathworkflow/OpenSwathWorkflow/2.6+galaxy0
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_openswathworkflow/OpenSwathWorkflow/2.5+galaxy0
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_openswathworkflow/OpenSwathWorkflow/2.3.0
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_openswathworkflow/OpenSwathWorkflow/2.2.0.1
toolshed.g2.bx.psu.edu/repos/galaxyp/openms_openswathworkflow/OpenSwathWorkflow/2.1.0
OpenSwathWorkflow
Requirements (dependencies defined in the <requirements> tag set)
name version type
openms 2.8 package
openms-thirdparty 2.8 package
omssa 2.1.9 package
blast 2.13.0 package
ctdopts 1.4 package
Additional information about this tool
#def quote(s):
    #set $s = [ _ for _ in $s.split(" ") if _ != "" ]
    #set $q = False
    #for $i, $p in enumerate($s):
        #if $p == "":
            #continue
        #end if
        #if $p.startswith('"'):
            #set $q = True
        #end if
##        #if p.startswith('-'):
##            #set p = "\\" + p
##        #elif p.startswith('"-'):
##            #set p = "\\" + p[1:]
##        #end if
        #if not $q:
            #set $s[i] = '"%s"' % p
        #end if
        #if $p.endswith('"'):
            #set $q = False
        #end if
    #end for
    #return " ".join($s)
#end def
  
#def oms2gxyext(o)
    #set m={'txt': 'txt', 'tsv': 'tabular', 'bioml': 'xml', 'consensusXML': 'consensusxml', 'csv': 'csv', 'dta': 'dta', 'dta2d': 'dta2d', 'edta': 'edta', 'fa': 'fasta', 'fas': 'fasta', 'fasta': 'fasta', 'FASTA': 'fasta', 'featureXML': 'featurexml', 'featurexml': 'featurexml', 'html': 'html', 'HTML': 'html', 'idXML': 'idxml', 'json': 'json', 'kroenik': 'kroenik', 'mascotXML': 'mascotxml', 'mgf': 'mgf', 'mrm': 'mrm', 'ms': 'sirius.ms', 'ms2': 'ms2', 'msp': 'msp', 'mzData': 'mzdata', 'mzid': 'mzid', 'mzML': 'mzml', 'mzml': 'mzml', 'mzq': 'mzq', 'mzQC': 'mzqc', 'mzTab': 'mztab', 'mzXML': 'mzxml', 'novor': 'txt', 'obo': 'obo', 'oms': 'sqlite', 'omssaXML': 'idxml', 'osw': 'osw', 'OSW': 'osw', 'params': 'txt', 'paramXML': 'paramxml', 'peplist': 'peplist', 'pep.xml': 'pepxml', 'pepXML': 'pepxml', 'png': 'png', 'PNG': 'png', 'protXML': 'protxml', 'psms': 'psms', 'pqp': 'pqp', 'qcML': 'qcml', 'spec.xml': 'spec.xml', 'splib': 'splib', 'sqMass': 'sqmass', 'tandem.xml': 'tandem', 'trafoXML': 'trafoxml', 'traML': 'traml', 'TraML': 'traml', 'tab': 'tabular', 'raw': 'thermo.raw', 'xls': 'tsv', 'XML': 'xml', 'xml': 'xml', 'xquest.xml': 'xquest.xml', 'xsd': 'xml'}
    #return m[o]
#end def
#def gxy2omsext(g)
    #set m={'txt': 'txt', 'tabular': 'tsv', 'xml': 'bioml', 'consensusxml': 'consensusXML', 'csv': 'csv', 'dta': 'dta', 'dta2d': 'dta2d', 'edta': 'edta', 'fasta': 'fa', 'featurexml': 'featureXML', 'html': 'html', 'idxml': 'idXML', 'json': 'json', 'kroenik': 'kroenik', 'mascotxml': 'mascotXML', 'mgf': 'mgf', 'mrm': 'mrm', 'sirius.ms': 'ms', 'ms2': 'ms2', 'msp': 'msp', 'mzdata': 'mzData', 'mzid': 'mzid', 'mzml': 'mzML', 'mzq': 'mzq', 'mzqc': 'mzQC', 'mztab': 'mzTab', 'mzxml': 'mzXML', 'obo': 'obo', 'sqlite': 'oms', 'osw': 'osw', 'paramxml': 'paramXML', 'peff': 'fasta', 'peplist': 'peplist', 'pepxml': 'pep.xml', 'png': 'png', 'protxml': 'protXML', 'psms': 'psms', 'pqp': 'pqp', 'qcml': 'qcML', 'spec.xml': 'spec.xml', 'splib': 'splib', 'sqmass': 'sqMass', 'tandem': 'tandem.xml', 'trafoxml': 'trafoXML', 'traml': 'traML', 'thermo.raw': 'raw', 'tsv': 'xls', 'xquest.xml': 'xquest.xml'}
    #return m[g]
#end def

#import re

## Preprocessing
mkdir in &&
ln -s '$in' 'in/${re.sub("[^\w\-_]", "_", $in.element_identifier)}.$gxy2omsext($in.ext)' &&
mkdir tr &&
ln -s '$tr' 'tr/${re.sub("[^\w\-_]", "_", $tr.element_identifier)}.$gxy2omsext($tr.ext)' &&
#if $tr_irt:
  mkdir tr_irt &&
  ln -s '$tr_irt' 'tr_irt/${re.sub("[^\w\-_]", "_", $tr_irt.element_identifier)}.$gxy2omsext($tr_irt.ext)' &&
#end if
#if $tr_irt_nonlinear:
  mkdir tr_irt_nonlinear &&
  ln -s '$tr_irt_nonlinear' 'tr_irt_nonlinear/${re.sub("[^\w\-_]", "_", $tr_irt_nonlinear.element_identifier)}.$gxy2omsext($tr_irt_nonlinear.ext)' &&
#end if
#if $swath_windows_file:
  mkdir swath_windows_file &&
  ln -s '$swath_windows_file' 'swath_windows_file/${re.sub("[^\w\-_]", "_", $swath_windows_file.element_identifier)}.$gxy2omsext($swath_windows_file.ext)' &&
#end if
#if "out_features_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  mkdir out_features &&
#end if
#if "out_tsv_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  mkdir out_tsv &&
#end if
#if "out_osw_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  mkdir out_osw &&
#end if
#if "out_chrom_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  mkdir out_chrom &&
#end if
#if "out_qc_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  mkdir out_qc &&
#end if
#if "irt_mzml_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  mkdir Debugging_irt_mzml &&
#end if
#if "irt_trafo_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  mkdir Debugging_irt_trafo &&
#end if
  #if $adv_opts.rt_norm:
    mkdir adv_opts.rt_norm &&
    ln -s '$adv_opts.rt_norm' 'adv_opts.rt_norm/${re.sub("[^\w\-_]", "_", $adv_opts.rt_norm.element_identifier)}.$gxy2omsext($adv_opts.rt_norm.ext)' &&
  #end if

## Main program call

set -o pipefail &&
OpenSwathWorkflow -write_ctd ./ &&
python3 '$__tool_directory__/fill_ctd.py' 'OpenSwathWorkflow.ctd' '$args_json' '$hardcoded_json' &&
OpenSwathWorkflow -ini OpenSwathWorkflow.ctd
-in
'in/${re.sub("[^\w\-_]", "_", $in.element_identifier)}.$gxy2omsext($in.ext)'
-tr
'tr/${re.sub("[^\w\-_]", "_", $tr.element_identifier)}.$gxy2omsext($tr.ext)'
#if $tr_irt:
  -tr_irt
  'tr_irt/${re.sub("[^\w\-_]", "_", $tr_irt.element_identifier)}.$gxy2omsext($tr_irt.ext)'
#end if
#if $tr_irt_nonlinear:
  -tr_irt_nonlinear
  'tr_irt_nonlinear/${re.sub("[^\w\-_]", "_", $tr_irt_nonlinear.element_identifier)}.$gxy2omsext($tr_irt_nonlinear.ext)'
#end if
#if $swath_windows_file:
  -swath_windows_file
  'swath_windows_file/${re.sub("[^\w\-_]", "_", $swath_windows_file.element_identifier)}.$gxy2omsext($swath_windows_file.ext)'
#end if
#if "out_features_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  -out_features
  'out_features/output.${gxy2omsext("featurexml")}'
#end if
#if "out_tsv_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  -out_tsv
  'out_tsv/output.${gxy2omsext("tabular")}'
#end if
#if "out_osw_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  -out_osw
  'out_osw/output.${gxy2omsext("osw")}'
#end if
#if "out_chrom_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  -out_chrom
  'out_chrom/output.${adv_opts.out_chrom_type}'
#end if
#if "out_qc_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  -out_qc
  'out_qc/output.${gxy2omsext("json")}'
#end if
#if "irt_mzml_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  -Debugging:irt_mzml
  'Debugging_irt_mzml/output.${gxy2omsext("mzml")}'
#end if
#if "irt_trafo_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  -Debugging:irt_trafo
  'Debugging_irt_trafo/output.${gxy2omsext("trafoxml")}'
#end if
  #if $adv_opts.rt_norm:
    -rt_norm
    'adv_opts.rt_norm/${re.sub("[^\w\-_]", "_", $adv_opts.rt_norm.element_identifier)}.$gxy2omsext($adv_opts.rt_norm.ext)'
  #end if
#if len(str($OPTIONAL_OUTPUTS).split(',')) == 0
  | tee '$stdout'
#end if

## Postprocessing
#if "out_features_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  && mv 'out_features/output.${gxy2omsext("featurexml")}' '$out_features'
#end if
#if "out_tsv_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  && mv 'out_tsv/output.${gxy2omsext("tabular")}' '$out_tsv'
#end if
#if "out_osw_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  && mv 'out_osw/output.${gxy2omsext("osw")}' '$out_osw'
#end if
#if "out_chrom_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  && mv 'out_chrom/output.${adv_opts.out_chrom_type}' '$out_chrom'
#end if
#if "out_qc_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  && mv 'out_qc/output.${gxy2omsext("json")}' '$out_qc'
#end if
#if "irt_mzml_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  && mv 'Debugging_irt_mzml/output.${gxy2omsext("mzml")}' '$Debugging_irt_mzml'
#end if
#if "irt_trafo_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
  && mv 'Debugging_irt_trafo/output.${gxy2omsext("trafoxml")}' '$Debugging_irt_trafo'
#end if
#if "ctd_out_FLAG" in $OPTIONAL_OUTPUTS
  && mv 'OpenSwathWorkflow.ctd' '$ctd_out'
#end if
None
False
Functional tests
name inputs outputs required files
Test-1 in: OpenSwathWorkflow_1_input.mzML
tr: OpenSwathWorkflow_1_input.TraML
sonar: False
rt_extraction_window: 600.0
ion_mobility_window: -1.0
mz_extraction_window: 50.0
mz_extraction_window_ms1: 50.0
im_extraction_window_ms1: -1.0
Calibration|ms1_im_calibration: False
Calibration|im_correction_function: linear
Calibration|debug_im_file:
Calibration|debug_mz_file:
Library|retentionTimeInterpretation: iRT
Library|override_group_label_check: False
Library|force_invalid_mods: False
RTNormalization|alignmentMethod: linear
RTNormalization|outlierMethod: iter_residual
RTNormalization|useIterativeChauvenet: False
RTNormalization|RANSACMaxIterations: 1000
RTNormalization|RANSACMaxPercentRTThreshold: 3
RTNormalization|RANSACSamplingSize: 10
RTNormalization|estimateBestPeptides: False
RTNormalization|InitialQualityCutoff: 0.5
RTNormalization|OverallQualityCutoff: 5.5
RTNormalization|NrRTBins: 10
RTNormalization|MinPeptidesPerBin: 1
RTNormalization|MinBinsFilled: 8
RTNormalization|lowess|span: 0.05
RTNormalization|b_spline|num_nodes: 5
Scoring|stop_report_after_feature: 5
Scoring|rt_normalization_factor: 100.0
Scoring|quantification_cutoff: 0.0
Scoring|write_convex_hull: False
Scoring|spectrum_addition_method: simple
Scoring|add_up_spectra: 1
Scoring|spacing_for_spectra_resampling: 0.005
Scoring|uis_threshold_sn: -1
Scoring|uis_threshold_peak_area: 0
Scoring|scoring_model: default
Scoring|im_extra_drift: 0.0
Scoring|strict: True
Scoring|TransitionGroupPicker|stop_after_feature: -1
Scoring|TransitionGroupPicker|min_peak_width: -1.0
Scoring|TransitionGroupPicker|peak_integration: original
Scoring|TransitionGroupPicker|background_subtraction: none
Scoring|TransitionGroupPicker|recalculate_peaks: True
Scoring|TransitionGroupPicker|use_precursors: False
Scoring|TransitionGroupPicker|use_consensus: True
Scoring|TransitionGroupPicker|recalculate_peaks_max_z: 0.75
Scoring|TransitionGroupPicker|minimal_quality: -1.5
Scoring|TransitionGroupPicker|resample_boundary: 15.0
Scoring|TransitionGroupPicker|compute_peak_quality: False
Scoring|TransitionGroupPicker|compute_peak_shape_metrics: False
Scoring|TransitionGroupPicker|compute_total_mi: False
Scoring|TransitionGroupPicker|boundary_selection_method: largest
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_frame_length: 11
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_polynomial_order: 3
Scoring|TransitionGroupPicker|PeakPickerMRM|gauss_width: 30.0
Scoring|TransitionGroupPicker|PeakPickerMRM|use_gauss: False
Scoring|TransitionGroupPicker|PeakPickerMRM|peak_width: -1.0
Scoring|TransitionGroupPicker|PeakPickerMRM|signal_to_noise: 0.1
Scoring|TransitionGroupPicker|PeakPickerMRM|write_sn_log_messages: False
Scoring|TransitionGroupPicker|PeakPickerMRM|remove_overlapping_peaks: True
Scoring|TransitionGroupPicker|PeakPickerMRM|method: corrected
Scoring|TransitionGroupPicker|PeakIntegrator|integration_type: intensity_sum
Scoring|TransitionGroupPicker|PeakIntegrator|baseline_type: base_to_base
Scoring|TransitionGroupPicker|PeakIntegrator|fit_EMG: False
Scoring|DIAScoring|dia_extraction_window: 0.05
Scoring|DIAScoring|dia_extraction_unit: Th
Scoring|DIAScoring|dia_centroided: False
Scoring|DIAScoring|dia_byseries_intensity_min: 300.0
Scoring|DIAScoring|dia_byseries_ppm_diff: 10.0
Scoring|DIAScoring|dia_nr_isotopes: 4
Scoring|DIAScoring|dia_nr_charges: 4
Scoring|DIAScoring|peak_before_mono_max_ppm_diff: 20.0
Scoring|EMGScoring|max_iteration: 10
Scoring|EMGScoring|init_mom: False
Scoring|Scores|use_shape_score: True
Scoring|Scores|use_coelution_score: True
Scoring|Scores|use_rt_score: True
Scoring|Scores|use_library_score: True
Scoring|Scores|use_intensity_score: True
Scoring|Scores|use_nr_peaks_score: True
Scoring|Scores|use_total_xic_score: True
Scoring|Scores|use_total_mi_score: False
Scoring|Scores|use_sn_score: True
Scoring|Scores|use_mi_score: True
Scoring|Scores|use_dia_scores: True
Scoring|Scores|use_ms1_correlation: False
Scoring|Scores|use_sonar_scores: False
Scoring|Scores|use_ion_mobility_scores: False
Scoring|Scores|use_ms1_fullscan: False
Scoring|Scores|use_ms1_mi: True
Scoring|Scores|use_uis_scores: False
Scoring|Scores|use_ionseries_scores: True
Scoring|Scores|use_ms2_isotope_scores: True
adv_opts|rt_norm: OpenSwathWorkflow_1_input.trafoXML
adv_opts|sort_swath_maps: False
adv_opts|enable_ms1: False
adv_opts|enable_ipf: True
adv_opts|out_chrom_type: mzML
adv_opts|min_upper_edge_dist: 0.0
adv_opts|extra_rt_extraction_window: 0.0
adv_opts|mz_extraction_window_unit: ppm
adv_opts|mz_extraction_window_ms1_unit: ppm
adv_opts|use_ms1_ion_mobility: True
adv_opts|matching_window_only: False
adv_opts|irt_mz_extraction_window: 50.0
adv_opts|irt_mz_extraction_window_unit: ppm
adv_opts|irt_im_extraction_window: -1.0
adv_opts|min_rsq: 0.95
adv_opts|min_coverage: 0.6
adv_opts|split_file_input: False
adv_opts|use_elution_model_score: False
adv_opts|readOptions: normal
adv_opts|mz_correction_function: none
adv_opts|extraction_function: tophat
adv_opts|batchSize: 1000
adv_opts|ms1_isotopes: 3
adv_opts|force: False
adv_opts|test: false
OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_features_FLAG', 'out_chrom_FLAG', 'out_qc_FLAG']
name: value
name: value
name: value
name: value
OpenSwathWorkflow_1_input.mzML
OpenSwathWorkflow_1_input.TraML
OpenSwathWorkflow_1_input.trafoXML
value
Test-2 in: OpenSwathWorkflow_2_input.mzXML
tr: OpenSwathWorkflow_2_input.TraML
sonar: False
rt_extraction_window: 600.0
ion_mobility_window: -1.0
mz_extraction_window: 50.0
mz_extraction_window_ms1: 50.0
im_extraction_window_ms1: -1.0
Calibration|ms1_im_calibration: False
Calibration|im_correction_function: linear
Calibration|debug_im_file:
Calibration|debug_mz_file:
Library|retentionTimeInterpretation: iRT
Library|override_group_label_check: False
Library|force_invalid_mods: False
RTNormalization|alignmentMethod: linear
RTNormalization|outlierMethod: iter_residual
RTNormalization|useIterativeChauvenet: False
RTNormalization|RANSACMaxIterations: 1000
RTNormalization|RANSACMaxPercentRTThreshold: 3
RTNormalization|RANSACSamplingSize: 10
RTNormalization|estimateBestPeptides: False
RTNormalization|InitialQualityCutoff: 0.5
RTNormalization|OverallQualityCutoff: 5.5
RTNormalization|NrRTBins: 10
RTNormalization|MinPeptidesPerBin: 1
RTNormalization|MinBinsFilled: 8
RTNormalization|lowess|span: 0.05
RTNormalization|b_spline|num_nodes: 5
Scoring|stop_report_after_feature: 5
Scoring|rt_normalization_factor: 100.0
Scoring|quantification_cutoff: 0.0
Scoring|write_convex_hull: False
Scoring|spectrum_addition_method: simple
Scoring|add_up_spectra: 1
Scoring|spacing_for_spectra_resampling: 0.005
Scoring|uis_threshold_sn: -1
Scoring|uis_threshold_peak_area: 0
Scoring|scoring_model: default
Scoring|im_extra_drift: 0.0
Scoring|strict: True
Scoring|TransitionGroupPicker|stop_after_feature: -1
Scoring|TransitionGroupPicker|min_peak_width: -1.0
Scoring|TransitionGroupPicker|peak_integration: original
Scoring|TransitionGroupPicker|background_subtraction: none
Scoring|TransitionGroupPicker|recalculate_peaks: True
Scoring|TransitionGroupPicker|use_precursors: False
Scoring|TransitionGroupPicker|use_consensus: True
Scoring|TransitionGroupPicker|recalculate_peaks_max_z: 0.75
Scoring|TransitionGroupPicker|minimal_quality: -1.5
Scoring|TransitionGroupPicker|resample_boundary: 15.0
Scoring|TransitionGroupPicker|compute_peak_quality: False
Scoring|TransitionGroupPicker|compute_peak_shape_metrics: False
Scoring|TransitionGroupPicker|compute_total_mi: False
Scoring|TransitionGroupPicker|boundary_selection_method: largest
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_frame_length: 11
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_polynomial_order: 3
Scoring|TransitionGroupPicker|PeakPickerMRM|gauss_width: 30.0
Scoring|TransitionGroupPicker|PeakPickerMRM|use_gauss: False
Scoring|TransitionGroupPicker|PeakPickerMRM|peak_width: -1.0
Scoring|TransitionGroupPicker|PeakPickerMRM|signal_to_noise: 0.1
Scoring|TransitionGroupPicker|PeakPickerMRM|write_sn_log_messages: False
Scoring|TransitionGroupPicker|PeakPickerMRM|remove_overlapping_peaks: True
Scoring|TransitionGroupPicker|PeakPickerMRM|method: corrected
Scoring|TransitionGroupPicker|PeakIntegrator|integration_type: intensity_sum
Scoring|TransitionGroupPicker|PeakIntegrator|baseline_type: base_to_base
Scoring|TransitionGroupPicker|PeakIntegrator|fit_EMG: False
Scoring|DIAScoring|dia_extraction_window: 0.05
Scoring|DIAScoring|dia_extraction_unit: Th
Scoring|DIAScoring|dia_centroided: False
Scoring|DIAScoring|dia_byseries_intensity_min: 300.0
Scoring|DIAScoring|dia_byseries_ppm_diff: 10.0
Scoring|DIAScoring|dia_nr_isotopes: 4
Scoring|DIAScoring|dia_nr_charges: 4
Scoring|DIAScoring|peak_before_mono_max_ppm_diff: 20.0
Scoring|EMGScoring|max_iteration: 10
Scoring|EMGScoring|init_mom: False
Scoring|Scores|use_shape_score: True
Scoring|Scores|use_coelution_score: True
Scoring|Scores|use_rt_score: True
Scoring|Scores|use_library_score: True
Scoring|Scores|use_intensity_score: True
Scoring|Scores|use_nr_peaks_score: True
Scoring|Scores|use_total_xic_score: True
Scoring|Scores|use_total_mi_score: False
Scoring|Scores|use_sn_score: True
Scoring|Scores|use_mi_score: True
Scoring|Scores|use_dia_scores: True
Scoring|Scores|use_ms1_correlation: False
Scoring|Scores|use_sonar_scores: False
Scoring|Scores|use_ion_mobility_scores: False
Scoring|Scores|use_ms1_fullscan: False
Scoring|Scores|use_ms1_mi: True
Scoring|Scores|use_uis_scores: False
Scoring|Scores|use_ionseries_scores: True
Scoring|Scores|use_ms2_isotope_scores: True
adv_opts|rt_norm: OpenSwathWorkflow_2_input.trafoXML
adv_opts|sort_swath_maps: False
adv_opts|enable_ms1: False
adv_opts|enable_ipf: True
adv_opts|out_chrom_type: mzML
adv_opts|min_upper_edge_dist: 0.0
adv_opts|extra_rt_extraction_window: 0.0
adv_opts|mz_extraction_window_unit: ppm
adv_opts|mz_extraction_window_ms1_unit: ppm
adv_opts|use_ms1_ion_mobility: True
adv_opts|matching_window_only: False
adv_opts|irt_mz_extraction_window: 50.0
adv_opts|irt_mz_extraction_window_unit: ppm
adv_opts|irt_im_extraction_window: -1.0
adv_opts|min_rsq: 0.95
adv_opts|min_coverage: 0.6
adv_opts|split_file_input: False
adv_opts|use_elution_model_score: False
adv_opts|readOptions: normal
adv_opts|mz_correction_function: none
adv_opts|extraction_function: tophat
adv_opts|batchSize: 1000
adv_opts|ms1_isotopes: 3
adv_opts|force: False
adv_opts|test: false
OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_features_FLAG', 'out_chrom_FLAG']
name: value
name: value
name: value
OpenSwathWorkflow_2_input.mzXML
OpenSwathWorkflow_2_input.TraML
OpenSwathWorkflow_2_input.trafoXML
value
Test-3 in: OpenSwathWorkflow_1_input.mzML
tr: OpenSwathWorkflow_1_input.TraML
sonar: False
rt_extraction_window: 600.0
ion_mobility_window: -1.0
mz_extraction_window: 50.0
mz_extraction_window_ms1: 50.0
im_extraction_window_ms1: -1.0
Calibration|ms1_im_calibration: False
Calibration|im_correction_function: linear
Calibration|debug_im_file:
Calibration|debug_mz_file:
Library|retentionTimeInterpretation: iRT
Library|override_group_label_check: False
Library|force_invalid_mods: False
RTNormalization|alignmentMethod: linear
RTNormalization|outlierMethod: iter_residual
RTNormalization|useIterativeChauvenet: False
RTNormalization|RANSACMaxIterations: 1000
RTNormalization|RANSACMaxPercentRTThreshold: 3
RTNormalization|RANSACSamplingSize: 10
RTNormalization|estimateBestPeptides: False
RTNormalization|InitialQualityCutoff: 0.5
RTNormalization|OverallQualityCutoff: 5.5
RTNormalization|NrRTBins: 10
RTNormalization|MinPeptidesPerBin: 1
RTNormalization|MinBinsFilled: 8
RTNormalization|lowess|span: 0.05
RTNormalization|b_spline|num_nodes: 5
Scoring|stop_report_after_feature: 5
Scoring|rt_normalization_factor: 100.0
Scoring|quantification_cutoff: 0.0
Scoring|write_convex_hull: False
Scoring|spectrum_addition_method: simple
Scoring|add_up_spectra: 1
Scoring|spacing_for_spectra_resampling: 0.005
Scoring|uis_threshold_sn: -1
Scoring|uis_threshold_peak_area: 0
Scoring|scoring_model: default
Scoring|im_extra_drift: 0.0
Scoring|strict: True
Scoring|TransitionGroupPicker|stop_after_feature: -1
Scoring|TransitionGroupPicker|min_peak_width: -1.0
Scoring|TransitionGroupPicker|peak_integration: original
Scoring|TransitionGroupPicker|background_subtraction: none
Scoring|TransitionGroupPicker|recalculate_peaks: True
Scoring|TransitionGroupPicker|use_precursors: False
Scoring|TransitionGroupPicker|use_consensus: True
Scoring|TransitionGroupPicker|recalculate_peaks_max_z: 0.75
Scoring|TransitionGroupPicker|minimal_quality: -1.5
Scoring|TransitionGroupPicker|resample_boundary: 15.0
Scoring|TransitionGroupPicker|compute_peak_quality: False
Scoring|TransitionGroupPicker|compute_peak_shape_metrics: False
Scoring|TransitionGroupPicker|compute_total_mi: False
Scoring|TransitionGroupPicker|boundary_selection_method: largest
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_frame_length: 11
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_polynomial_order: 3
Scoring|TransitionGroupPicker|PeakPickerMRM|gauss_width: 30.0
Scoring|TransitionGroupPicker|PeakPickerMRM|use_gauss: False
Scoring|TransitionGroupPicker|PeakPickerMRM|peak_width: -1.0
Scoring|TransitionGroupPicker|PeakPickerMRM|signal_to_noise: 0.1
Scoring|TransitionGroupPicker|PeakPickerMRM|write_sn_log_messages: False
Scoring|TransitionGroupPicker|PeakPickerMRM|remove_overlapping_peaks: True
Scoring|TransitionGroupPicker|PeakPickerMRM|method: corrected
Scoring|TransitionGroupPicker|PeakIntegrator|integration_type: intensity_sum
Scoring|TransitionGroupPicker|PeakIntegrator|baseline_type: base_to_base
Scoring|TransitionGroupPicker|PeakIntegrator|fit_EMG: False
Scoring|DIAScoring|dia_extraction_window: 0.05
Scoring|DIAScoring|dia_extraction_unit: Th
Scoring|DIAScoring|dia_centroided: False
Scoring|DIAScoring|dia_byseries_intensity_min: 300.0
Scoring|DIAScoring|dia_byseries_ppm_diff: 10.0
Scoring|DIAScoring|dia_nr_isotopes: 4
Scoring|DIAScoring|dia_nr_charges: 4
Scoring|DIAScoring|peak_before_mono_max_ppm_diff: 20.0
Scoring|EMGScoring|max_iteration: 10
Scoring|EMGScoring|init_mom: False
Scoring|Scores|use_shape_score: True
Scoring|Scores|use_coelution_score: True
Scoring|Scores|use_rt_score: True
Scoring|Scores|use_library_score: True
Scoring|Scores|use_intensity_score: True
Scoring|Scores|use_nr_peaks_score: True
Scoring|Scores|use_total_xic_score: True
Scoring|Scores|use_total_mi_score: False
Scoring|Scores|use_sn_score: True
Scoring|Scores|use_mi_score: True
Scoring|Scores|use_dia_scores: True
Scoring|Scores|use_ms1_correlation: False
Scoring|Scores|use_sonar_scores: False
Scoring|Scores|use_ion_mobility_scores: False
Scoring|Scores|use_ms1_fullscan: False
Scoring|Scores|use_ms1_mi: True
Scoring|Scores|use_uis_scores: False
Scoring|Scores|use_ionseries_scores: True
Scoring|Scores|use_ms2_isotope_scores: True
adv_opts|rt_norm: OpenSwathWorkflow_1_input.trafoXML
adv_opts|sort_swath_maps: False
adv_opts|enable_ms1: True
adv_opts|enable_ipf: True
adv_opts|out_chrom_type: mzML
adv_opts|min_upper_edge_dist: 0.0
adv_opts|extra_rt_extraction_window: 0.0
adv_opts|mz_extraction_window_unit: ppm
adv_opts|mz_extraction_window_ms1_unit: ppm
adv_opts|use_ms1_ion_mobility: True
adv_opts|matching_window_only: False
adv_opts|irt_mz_extraction_window: 50.0
adv_opts|irt_mz_extraction_window_unit: ppm
adv_opts|irt_im_extraction_window: -1.0
adv_opts|min_rsq: 0.95
adv_opts|min_coverage: 0.6
adv_opts|split_file_input: False
adv_opts|use_elution_model_score: False
adv_opts|readOptions: normal
adv_opts|mz_correction_function: none
adv_opts|extraction_function: tophat
adv_opts|batchSize: 1000
adv_opts|ms1_isotopes: 3
adv_opts|force: False
adv_opts|test: false
OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_features_FLAG', 'out_chrom_FLAG']
name: value
name: value
name: value
OpenSwathWorkflow_1_input.mzML
OpenSwathWorkflow_1_input.TraML
OpenSwathWorkflow_1_input.trafoXML
value
Test-4 in: OpenSwathWorkflow_1_input.mzML
tr: OpenSwathWorkflow_1_input.TraML
sonar: False
rt_extraction_window: 600.0
ion_mobility_window: -1.0
mz_extraction_window: 50.0
mz_extraction_window_ms1: 50.0
im_extraction_window_ms1: -1.0
Calibration|ms1_im_calibration: False
Calibration|im_correction_function: linear
Calibration|debug_im_file:
Calibration|debug_mz_file:
Library|retentionTimeInterpretation: iRT
Library|override_group_label_check: False
Library|force_invalid_mods: False
RTNormalization|alignmentMethod: linear
RTNormalization|outlierMethod: iter_residual
RTNormalization|useIterativeChauvenet: False
RTNormalization|RANSACMaxIterations: 1000
RTNormalization|RANSACMaxPercentRTThreshold: 3
RTNormalization|RANSACSamplingSize: 10
RTNormalization|estimateBestPeptides: False
RTNormalization|InitialQualityCutoff: 0.5
RTNormalization|OverallQualityCutoff: 5.5
RTNormalization|NrRTBins: 10
RTNormalization|MinPeptidesPerBin: 1
RTNormalization|MinBinsFilled: 8
RTNormalization|lowess|span: 0.05
RTNormalization|b_spline|num_nodes: 5
Scoring|stop_report_after_feature: 5
Scoring|rt_normalization_factor: 100.0
Scoring|quantification_cutoff: 0.0
Scoring|write_convex_hull: False
Scoring|spectrum_addition_method: simple
Scoring|add_up_spectra: 1
Scoring|spacing_for_spectra_resampling: 0.005
Scoring|uis_threshold_sn: -1
Scoring|uis_threshold_peak_area: 0
Scoring|scoring_model: default
Scoring|im_extra_drift: 0.0
Scoring|strict: True
Scoring|TransitionGroupPicker|stop_after_feature: -1
Scoring|TransitionGroupPicker|min_peak_width: -1.0
Scoring|TransitionGroupPicker|peak_integration: original
Scoring|TransitionGroupPicker|background_subtraction: none
Scoring|TransitionGroupPicker|recalculate_peaks: True
Scoring|TransitionGroupPicker|use_precursors: False
Scoring|TransitionGroupPicker|use_consensus: True
Scoring|TransitionGroupPicker|recalculate_peaks_max_z: 0.75
Scoring|TransitionGroupPicker|minimal_quality: -1.5
Scoring|TransitionGroupPicker|resample_boundary: 15.0
Scoring|TransitionGroupPicker|compute_peak_quality: False
Scoring|TransitionGroupPicker|compute_peak_shape_metrics: False
Scoring|TransitionGroupPicker|compute_total_mi: False
Scoring|TransitionGroupPicker|boundary_selection_method: largest
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_frame_length: 11
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_polynomial_order: 3
Scoring|TransitionGroupPicker|PeakPickerMRM|gauss_width: 30.0
Scoring|TransitionGroupPicker|PeakPickerMRM|use_gauss: False
Scoring|TransitionGroupPicker|PeakPickerMRM|peak_width: -1.0
Scoring|TransitionGroupPicker|PeakPickerMRM|signal_to_noise: 0.1
Scoring|TransitionGroupPicker|PeakPickerMRM|write_sn_log_messages: False
Scoring|TransitionGroupPicker|PeakPickerMRM|remove_overlapping_peaks: True
Scoring|TransitionGroupPicker|PeakPickerMRM|method: corrected
Scoring|TransitionGroupPicker|PeakIntegrator|integration_type: intensity_sum
Scoring|TransitionGroupPicker|PeakIntegrator|baseline_type: base_to_base
Scoring|TransitionGroupPicker|PeakIntegrator|fit_EMG: False
Scoring|DIAScoring|dia_extraction_window: 0.05
Scoring|DIAScoring|dia_extraction_unit: Th
Scoring|DIAScoring|dia_centroided: False
Scoring|DIAScoring|dia_byseries_intensity_min: 300.0
Scoring|DIAScoring|dia_byseries_ppm_diff: 10.0
Scoring|DIAScoring|dia_nr_isotopes: 4
Scoring|DIAScoring|dia_nr_charges: 4
Scoring|DIAScoring|peak_before_mono_max_ppm_diff: 20.0
Scoring|EMGScoring|max_iteration: 10
Scoring|EMGScoring|init_mom: False
Scoring|Scores|use_shape_score: True
Scoring|Scores|use_coelution_score: True
Scoring|Scores|use_rt_score: True
Scoring|Scores|use_library_score: True
Scoring|Scores|use_intensity_score: True
Scoring|Scores|use_nr_peaks_score: True
Scoring|Scores|use_total_xic_score: True
Scoring|Scores|use_total_mi_score: False
Scoring|Scores|use_sn_score: True
Scoring|Scores|use_mi_score: True
Scoring|Scores|use_dia_scores: True
Scoring|Scores|use_ms1_correlation: False
Scoring|Scores|use_sonar_scores: False
Scoring|Scores|use_ion_mobility_scores: False
Scoring|Scores|use_ms1_fullscan: False
Scoring|Scores|use_ms1_mi: True
Scoring|Scores|use_uis_scores: False
Scoring|Scores|use_ionseries_scores: True
Scoring|Scores|use_ms2_isotope_scores: True
adv_opts|rt_norm: OpenSwathWorkflow_1_input.trafoXML
adv_opts|sort_swath_maps: False
adv_opts|enable_ms1: True
adv_opts|enable_ipf: True
adv_opts|out_chrom_type: mzML
adv_opts|min_upper_edge_dist: 0.0
adv_opts|extra_rt_extraction_window: 0.0
adv_opts|mz_extraction_window_unit: ppm
adv_opts|mz_extraction_window_ms1_unit: ppm
adv_opts|use_ms1_ion_mobility: True
adv_opts|matching_window_only: False
adv_opts|irt_mz_extraction_window: 50.0
adv_opts|irt_mz_extraction_window_unit: ppm
adv_opts|irt_im_extraction_window: -1.0
adv_opts|min_rsq: 0.95
adv_opts|min_coverage: 0.6
adv_opts|split_file_input: False
adv_opts|use_elution_model_score: False
adv_opts|readOptions: normal
adv_opts|mz_correction_function: none
adv_opts|extraction_function: tophat
adv_opts|batchSize: 1000
adv_opts|ms1_isotopes: 3
adv_opts|force: False
adv_opts|test: false
OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_tsv_FLAG', 'out_chrom_FLAG']
name: value
name: value
name: value
OpenSwathWorkflow_1_input.mzML
OpenSwathWorkflow_1_input.TraML
OpenSwathWorkflow_1_input.trafoXML
value
Test-5 in: OpenSwathWorkflow_1_input.mzML
tr: OpenSwathWorkflow_1_input.TraML
sonar: False
rt_extraction_window: 600.0
ion_mobility_window: -1.0
mz_extraction_window: 50.0
mz_extraction_window_ms1: 50.0
im_extraction_window_ms1: -1.0
Calibration|ms1_im_calibration: False
Calibration|im_correction_function: linear
Calibration|debug_im_file:
Calibration|debug_mz_file:
Library|retentionTimeInterpretation: iRT
Library|override_group_label_check: False
Library|force_invalid_mods: False
RTNormalization|alignmentMethod: linear
RTNormalization|outlierMethod: iter_residual
RTNormalization|useIterativeChauvenet: False
RTNormalization|RANSACMaxIterations: 1000
RTNormalization|RANSACMaxPercentRTThreshold: 3
RTNormalization|RANSACSamplingSize: 10
RTNormalization|estimateBestPeptides: False
RTNormalization|InitialQualityCutoff: 0.5
RTNormalization|OverallQualityCutoff: 5.5
RTNormalization|NrRTBins: 10
RTNormalization|MinPeptidesPerBin: 1
RTNormalization|MinBinsFilled: 8
RTNormalization|lowess|span: 0.05
RTNormalization|b_spline|num_nodes: 5
Scoring|stop_report_after_feature: 5
Scoring|rt_normalization_factor: 100.0
Scoring|quantification_cutoff: 0.0
Scoring|write_convex_hull: False
Scoring|spectrum_addition_method: simple
Scoring|add_up_spectra: 1
Scoring|spacing_for_spectra_resampling: 0.005
Scoring|uis_threshold_sn: -1
Scoring|uis_threshold_peak_area: 0
Scoring|scoring_model: default
Scoring|im_extra_drift: 0.0
Scoring|strict: True
Scoring|TransitionGroupPicker|stop_after_feature: -1
Scoring|TransitionGroupPicker|min_peak_width: -1.0
Scoring|TransitionGroupPicker|peak_integration: original
Scoring|TransitionGroupPicker|background_subtraction: none
Scoring|TransitionGroupPicker|recalculate_peaks: True
Scoring|TransitionGroupPicker|use_precursors: False
Scoring|TransitionGroupPicker|use_consensus: True
Scoring|TransitionGroupPicker|recalculate_peaks_max_z: 0.75
Scoring|TransitionGroupPicker|minimal_quality: -1.5
Scoring|TransitionGroupPicker|resample_boundary: 15.0
Scoring|TransitionGroupPicker|compute_peak_quality: False
Scoring|TransitionGroupPicker|compute_peak_shape_metrics: False
Scoring|TransitionGroupPicker|compute_total_mi: False
Scoring|TransitionGroupPicker|boundary_selection_method: largest
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_frame_length: 11
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_polynomial_order: 3
Scoring|TransitionGroupPicker|PeakPickerMRM|gauss_width: 30.0
Scoring|TransitionGroupPicker|PeakPickerMRM|use_gauss: False
Scoring|TransitionGroupPicker|PeakPickerMRM|peak_width: -1.0
Scoring|TransitionGroupPicker|PeakPickerMRM|signal_to_noise: 0.1
Scoring|TransitionGroupPicker|PeakPickerMRM|write_sn_log_messages: False
Scoring|TransitionGroupPicker|PeakPickerMRM|remove_overlapping_peaks: True
Scoring|TransitionGroupPicker|PeakPickerMRM|method: corrected
Scoring|TransitionGroupPicker|PeakIntegrator|integration_type: intensity_sum
Scoring|TransitionGroupPicker|PeakIntegrator|baseline_type: base_to_base
Scoring|TransitionGroupPicker|PeakIntegrator|fit_EMG: False
Scoring|DIAScoring|dia_extraction_window: 0.05
Scoring|DIAScoring|dia_extraction_unit: Th
Scoring|DIAScoring|dia_centroided: False
Scoring|DIAScoring|dia_byseries_intensity_min: 300.0
Scoring|DIAScoring|dia_byseries_ppm_diff: 10.0
Scoring|DIAScoring|dia_nr_isotopes: 4
Scoring|DIAScoring|dia_nr_charges: 4
Scoring|DIAScoring|peak_before_mono_max_ppm_diff: 20.0
Scoring|EMGScoring|max_iteration: 10
Scoring|EMGScoring|init_mom: False
Scoring|Scores|use_shape_score: True
Scoring|Scores|use_coelution_score: True
Scoring|Scores|use_rt_score: True
Scoring|Scores|use_library_score: True
Scoring|Scores|use_intensity_score: True
Scoring|Scores|use_nr_peaks_score: True
Scoring|Scores|use_total_xic_score: True
Scoring|Scores|use_total_mi_score: False
Scoring|Scores|use_sn_score: True
Scoring|Scores|use_mi_score: True
Scoring|Scores|use_dia_scores: True
Scoring|Scores|use_ms1_correlation: False
Scoring|Scores|use_sonar_scores: False
Scoring|Scores|use_ion_mobility_scores: False
Scoring|Scores|use_ms1_fullscan: False
Scoring|Scores|use_ms1_mi: True
Scoring|Scores|use_uis_scores: False
Scoring|Scores|use_ionseries_scores: True
Scoring|Scores|use_ms2_isotope_scores: True
adv_opts|rt_norm: OpenSwathWorkflow_1_input.trafoXML
adv_opts|sort_swath_maps: False
adv_opts|enable_ms1: True
adv_opts|enable_ipf: True
adv_opts|out_chrom_type: mzML
adv_opts|min_upper_edge_dist: 0.0
adv_opts|extra_rt_extraction_window: 0.0
adv_opts|mz_extraction_window_unit: ppm
adv_opts|mz_extraction_window_ms1_unit: ppm
adv_opts|use_ms1_ion_mobility: True
adv_opts|matching_window_only: False
adv_opts|irt_mz_extraction_window: 50.0
adv_opts|irt_mz_extraction_window_unit: ppm
adv_opts|irt_im_extraction_window: -1.0
adv_opts|min_rsq: 0.95
adv_opts|min_coverage: 0.6
adv_opts|split_file_input: False
adv_opts|use_elution_model_score: False
adv_opts|readOptions: cache
adv_opts|mz_correction_function: none
adv_opts|extraction_function: tophat
adv_opts|batchSize: 1000
adv_opts|ms1_isotopes: 3
adv_opts|force: False
adv_opts|test: false
OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_features_FLAG', 'out_chrom_FLAG']
name: value
name: value
name: value
OpenSwathWorkflow_1_input.mzML
OpenSwathWorkflow_1_input.TraML
OpenSwathWorkflow_1_input.trafoXML
value
Test-6 in: OpenSwathWorkflow_1_input.mzML
tr: OpenSwathWorkflow_1_input.TraML
sonar: False
rt_extraction_window: 600.0
ion_mobility_window: -1.0
mz_extraction_window: 50.0
mz_extraction_window_ms1: 50.0
im_extraction_window_ms1: -1.0
Calibration|ms1_im_calibration: False
Calibration|im_correction_function: linear
Calibration|debug_im_file:
Calibration|debug_mz_file:
Library|retentionTimeInterpretation: iRT
Library|override_group_label_check: False
Library|force_invalid_mods: False
RTNormalization|alignmentMethod: linear
RTNormalization|outlierMethod: iter_residual
RTNormalization|useIterativeChauvenet: False
RTNormalization|RANSACMaxIterations: 1000
RTNormalization|RANSACMaxPercentRTThreshold: 3
RTNormalization|RANSACSamplingSize: 10
RTNormalization|estimateBestPeptides: False
RTNormalization|InitialQualityCutoff: 0.5
RTNormalization|OverallQualityCutoff: 5.5
RTNormalization|NrRTBins: 10
RTNormalization|MinPeptidesPerBin: 1
RTNormalization|MinBinsFilled: 8
RTNormalization|lowess|span: 0.05
RTNormalization|b_spline|num_nodes: 5
Scoring|stop_report_after_feature: 5
Scoring|rt_normalization_factor: 100.0
Scoring|quantification_cutoff: 0.0
Scoring|write_convex_hull: False
Scoring|spectrum_addition_method: simple
Scoring|add_up_spectra: 1
Scoring|spacing_for_spectra_resampling: 0.005
Scoring|uis_threshold_sn: -1
Scoring|uis_threshold_peak_area: 0
Scoring|scoring_model: default
Scoring|im_extra_drift: 0.0
Scoring|strict: True
Scoring|TransitionGroupPicker|stop_after_feature: -1
Scoring|TransitionGroupPicker|min_peak_width: -1.0
Scoring|TransitionGroupPicker|peak_integration: original
Scoring|TransitionGroupPicker|background_subtraction: none
Scoring|TransitionGroupPicker|recalculate_peaks: True
Scoring|TransitionGroupPicker|use_precursors: False
Scoring|TransitionGroupPicker|use_consensus: True
Scoring|TransitionGroupPicker|recalculate_peaks_max_z: 0.75
Scoring|TransitionGroupPicker|minimal_quality: -1.5
Scoring|TransitionGroupPicker|resample_boundary: 15.0
Scoring|TransitionGroupPicker|compute_peak_quality: False
Scoring|TransitionGroupPicker|compute_peak_shape_metrics: False
Scoring|TransitionGroupPicker|compute_total_mi: False
Scoring|TransitionGroupPicker|boundary_selection_method: largest
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_frame_length: 11
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_polynomial_order: 3
Scoring|TransitionGroupPicker|PeakPickerMRM|gauss_width: 30.0
Scoring|TransitionGroupPicker|PeakPickerMRM|use_gauss: False
Scoring|TransitionGroupPicker|PeakPickerMRM|peak_width: -1.0
Scoring|TransitionGroupPicker|PeakPickerMRM|signal_to_noise: 0.1
Scoring|TransitionGroupPicker|PeakPickerMRM|write_sn_log_messages: False
Scoring|TransitionGroupPicker|PeakPickerMRM|remove_overlapping_peaks: True
Scoring|TransitionGroupPicker|PeakPickerMRM|method: corrected
Scoring|TransitionGroupPicker|PeakIntegrator|integration_type: intensity_sum
Scoring|TransitionGroupPicker|PeakIntegrator|baseline_type: base_to_base
Scoring|TransitionGroupPicker|PeakIntegrator|fit_EMG: False
Scoring|DIAScoring|dia_extraction_window: 0.05
Scoring|DIAScoring|dia_extraction_unit: Th
Scoring|DIAScoring|dia_centroided: False
Scoring|DIAScoring|dia_byseries_intensity_min: 300.0
Scoring|DIAScoring|dia_byseries_ppm_diff: 10.0
Scoring|DIAScoring|dia_nr_isotopes: 4
Scoring|DIAScoring|dia_nr_charges: 4
Scoring|DIAScoring|peak_before_mono_max_ppm_diff: 20.0
Scoring|EMGScoring|max_iteration: 10
Scoring|EMGScoring|init_mom: False
Scoring|Scores|use_shape_score: True
Scoring|Scores|use_coelution_score: True
Scoring|Scores|use_rt_score: True
Scoring|Scores|use_library_score: True
Scoring|Scores|use_intensity_score: True
Scoring|Scores|use_nr_peaks_score: True
Scoring|Scores|use_total_xic_score: True
Scoring|Scores|use_total_mi_score: False
Scoring|Scores|use_sn_score: True
Scoring|Scores|use_mi_score: True
Scoring|Scores|use_dia_scores: True
Scoring|Scores|use_ms1_correlation: False
Scoring|Scores|use_sonar_scores: False
Scoring|Scores|use_ion_mobility_scores: False
Scoring|Scores|use_ms1_fullscan: False
Scoring|Scores|use_ms1_mi: True
Scoring|Scores|use_uis_scores: False
Scoring|Scores|use_ionseries_scores: True
Scoring|Scores|use_ms2_isotope_scores: True
adv_opts|rt_norm: OpenSwathWorkflow_1_input.trafoXML
adv_opts|sort_swath_maps: False
adv_opts|enable_ms1: True
adv_opts|enable_ipf: True
adv_opts|out_chrom_type: mzML
adv_opts|min_upper_edge_dist: 0.0
adv_opts|extra_rt_extraction_window: 0.0
adv_opts|mz_extraction_window_unit: ppm
adv_opts|mz_extraction_window_ms1_unit: ppm
adv_opts|use_ms1_ion_mobility: True
adv_opts|matching_window_only: False
adv_opts|irt_mz_extraction_window: 50.0
adv_opts|irt_mz_extraction_window_unit: ppm
adv_opts|irt_im_extraction_window: -1.0
adv_opts|min_rsq: 0.95
adv_opts|min_coverage: 0.6
adv_opts|split_file_input: False
adv_opts|use_elution_model_score: False
adv_opts|readOptions: cacheWorkingInMemory
adv_opts|mz_correction_function: none
adv_opts|extraction_function: tophat
adv_opts|batchSize: 1000
adv_opts|ms1_isotopes: 3
adv_opts|force: False
adv_opts|test: false
OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_features_FLAG', 'out_chrom_FLAG']
name: value
name: value
name: value
OpenSwathWorkflow_1_input.mzML
OpenSwathWorkflow_1_input.TraML
OpenSwathWorkflow_1_input.trafoXML
value
Test-7 in: OpenSwathWorkflow_1_input.mzML
tr: OpenSwathWorkflow_1_input.TraML
swath_windows_file: swath_windows.txt
sonar: False
rt_extraction_window: 600.0
ion_mobility_window: -1.0
mz_extraction_window: 50.0
mz_extraction_window_ms1: 50.0
im_extraction_window_ms1: -1.0
Calibration|ms1_im_calibration: False
Calibration|im_correction_function: linear
Calibration|debug_im_file:
Calibration|debug_mz_file:
Library|retentionTimeInterpretation: iRT
Library|override_group_label_check: False
Library|force_invalid_mods: False
RTNormalization|alignmentMethod: linear
RTNormalization|outlierMethod: iter_residual
RTNormalization|useIterativeChauvenet: False
RTNormalization|RANSACMaxIterations: 1000
RTNormalization|RANSACMaxPercentRTThreshold: 3
RTNormalization|RANSACSamplingSize: 10
RTNormalization|estimateBestPeptides: False
RTNormalization|InitialQualityCutoff: 0.5
RTNormalization|OverallQualityCutoff: 5.5
RTNormalization|NrRTBins: 10
RTNormalization|MinPeptidesPerBin: 1
RTNormalization|MinBinsFilled: 8
RTNormalization|lowess|span: 0.05
RTNormalization|b_spline|num_nodes: 5
Scoring|stop_report_after_feature: 5
Scoring|rt_normalization_factor: 100.0
Scoring|quantification_cutoff: 0.0
Scoring|write_convex_hull: False
Scoring|spectrum_addition_method: simple
Scoring|add_up_spectra: 1
Scoring|spacing_for_spectra_resampling: 0.005
Scoring|uis_threshold_sn: -1
Scoring|uis_threshold_peak_area: 0
Scoring|scoring_model: default
Scoring|im_extra_drift: 0.0
Scoring|strict: True
Scoring|TransitionGroupPicker|stop_after_feature: -1
Scoring|TransitionGroupPicker|min_peak_width: -1.0
Scoring|TransitionGroupPicker|peak_integration: original
Scoring|TransitionGroupPicker|background_subtraction: none
Scoring|TransitionGroupPicker|recalculate_peaks: True
Scoring|TransitionGroupPicker|use_precursors: False
Scoring|TransitionGroupPicker|use_consensus: True
Scoring|TransitionGroupPicker|recalculate_peaks_max_z: 0.75
Scoring|TransitionGroupPicker|minimal_quality: -1.5
Scoring|TransitionGroupPicker|resample_boundary: 15.0
Scoring|TransitionGroupPicker|compute_peak_quality: False
Scoring|TransitionGroupPicker|compute_peak_shape_metrics: False
Scoring|TransitionGroupPicker|compute_total_mi: False
Scoring|TransitionGroupPicker|boundary_selection_method: largest
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_frame_length: 11
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_polynomial_order: 3
Scoring|TransitionGroupPicker|PeakPickerMRM|gauss_width: 30.0
Scoring|TransitionGroupPicker|PeakPickerMRM|use_gauss: False
Scoring|TransitionGroupPicker|PeakPickerMRM|peak_width: -1.0
Scoring|TransitionGroupPicker|PeakPickerMRM|signal_to_noise: 0.1
Scoring|TransitionGroupPicker|PeakPickerMRM|write_sn_log_messages: False
Scoring|TransitionGroupPicker|PeakPickerMRM|remove_overlapping_peaks: True
Scoring|TransitionGroupPicker|PeakPickerMRM|method: corrected
Scoring|TransitionGroupPicker|PeakIntegrator|integration_type: intensity_sum
Scoring|TransitionGroupPicker|PeakIntegrator|baseline_type: base_to_base
Scoring|TransitionGroupPicker|PeakIntegrator|fit_EMG: False
Scoring|DIAScoring|dia_extraction_window: 0.05
Scoring|DIAScoring|dia_extraction_unit: Th
Scoring|DIAScoring|dia_centroided: False
Scoring|DIAScoring|dia_byseries_intensity_min: 300.0
Scoring|DIAScoring|dia_byseries_ppm_diff: 10.0
Scoring|DIAScoring|dia_nr_isotopes: 4
Scoring|DIAScoring|dia_nr_charges: 4
Scoring|DIAScoring|peak_before_mono_max_ppm_diff: 20.0
Scoring|EMGScoring|max_iteration: 10
Scoring|EMGScoring|init_mom: False
Scoring|Scores|use_shape_score: True
Scoring|Scores|use_coelution_score: True
Scoring|Scores|use_rt_score: True
Scoring|Scores|use_library_score: True
Scoring|Scores|use_intensity_score: True
Scoring|Scores|use_nr_peaks_score: True
Scoring|Scores|use_total_xic_score: True
Scoring|Scores|use_total_mi_score: False
Scoring|Scores|use_sn_score: True
Scoring|Scores|use_mi_score: True
Scoring|Scores|use_dia_scores: True
Scoring|Scores|use_ms1_correlation: False
Scoring|Scores|use_sonar_scores: False
Scoring|Scores|use_ion_mobility_scores: False
Scoring|Scores|use_ms1_fullscan: False
Scoring|Scores|use_ms1_mi: True
Scoring|Scores|use_uis_scores: False
Scoring|Scores|use_ionseries_scores: True
Scoring|Scores|use_ms2_isotope_scores: True
adv_opts|rt_norm: OpenSwathWorkflow_1_input.trafoXML
adv_opts|sort_swath_maps: False
adv_opts|enable_ms1: True
adv_opts|enable_ipf: True
adv_opts|out_chrom_type: mzML
adv_opts|min_upper_edge_dist: 0.0
adv_opts|extra_rt_extraction_window: 0.0
adv_opts|mz_extraction_window_unit: ppm
adv_opts|mz_extraction_window_ms1_unit: ppm
adv_opts|use_ms1_ion_mobility: True
adv_opts|matching_window_only: False
adv_opts|irt_mz_extraction_window: 50.0
adv_opts|irt_mz_extraction_window_unit: ppm
adv_opts|irt_im_extraction_window: -1.0
adv_opts|min_rsq: 0.95
adv_opts|min_coverage: 0.6
adv_opts|split_file_input: False
adv_opts|use_elution_model_score: False
adv_opts|readOptions: normal
adv_opts|mz_correction_function: none
adv_opts|extraction_function: tophat
adv_opts|batchSize: 1000
adv_opts|ms1_isotopes: 3
adv_opts|force: False
adv_opts|test: false
OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_features_FLAG', 'out_chrom_FLAG']
name: value
name: value
name: value
OpenSwathWorkflow_1_input.mzML
OpenSwathWorkflow_1_input.TraML
swath_windows.txt
OpenSwathWorkflow_1_input.trafoXML
value
Test-8 in: OpenSwathWorkflow_1_input.mzML
tr: OpenSwathWorkflow_1_input.TraML
swath_windows_file: swath_windows_overlap.txt
sonar: False
rt_extraction_window: 600.0
ion_mobility_window: -1.0
mz_extraction_window: 50.0
mz_extraction_window_ms1: 50.0
im_extraction_window_ms1: -1.0
Calibration|ms1_im_calibration: False
Calibration|im_correction_function: linear
Calibration|debug_im_file:
Calibration|debug_mz_file:
Library|retentionTimeInterpretation: iRT
Library|override_group_label_check: False
Library|force_invalid_mods: False
RTNormalization|alignmentMethod: linear
RTNormalization|outlierMethod: iter_residual
RTNormalization|useIterativeChauvenet: False
RTNormalization|RANSACMaxIterations: 1000
RTNormalization|RANSACMaxPercentRTThreshold: 3
RTNormalization|RANSACSamplingSize: 10
RTNormalization|estimateBestPeptides: False
RTNormalization|InitialQualityCutoff: 0.5
RTNormalization|OverallQualityCutoff: 5.5
RTNormalization|NrRTBins: 10
RTNormalization|MinPeptidesPerBin: 1
RTNormalization|MinBinsFilled: 8
RTNormalization|lowess|span: 0.05
RTNormalization|b_spline|num_nodes: 5
Scoring|stop_report_after_feature: 5
Scoring|rt_normalization_factor: 100.0
Scoring|quantification_cutoff: 0.0
Scoring|write_convex_hull: False
Scoring|spectrum_addition_method: simple
Scoring|add_up_spectra: 1
Scoring|spacing_for_spectra_resampling: 0.005
Scoring|uis_threshold_sn: -1
Scoring|uis_threshold_peak_area: 0
Scoring|scoring_model: default
Scoring|im_extra_drift: 0.0
Scoring|strict: True
Scoring|TransitionGroupPicker|stop_after_feature: -1
Scoring|TransitionGroupPicker|min_peak_width: -1.0
Scoring|TransitionGroupPicker|peak_integration: original
Scoring|TransitionGroupPicker|background_subtraction: none
Scoring|TransitionGroupPicker|recalculate_peaks: True
Scoring|TransitionGroupPicker|use_precursors: False
Scoring|TransitionGroupPicker|use_consensus: True
Scoring|TransitionGroupPicker|recalculate_peaks_max_z: 0.75
Scoring|TransitionGroupPicker|minimal_quality: -1.5
Scoring|TransitionGroupPicker|resample_boundary: 15.0
Scoring|TransitionGroupPicker|compute_peak_quality: False
Scoring|TransitionGroupPicker|compute_peak_shape_metrics: False
Scoring|TransitionGroupPicker|compute_total_mi: False
Scoring|TransitionGroupPicker|boundary_selection_method: largest
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_frame_length: 11
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_polynomial_order: 3
Scoring|TransitionGroupPicker|PeakPickerMRM|gauss_width: 30.0
Scoring|TransitionGroupPicker|PeakPickerMRM|use_gauss: False
Scoring|TransitionGroupPicker|PeakPickerMRM|peak_width: -1.0
Scoring|TransitionGroupPicker|PeakPickerMRM|signal_to_noise: 0.1
Scoring|TransitionGroupPicker|PeakPickerMRM|write_sn_log_messages: False
Scoring|TransitionGroupPicker|PeakPickerMRM|remove_overlapping_peaks: True
Scoring|TransitionGroupPicker|PeakPickerMRM|method: corrected
Scoring|TransitionGroupPicker|PeakIntegrator|integration_type: intensity_sum
Scoring|TransitionGroupPicker|PeakIntegrator|baseline_type: base_to_base
Scoring|TransitionGroupPicker|PeakIntegrator|fit_EMG: False
Scoring|DIAScoring|dia_extraction_window: 0.05
Scoring|DIAScoring|dia_extraction_unit: Th
Scoring|DIAScoring|dia_centroided: False
Scoring|DIAScoring|dia_byseries_intensity_min: 300.0
Scoring|DIAScoring|dia_byseries_ppm_diff: 10.0
Scoring|DIAScoring|dia_nr_isotopes: 4
Scoring|DIAScoring|dia_nr_charges: 4
Scoring|DIAScoring|peak_before_mono_max_ppm_diff: 20.0
Scoring|EMGScoring|max_iteration: 10
Scoring|EMGScoring|init_mom: False
Scoring|Scores|use_shape_score: True
Scoring|Scores|use_coelution_score: True
Scoring|Scores|use_rt_score: True
Scoring|Scores|use_library_score: True
Scoring|Scores|use_intensity_score: True
Scoring|Scores|use_nr_peaks_score: True
Scoring|Scores|use_total_xic_score: True
Scoring|Scores|use_total_mi_score: False
Scoring|Scores|use_sn_score: True
Scoring|Scores|use_mi_score: True
Scoring|Scores|use_dia_scores: True
Scoring|Scores|use_ms1_correlation: False
Scoring|Scores|use_sonar_scores: False
Scoring|Scores|use_ion_mobility_scores: False
Scoring|Scores|use_ms1_fullscan: False
Scoring|Scores|use_ms1_mi: True
Scoring|Scores|use_uis_scores: False
Scoring|Scores|use_ionseries_scores: True
Scoring|Scores|use_ms2_isotope_scores: True
adv_opts|rt_norm: OpenSwathWorkflow_1_input.trafoXML
adv_opts|sort_swath_maps: False
adv_opts|enable_ms1: True
adv_opts|enable_ipf: True
adv_opts|out_chrom_type: mzML
adv_opts|min_upper_edge_dist: 0.0
adv_opts|extra_rt_extraction_window: 0.0
adv_opts|mz_extraction_window_unit: ppm
adv_opts|mz_extraction_window_ms1_unit: ppm
adv_opts|use_ms1_ion_mobility: True
adv_opts|matching_window_only: False
adv_opts|irt_mz_extraction_window: 50.0
adv_opts|irt_mz_extraction_window_unit: ppm
adv_opts|irt_im_extraction_window: -1.0
adv_opts|min_rsq: 0.95
adv_opts|min_coverage: 0.6
adv_opts|split_file_input: False
adv_opts|use_elution_model_score: False
adv_opts|readOptions: normal
adv_opts|mz_correction_function: none
adv_opts|extraction_function: tophat
adv_opts|batchSize: 1000
adv_opts|ms1_isotopes: 3
adv_opts|force: True
adv_opts|test: false
OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_features_FLAG', 'out_chrom_FLAG']
name: value
name: value
name: value
OpenSwathWorkflow_1_input.mzML
OpenSwathWorkflow_1_input.TraML
swath_windows_overlap.txt
OpenSwathWorkflow_1_input.trafoXML
value
Test-9 in: OpenSwathWorkflow_11_input.mzML
tr: OpenSwathWorkflow_11_input_2.TraML
tr_irt: OpenSwathWorkflow_11_input.TraML
sonar: True
rt_extraction_window: -1.0
ion_mobility_window: -1.0
mz_extraction_window: 0.2
mz_extraction_window_ms1: 50.0
im_extraction_window_ms1: -1.0
Calibration|ms1_im_calibration: False
Calibration|im_correction_function: linear
Calibration|debug_im_file:
Calibration|debug_mz_file:
Library|retentionTimeInterpretation: iRT
Library|override_group_label_check: False
Library|force_invalid_mods: False
RTNormalization|alignmentMethod: linear
RTNormalization|outlierMethod: none
RTNormalization|useIterativeChauvenet: False
RTNormalization|RANSACMaxIterations: 1000
RTNormalization|RANSACMaxPercentRTThreshold: 3
RTNormalization|RANSACSamplingSize: 10
RTNormalization|estimateBestPeptides: False
RTNormalization|InitialQualityCutoff: 0.5
RTNormalization|OverallQualityCutoff: 5.5
RTNormalization|NrRTBins: 10
RTNormalization|MinPeptidesPerBin: 1
RTNormalization|MinBinsFilled: 8
RTNormalization|lowess|span: 0.05
RTNormalization|b_spline|num_nodes: 5
Scoring|stop_report_after_feature: 5
Scoring|rt_normalization_factor: 100.0
Scoring|quantification_cutoff: 0.0
Scoring|write_convex_hull: False
Scoring|spectrum_addition_method: simple
Scoring|add_up_spectra: 1
Scoring|spacing_for_spectra_resampling: 0.005
Scoring|uis_threshold_sn: -1
Scoring|uis_threshold_peak_area: 0
Scoring|scoring_model: default
Scoring|im_extra_drift: 0.0
Scoring|strict: True
Scoring|TransitionGroupPicker|stop_after_feature: -1
Scoring|TransitionGroupPicker|min_peak_width: -1.0
Scoring|TransitionGroupPicker|peak_integration: original
Scoring|TransitionGroupPicker|background_subtraction: none
Scoring|TransitionGroupPicker|recalculate_peaks: True
Scoring|TransitionGroupPicker|use_precursors: False
Scoring|TransitionGroupPicker|use_consensus: True
Scoring|TransitionGroupPicker|recalculate_peaks_max_z: 0.75
Scoring|TransitionGroupPicker|minimal_quality: -1.5
Scoring|TransitionGroupPicker|resample_boundary: 15.0
Scoring|TransitionGroupPicker|compute_peak_quality: False
Scoring|TransitionGroupPicker|compute_peak_shape_metrics: False
Scoring|TransitionGroupPicker|compute_total_mi: False
Scoring|TransitionGroupPicker|boundary_selection_method: largest
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_frame_length: 11
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_polynomial_order: 3
Scoring|TransitionGroupPicker|PeakPickerMRM|gauss_width: 30.0
Scoring|TransitionGroupPicker|PeakPickerMRM|use_gauss: False
Scoring|TransitionGroupPicker|PeakPickerMRM|peak_width: -1.0
Scoring|TransitionGroupPicker|PeakPickerMRM|signal_to_noise: 0.1
Scoring|TransitionGroupPicker|PeakPickerMRM|write_sn_log_messages: False
Scoring|TransitionGroupPicker|PeakPickerMRM|remove_overlapping_peaks: True
Scoring|TransitionGroupPicker|PeakPickerMRM|method: corrected
Scoring|TransitionGroupPicker|PeakIntegrator|integration_type: intensity_sum
Scoring|TransitionGroupPicker|PeakIntegrator|baseline_type: base_to_base
Scoring|TransitionGroupPicker|PeakIntegrator|fit_EMG: False
Scoring|DIAScoring|dia_extraction_window: 0.05
Scoring|DIAScoring|dia_extraction_unit: Th
Scoring|DIAScoring|dia_centroided: False
Scoring|DIAScoring|dia_byseries_intensity_min: 300.0
Scoring|DIAScoring|dia_byseries_ppm_diff: 10.0
Scoring|DIAScoring|dia_nr_isotopes: 4
Scoring|DIAScoring|dia_nr_charges: 4
Scoring|DIAScoring|peak_before_mono_max_ppm_diff: 20.0
Scoring|EMGScoring|max_iteration: 10
Scoring|EMGScoring|init_mom: False
Scoring|Scores|use_shape_score: True
Scoring|Scores|use_coelution_score: True
Scoring|Scores|use_rt_score: True
Scoring|Scores|use_library_score: True
Scoring|Scores|use_intensity_score: True
Scoring|Scores|use_nr_peaks_score: True
Scoring|Scores|use_total_xic_score: True
Scoring|Scores|use_total_mi_score: False
Scoring|Scores|use_sn_score: True
Scoring|Scores|use_mi_score: True
Scoring|Scores|use_dia_scores: True
Scoring|Scores|use_ms1_correlation: False
Scoring|Scores|use_sonar_scores: True
Scoring|Scores|use_ion_mobility_scores: False
Scoring|Scores|use_ms1_fullscan: False
Scoring|Scores|use_ms1_mi: True
Scoring|Scores|use_uis_scores: False
Scoring|Scores|use_ionseries_scores: True
Scoring|Scores|use_ms2_isotope_scores: True
adv_opts|sort_swath_maps: False
adv_opts|enable_ms1: False
adv_opts|enable_ipf: True
adv_opts|out_chrom_type: mzML
adv_opts|min_upper_edge_dist: 0.0
adv_opts|extra_rt_extraction_window: 0.0
adv_opts|mz_extraction_window_unit: ppm
adv_opts|mz_extraction_window_ms1_unit: ppm
adv_opts|use_ms1_ion_mobility: True
adv_opts|matching_window_only: False
adv_opts|irt_mz_extraction_window: 550.0
adv_opts|irt_mz_extraction_window_unit: ppm
adv_opts|irt_im_extraction_window: -1.0
adv_opts|min_rsq: 0.95
adv_opts|min_coverage: 0.6
adv_opts|split_file_input: False
adv_opts|use_elution_model_score: False
adv_opts|readOptions: normal
adv_opts|mz_correction_function: quadratic_regression_delta_ppm
adv_opts|extraction_function: tophat
adv_opts|batchSize: 1000
adv_opts|ms1_isotopes: 3
adv_opts|force: False
adv_opts|test: false
OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_features_FLAG', 'out_chrom_FLAG']
name: value
name: value
name: value
OpenSwathWorkflow_11_input.mzML
OpenSwathWorkflow_11_input_2.TraML
OpenSwathWorkflow_11_input.TraML
value
Test-10 in: OpenSwathWorkflow_1_input.mzML
tr: OpenSwathWorkflow_13_input.pqp.tmp
sonar: False
rt_extraction_window: 600.0
ion_mobility_window: -1.0
mz_extraction_window: 50.0
mz_extraction_window_ms1: 50.0
im_extraction_window_ms1: -1.0
Calibration|ms1_im_calibration: False
Calibration|im_correction_function: linear
Calibration|debug_im_file:
Calibration|debug_mz_file:
Library|retentionTimeInterpretation: iRT
Library|override_group_label_check: False
Library|force_invalid_mods: False
RTNormalization|alignmentMethod: linear
RTNormalization|outlierMethod: iter_residual
RTNormalization|useIterativeChauvenet: False
RTNormalization|RANSACMaxIterations: 1000
RTNormalization|RANSACMaxPercentRTThreshold: 3
RTNormalization|RANSACSamplingSize: 10
RTNormalization|estimateBestPeptides: False
RTNormalization|InitialQualityCutoff: 0.5
RTNormalization|OverallQualityCutoff: 5.5
RTNormalization|NrRTBins: 10
RTNormalization|MinPeptidesPerBin: 1
RTNormalization|MinBinsFilled: 8
RTNormalization|lowess|span: 0.05
RTNormalization|b_spline|num_nodes: 5
Scoring|stop_report_after_feature: 5
Scoring|rt_normalization_factor: 100.0
Scoring|quantification_cutoff: 0.0
Scoring|write_convex_hull: False
Scoring|spectrum_addition_method: simple
Scoring|add_up_spectra: 1
Scoring|spacing_for_spectra_resampling: 0.005
Scoring|uis_threshold_sn: -1
Scoring|uis_threshold_peak_area: 0
Scoring|scoring_model: default
Scoring|im_extra_drift: 0.0
Scoring|strict: True
Scoring|TransitionGroupPicker|stop_after_feature: -1
Scoring|TransitionGroupPicker|min_peak_width: -1.0
Scoring|TransitionGroupPicker|peak_integration: original
Scoring|TransitionGroupPicker|background_subtraction: none
Scoring|TransitionGroupPicker|recalculate_peaks: True
Scoring|TransitionGroupPicker|use_precursors: False
Scoring|TransitionGroupPicker|use_consensus: True
Scoring|TransitionGroupPicker|recalculate_peaks_max_z: 0.75
Scoring|TransitionGroupPicker|minimal_quality: -1.5
Scoring|TransitionGroupPicker|resample_boundary: 15.0
Scoring|TransitionGroupPicker|compute_peak_quality: False
Scoring|TransitionGroupPicker|compute_peak_shape_metrics: False
Scoring|TransitionGroupPicker|compute_total_mi: False
Scoring|TransitionGroupPicker|boundary_selection_method: largest
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_frame_length: 11
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_polynomial_order: 3
Scoring|TransitionGroupPicker|PeakPickerMRM|gauss_width: 30.0
Scoring|TransitionGroupPicker|PeakPickerMRM|use_gauss: False
Scoring|TransitionGroupPicker|PeakPickerMRM|peak_width: -1.0
Scoring|TransitionGroupPicker|PeakPickerMRM|signal_to_noise: 0.1
Scoring|TransitionGroupPicker|PeakPickerMRM|write_sn_log_messages: False
Scoring|TransitionGroupPicker|PeakPickerMRM|remove_overlapping_peaks: True
Scoring|TransitionGroupPicker|PeakPickerMRM|method: corrected
Scoring|TransitionGroupPicker|PeakIntegrator|integration_type: intensity_sum
Scoring|TransitionGroupPicker|PeakIntegrator|baseline_type: base_to_base
Scoring|TransitionGroupPicker|PeakIntegrator|fit_EMG: False
Scoring|DIAScoring|dia_extraction_window: 0.05
Scoring|DIAScoring|dia_extraction_unit: Th
Scoring|DIAScoring|dia_centroided: False
Scoring|DIAScoring|dia_byseries_intensity_min: 300.0
Scoring|DIAScoring|dia_byseries_ppm_diff: 10.0
Scoring|DIAScoring|dia_nr_isotopes: 4
Scoring|DIAScoring|dia_nr_charges: 4
Scoring|DIAScoring|peak_before_mono_max_ppm_diff: 20.0
Scoring|EMGScoring|max_iteration: 10
Scoring|EMGScoring|init_mom: False
Scoring|Scores|use_shape_score: True
Scoring|Scores|use_coelution_score: True
Scoring|Scores|use_rt_score: True
Scoring|Scores|use_library_score: True
Scoring|Scores|use_intensity_score: True
Scoring|Scores|use_nr_peaks_score: True
Scoring|Scores|use_total_xic_score: True
Scoring|Scores|use_total_mi_score: False
Scoring|Scores|use_sn_score: True
Scoring|Scores|use_mi_score: True
Scoring|Scores|use_dia_scores: True
Scoring|Scores|use_ms1_correlation: False
Scoring|Scores|use_sonar_scores: False
Scoring|Scores|use_ion_mobility_scores: False
Scoring|Scores|use_ms1_fullscan: False
Scoring|Scores|use_ms1_mi: True
Scoring|Scores|use_uis_scores: False
Scoring|Scores|use_ionseries_scores: True
Scoring|Scores|use_ms2_isotope_scores: True
adv_opts|rt_norm: OpenSwathWorkflow_1_input.trafoXML
adv_opts|sort_swath_maps: False
adv_opts|enable_ms1: True
adv_opts|enable_ipf: True
adv_opts|out_chrom_type: mzML
adv_opts|min_upper_edge_dist: 0.0
adv_opts|extra_rt_extraction_window: 0.0
adv_opts|mz_extraction_window_unit: ppm
adv_opts|mz_extraction_window_ms1_unit: ppm
adv_opts|use_ms1_ion_mobility: True
adv_opts|matching_window_only: False
adv_opts|irt_mz_extraction_window: 50.0
adv_opts|irt_mz_extraction_window_unit: ppm
adv_opts|irt_im_extraction_window: -1.0
adv_opts|min_rsq: 0.95
adv_opts|min_coverage: 0.6
adv_opts|split_file_input: False
adv_opts|use_elution_model_score: False
adv_opts|readOptions: normal
adv_opts|mz_correction_function: none
adv_opts|extraction_function: tophat
adv_opts|batchSize: 1000
adv_opts|ms1_isotopes: 3
adv_opts|force: False
adv_opts|test: false
OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_osw_FLAG', 'out_chrom_FLAG']
name: value
name: value
name: value
OpenSwathWorkflow_1_input.mzML
OpenSwathWorkflow_13_input.pqp.tmp
OpenSwathWorkflow_1_input.trafoXML
value
Test-11 in: OpenSwathWorkflow_1_input.mzML
tr: OpenSwathWorkflow_14_input.pqp.tmp
sonar: False
rt_extraction_window: 600.0
ion_mobility_window: -1.0
mz_extraction_window: 50.0
mz_extraction_window_ms1: 50.0
im_extraction_window_ms1: -1.0
Calibration|ms1_im_calibration: False
Calibration|im_correction_function: linear
Calibration|debug_im_file:
Calibration|debug_mz_file:
Library|retentionTimeInterpretation: iRT
Library|override_group_label_check: False
Library|force_invalid_mods: False
RTNormalization|alignmentMethod: linear
RTNormalization|outlierMethod: iter_residual
RTNormalization|useIterativeChauvenet: False
RTNormalization|RANSACMaxIterations: 1000
RTNormalization|RANSACMaxPercentRTThreshold: 3
RTNormalization|RANSACSamplingSize: 10
RTNormalization|estimateBestPeptides: False
RTNormalization|InitialQualityCutoff: 0.5
RTNormalization|OverallQualityCutoff: 5.5
RTNormalization|NrRTBins: 10
RTNormalization|MinPeptidesPerBin: 1
RTNormalization|MinBinsFilled: 8
RTNormalization|lowess|span: 0.05
RTNormalization|b_spline|num_nodes: 5
Scoring|stop_report_after_feature: 5
Scoring|rt_normalization_factor: 100.0
Scoring|quantification_cutoff: 0.0
Scoring|write_convex_hull: False
Scoring|spectrum_addition_method: simple
Scoring|add_up_spectra: 1
Scoring|spacing_for_spectra_resampling: 0.005
Scoring|uis_threshold_sn: -1
Scoring|uis_threshold_peak_area: 0
Scoring|scoring_model: default
Scoring|im_extra_drift: 0.0
Scoring|strict: True
Scoring|TransitionGroupPicker|stop_after_feature: -1
Scoring|TransitionGroupPicker|min_peak_width: -1.0
Scoring|TransitionGroupPicker|peak_integration: original
Scoring|TransitionGroupPicker|background_subtraction: none
Scoring|TransitionGroupPicker|recalculate_peaks: True
Scoring|TransitionGroupPicker|use_precursors: False
Scoring|TransitionGroupPicker|use_consensus: True
Scoring|TransitionGroupPicker|recalculate_peaks_max_z: 0.75
Scoring|TransitionGroupPicker|minimal_quality: -1.5
Scoring|TransitionGroupPicker|resample_boundary: 15.0
Scoring|TransitionGroupPicker|compute_peak_quality: False
Scoring|TransitionGroupPicker|compute_peak_shape_metrics: False
Scoring|TransitionGroupPicker|compute_total_mi: False
Scoring|TransitionGroupPicker|boundary_selection_method: largest
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_frame_length: 11
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_polynomial_order: 3
Scoring|TransitionGroupPicker|PeakPickerMRM|gauss_width: 30.0
Scoring|TransitionGroupPicker|PeakPickerMRM|use_gauss: False
Scoring|TransitionGroupPicker|PeakPickerMRM|peak_width: -1.0
Scoring|TransitionGroupPicker|PeakPickerMRM|signal_to_noise: 0.1
Scoring|TransitionGroupPicker|PeakPickerMRM|write_sn_log_messages: False
Scoring|TransitionGroupPicker|PeakPickerMRM|remove_overlapping_peaks: True
Scoring|TransitionGroupPicker|PeakPickerMRM|method: corrected
Scoring|TransitionGroupPicker|PeakIntegrator|integration_type: intensity_sum
Scoring|TransitionGroupPicker|PeakIntegrator|baseline_type: base_to_base
Scoring|TransitionGroupPicker|PeakIntegrator|fit_EMG: False
Scoring|DIAScoring|dia_extraction_window: 0.05
Scoring|DIAScoring|dia_extraction_unit: Th
Scoring|DIAScoring|dia_centroided: False
Scoring|DIAScoring|dia_byseries_intensity_min: 300.0
Scoring|DIAScoring|dia_byseries_ppm_diff: 10.0
Scoring|DIAScoring|dia_nr_isotopes: 4
Scoring|DIAScoring|dia_nr_charges: 4
Scoring|DIAScoring|peak_before_mono_max_ppm_diff: 20.0
Scoring|EMGScoring|max_iteration: 10
Scoring|EMGScoring|init_mom: False
Scoring|Scores|use_shape_score: True
Scoring|Scores|use_coelution_score: True
Scoring|Scores|use_rt_score: True
Scoring|Scores|use_library_score: True
Scoring|Scores|use_intensity_score: True
Scoring|Scores|use_nr_peaks_score: True
Scoring|Scores|use_total_xic_score: True
Scoring|Scores|use_total_mi_score: False
Scoring|Scores|use_sn_score: True
Scoring|Scores|use_mi_score: True
Scoring|Scores|use_dia_scores: True
Scoring|Scores|use_ms1_correlation: False
Scoring|Scores|use_sonar_scores: False
Scoring|Scores|use_ion_mobility_scores: False
Scoring|Scores|use_ms1_fullscan: False
Scoring|Scores|use_ms1_mi: True
Scoring|Scores|use_uis_scores: False
Scoring|Scores|use_ionseries_scores: True
Scoring|Scores|use_ms2_isotope_scores: True
adv_opts|rt_norm: OpenSwathWorkflow_1_input.trafoXML
adv_opts|sort_swath_maps: False
adv_opts|enable_ms1: True
adv_opts|enable_ipf: True
adv_opts|out_chrom_type: sqMass
adv_opts|min_upper_edge_dist: 0.0
adv_opts|extra_rt_extraction_window: 0.0
adv_opts|mz_extraction_window_unit: ppm
adv_opts|mz_extraction_window_ms1_unit: ppm
adv_opts|use_ms1_ion_mobility: True
adv_opts|matching_window_only: False
adv_opts|irt_mz_extraction_window: 50.0
adv_opts|irt_mz_extraction_window_unit: ppm
adv_opts|irt_im_extraction_window: -1.0
adv_opts|min_rsq: 0.95
adv_opts|min_coverage: 0.6
adv_opts|split_file_input: False
adv_opts|use_elution_model_score: False
adv_opts|readOptions: normal
adv_opts|mz_correction_function: none
adv_opts|extraction_function: tophat
adv_opts|batchSize: 1000
adv_opts|ms1_isotopes: 3
adv_opts|force: False
adv_opts|test: false
OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_osw_FLAG', 'out_chrom_FLAG']
name: value
name: value
name: value
OpenSwathWorkflow_1_input.mzML
OpenSwathWorkflow_14_input.pqp.tmp
OpenSwathWorkflow_1_input.trafoXML
value
Test-12 in: OpenSwathWorkflow_15_input.mzML
tr: OpenSwathWorkflow_1_input.TraML
sonar: False
rt_extraction_window: 600.0
ion_mobility_window: -1.0
mz_extraction_window: 0.05
mz_extraction_window_ms1: 50.0
im_extraction_window_ms1: -1.0
Calibration|ms1_im_calibration: False
Calibration|im_correction_function: linear
Calibration|debug_im_file:
Calibration|debug_mz_file:
Library|retentionTimeInterpretation: iRT
Library|override_group_label_check: False
Library|force_invalid_mods: False
RTNormalization|alignmentMethod: linear
RTNormalization|outlierMethod: iter_residual
RTNormalization|useIterativeChauvenet: False
RTNormalization|RANSACMaxIterations: 1000
RTNormalization|RANSACMaxPercentRTThreshold: 3
RTNormalization|RANSACSamplingSize: 10
RTNormalization|estimateBestPeptides: False
RTNormalization|InitialQualityCutoff: 0.5
RTNormalization|OverallQualityCutoff: 5.5
RTNormalization|NrRTBins: 10
RTNormalization|MinPeptidesPerBin: 1
RTNormalization|MinBinsFilled: 8
RTNormalization|lowess|span: 0.05
RTNormalization|b_spline|num_nodes: 5
Scoring|stop_report_after_feature: 5
Scoring|rt_normalization_factor: 100.0
Scoring|quantification_cutoff: 0.0
Scoring|write_convex_hull: False
Scoring|spectrum_addition_method: simple
Scoring|add_up_spectra: 1
Scoring|spacing_for_spectra_resampling: 0.005
Scoring|uis_threshold_sn: -1
Scoring|uis_threshold_peak_area: 0
Scoring|scoring_model: default
Scoring|im_extra_drift: 0.0
Scoring|strict: True
Scoring|TransitionGroupPicker|stop_after_feature: -1
Scoring|TransitionGroupPicker|min_peak_width: -1.0
Scoring|TransitionGroupPicker|peak_integration: original
Scoring|TransitionGroupPicker|background_subtraction: none
Scoring|TransitionGroupPicker|recalculate_peaks: True
Scoring|TransitionGroupPicker|use_precursors: True
Scoring|TransitionGroupPicker|use_consensus: True
Scoring|TransitionGroupPicker|recalculate_peaks_max_z: 0.75
Scoring|TransitionGroupPicker|minimal_quality: -1.5
Scoring|TransitionGroupPicker|resample_boundary: 15.0
Scoring|TransitionGroupPicker|compute_peak_quality: False
Scoring|TransitionGroupPicker|compute_peak_shape_metrics: False
Scoring|TransitionGroupPicker|compute_total_mi: False
Scoring|TransitionGroupPicker|boundary_selection_method: largest
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_frame_length: 11
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_polynomial_order: 3
Scoring|TransitionGroupPicker|PeakPickerMRM|gauss_width: 30.0
Scoring|TransitionGroupPicker|PeakPickerMRM|use_gauss: False
Scoring|TransitionGroupPicker|PeakPickerMRM|peak_width: -1.0
Scoring|TransitionGroupPicker|PeakPickerMRM|signal_to_noise: 0.1
Scoring|TransitionGroupPicker|PeakPickerMRM|write_sn_log_messages: False
Scoring|TransitionGroupPicker|PeakPickerMRM|remove_overlapping_peaks: True
Scoring|TransitionGroupPicker|PeakPickerMRM|method: corrected
Scoring|TransitionGroupPicker|PeakIntegrator|integration_type: intensity_sum
Scoring|TransitionGroupPicker|PeakIntegrator|baseline_type: base_to_base
Scoring|TransitionGroupPicker|PeakIntegrator|fit_EMG: False
Scoring|DIAScoring|dia_extraction_window: 0.05
Scoring|DIAScoring|dia_extraction_unit: Th
Scoring|DIAScoring|dia_centroided: False
Scoring|DIAScoring|dia_byseries_intensity_min: 300.0
Scoring|DIAScoring|dia_byseries_ppm_diff: 10.0
Scoring|DIAScoring|dia_nr_isotopes: 4
Scoring|DIAScoring|dia_nr_charges: 4
Scoring|DIAScoring|peak_before_mono_max_ppm_diff: 20.0
Scoring|EMGScoring|max_iteration: 10
Scoring|EMGScoring|init_mom: False
Scoring|Scores|use_shape_score: True
Scoring|Scores|use_coelution_score: True
Scoring|Scores|use_rt_score: True
Scoring|Scores|use_library_score: True
Scoring|Scores|use_intensity_score: True
Scoring|Scores|use_nr_peaks_score: True
Scoring|Scores|use_total_xic_score: True
Scoring|Scores|use_total_mi_score: False
Scoring|Scores|use_sn_score: True
Scoring|Scores|use_mi_score: False
Scoring|Scores|use_dia_scores: True
Scoring|Scores|use_ms1_correlation: False
Scoring|Scores|use_sonar_scores: False
Scoring|Scores|use_ion_mobility_scores: False
Scoring|Scores|use_ms1_fullscan: False
Scoring|Scores|use_ms1_mi: False
Scoring|Scores|use_uis_scores: False
Scoring|Scores|use_ionseries_scores: True
Scoring|Scores|use_ms2_isotope_scores: True
adv_opts|rt_norm: OpenSwathWorkflow_1_input.trafoXML
adv_opts|sort_swath_maps: False
adv_opts|enable_ms1: True
adv_opts|enable_ipf: True
adv_opts|out_chrom_type: mzML
adv_opts|min_upper_edge_dist: 0.0
adv_opts|extra_rt_extraction_window: 0.0
adv_opts|mz_extraction_window_unit: Th
adv_opts|mz_extraction_window_ms1_unit: ppm
adv_opts|use_ms1_ion_mobility: True
adv_opts|matching_window_only: False
adv_opts|irt_mz_extraction_window: 50.0
adv_opts|irt_mz_extraction_window_unit: ppm
adv_opts|irt_im_extraction_window: -1.0
adv_opts|min_rsq: 0.95
adv_opts|min_coverage: 0.6
adv_opts|split_file_input: False
adv_opts|use_elution_model_score: False
adv_opts|readOptions: normal
adv_opts|mz_correction_function: none
adv_opts|extraction_function: tophat
adv_opts|batchSize: 1000
adv_opts|ms1_isotopes: 2
adv_opts|force: False
adv_opts|test: true
OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_features_FLAG', 'out_chrom_FLAG']
name: value
name: value
name: value
OpenSwathWorkflow_15_input.mzML
OpenSwathWorkflow_1_input.TraML
OpenSwathWorkflow_1_input.trafoXML
value
Test-13 in: OpenSwathWorkflow_16_input.sqMass
tr: OpenSwathWorkflow_1_input.TraML
sonar: False
rt_extraction_window: 600.0
ion_mobility_window: -1.0
mz_extraction_window: 50.0
mz_extraction_window_ms1: 50.0
im_extraction_window_ms1: -1.0
Calibration|ms1_im_calibration: False
Calibration|im_correction_function: linear
Calibration|debug_im_file:
Calibration|debug_mz_file:
Library|retentionTimeInterpretation: iRT
Library|override_group_label_check: False
Library|force_invalid_mods: False
RTNormalization|alignmentMethod: linear
RTNormalization|outlierMethod: iter_residual
RTNormalization|useIterativeChauvenet: False
RTNormalization|RANSACMaxIterations: 1000
RTNormalization|RANSACMaxPercentRTThreshold: 3
RTNormalization|RANSACSamplingSize: 10
RTNormalization|estimateBestPeptides: False
RTNormalization|InitialQualityCutoff: 0.5
RTNormalization|OverallQualityCutoff: 5.5
RTNormalization|NrRTBins: 10
RTNormalization|MinPeptidesPerBin: 1
RTNormalization|MinBinsFilled: 8
RTNormalization|lowess|span: 0.05
RTNormalization|b_spline|num_nodes: 5
Scoring|stop_report_after_feature: 5
Scoring|rt_normalization_factor: 100.0
Scoring|quantification_cutoff: 0.0
Scoring|write_convex_hull: False
Scoring|spectrum_addition_method: simple
Scoring|add_up_spectra: 1
Scoring|spacing_for_spectra_resampling: 0.005
Scoring|uis_threshold_sn: -1
Scoring|uis_threshold_peak_area: 0
Scoring|scoring_model: default
Scoring|im_extra_drift: 0.0
Scoring|strict: True
Scoring|TransitionGroupPicker|stop_after_feature: -1
Scoring|TransitionGroupPicker|min_peak_width: -1.0
Scoring|TransitionGroupPicker|peak_integration: original
Scoring|TransitionGroupPicker|background_subtraction: none
Scoring|TransitionGroupPicker|recalculate_peaks: True
Scoring|TransitionGroupPicker|use_precursors: False
Scoring|TransitionGroupPicker|use_consensus: True
Scoring|TransitionGroupPicker|recalculate_peaks_max_z: 0.75
Scoring|TransitionGroupPicker|minimal_quality: -1.5
Scoring|TransitionGroupPicker|resample_boundary: 15.0
Scoring|TransitionGroupPicker|compute_peak_quality: False
Scoring|TransitionGroupPicker|compute_peak_shape_metrics: False
Scoring|TransitionGroupPicker|compute_total_mi: False
Scoring|TransitionGroupPicker|boundary_selection_method: largest
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_frame_length: 11
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_polynomial_order: 3
Scoring|TransitionGroupPicker|PeakPickerMRM|gauss_width: 30.0
Scoring|TransitionGroupPicker|PeakPickerMRM|use_gauss: False
Scoring|TransitionGroupPicker|PeakPickerMRM|peak_width: -1.0
Scoring|TransitionGroupPicker|PeakPickerMRM|signal_to_noise: 0.1
Scoring|TransitionGroupPicker|PeakPickerMRM|write_sn_log_messages: False
Scoring|TransitionGroupPicker|PeakPickerMRM|remove_overlapping_peaks: True
Scoring|TransitionGroupPicker|PeakPickerMRM|method: corrected
Scoring|TransitionGroupPicker|PeakIntegrator|integration_type: intensity_sum
Scoring|TransitionGroupPicker|PeakIntegrator|baseline_type: base_to_base
Scoring|TransitionGroupPicker|PeakIntegrator|fit_EMG: False
Scoring|DIAScoring|dia_extraction_window: 0.05
Scoring|DIAScoring|dia_extraction_unit: Th
Scoring|DIAScoring|dia_centroided: False
Scoring|DIAScoring|dia_byseries_intensity_min: 300.0
Scoring|DIAScoring|dia_byseries_ppm_diff: 10.0
Scoring|DIAScoring|dia_nr_isotopes: 4
Scoring|DIAScoring|dia_nr_charges: 4
Scoring|DIAScoring|peak_before_mono_max_ppm_diff: 20.0
Scoring|EMGScoring|max_iteration: 10
Scoring|EMGScoring|init_mom: False
Scoring|Scores|use_shape_score: True
Scoring|Scores|use_coelution_score: True
Scoring|Scores|use_rt_score: True
Scoring|Scores|use_library_score: True
Scoring|Scores|use_intensity_score: True
Scoring|Scores|use_nr_peaks_score: True
Scoring|Scores|use_total_xic_score: True
Scoring|Scores|use_total_mi_score: False
Scoring|Scores|use_sn_score: True
Scoring|Scores|use_mi_score: True
Scoring|Scores|use_dia_scores: True
Scoring|Scores|use_ms1_correlation: False
Scoring|Scores|use_sonar_scores: False
Scoring|Scores|use_ion_mobility_scores: False
Scoring|Scores|use_ms1_fullscan: False
Scoring|Scores|use_ms1_mi: True
Scoring|Scores|use_uis_scores: False
Scoring|Scores|use_ionseries_scores: True
Scoring|Scores|use_ms2_isotope_scores: True
adv_opts|rt_norm: OpenSwathWorkflow_1_input.trafoXML
adv_opts|sort_swath_maps: False
adv_opts|enable_ms1: True
adv_opts|enable_ipf: True
adv_opts|out_chrom_type: mzML
adv_opts|min_upper_edge_dist: 0.0
adv_opts|extra_rt_extraction_window: 0.0
adv_opts|mz_extraction_window_unit: ppm
adv_opts|mz_extraction_window_ms1_unit: ppm
adv_opts|use_ms1_ion_mobility: True
adv_opts|matching_window_only: False
adv_opts|irt_mz_extraction_window: 50.0
adv_opts|irt_mz_extraction_window_unit: ppm
adv_opts|irt_im_extraction_window: -1.0
adv_opts|min_rsq: 0.95
adv_opts|min_coverage: 0.6
adv_opts|split_file_input: False
adv_opts|use_elution_model_score: False
adv_opts|readOptions: workingInMemory
adv_opts|mz_correction_function: none
adv_opts|extraction_function: tophat
adv_opts|batchSize: 1000
adv_opts|ms1_isotopes: 2
adv_opts|force: False
adv_opts|test: false
OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_features_FLAG', 'out_chrom_FLAG']
name: value
name: value
name: value
OpenSwathWorkflow_16_input.sqMass
OpenSwathWorkflow_1_input.TraML
OpenSwathWorkflow_1_input.trafoXML
value
Test-14 in: OpenSwathWorkflow_17_input.mzML
tr: OpenSwathWorkflow_17_input.tsv
sonar: False
rt_extraction_window: 600.0
ion_mobility_window: 0.05
mz_extraction_window: 50.0
mz_extraction_window_ms1: 50.0
im_extraction_window_ms1: -1.0
Calibration|ms1_im_calibration: False
Calibration|im_correction_function: linear
Calibration|debug_im_file:
Calibration|debug_mz_file:
Library|retentionTimeInterpretation: iRT
Library|override_group_label_check: False
Library|force_invalid_mods: False
RTNormalization|alignmentMethod: linear
RTNormalization|outlierMethod: iter_residual
RTNormalization|useIterativeChauvenet: False
RTNormalization|RANSACMaxIterations: 1000
RTNormalization|RANSACMaxPercentRTThreshold: 3
RTNormalization|RANSACSamplingSize: 10
RTNormalization|estimateBestPeptides: False
RTNormalization|InitialQualityCutoff: 0.5
RTNormalization|OverallQualityCutoff: 5.5
RTNormalization|NrRTBins: 10
RTNormalization|MinPeptidesPerBin: 1
RTNormalization|MinBinsFilled: 8
RTNormalization|lowess|span: 0.05
RTNormalization|b_spline|num_nodes: 5
Scoring|stop_report_after_feature: 5
Scoring|rt_normalization_factor: 100.0
Scoring|quantification_cutoff: 0.0
Scoring|write_convex_hull: False
Scoring|spectrum_addition_method: simple
Scoring|add_up_spectra: 1
Scoring|spacing_for_spectra_resampling: 0.005
Scoring|uis_threshold_sn: -1
Scoring|uis_threshold_peak_area: 0
Scoring|scoring_model: default
Scoring|im_extra_drift: 0.0
Scoring|strict: True
Scoring|TransitionGroupPicker|stop_after_feature: -1
Scoring|TransitionGroupPicker|min_peak_width: -1.0
Scoring|TransitionGroupPicker|peak_integration: original
Scoring|TransitionGroupPicker|background_subtraction: none
Scoring|TransitionGroupPicker|recalculate_peaks: True
Scoring|TransitionGroupPicker|use_precursors: False
Scoring|TransitionGroupPicker|use_consensus: True
Scoring|TransitionGroupPicker|recalculate_peaks_max_z: 0.75
Scoring|TransitionGroupPicker|minimal_quality: -1.5
Scoring|TransitionGroupPicker|resample_boundary: 15.0
Scoring|TransitionGroupPicker|compute_peak_quality: False
Scoring|TransitionGroupPicker|compute_peak_shape_metrics: False
Scoring|TransitionGroupPicker|compute_total_mi: False
Scoring|TransitionGroupPicker|boundary_selection_method: largest
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_frame_length: 11
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_polynomial_order: 3
Scoring|TransitionGroupPicker|PeakPickerMRM|gauss_width: 30.0
Scoring|TransitionGroupPicker|PeakPickerMRM|use_gauss: False
Scoring|TransitionGroupPicker|PeakPickerMRM|peak_width: -1.0
Scoring|TransitionGroupPicker|PeakPickerMRM|signal_to_noise: 0.1
Scoring|TransitionGroupPicker|PeakPickerMRM|write_sn_log_messages: False
Scoring|TransitionGroupPicker|PeakPickerMRM|remove_overlapping_peaks: True
Scoring|TransitionGroupPicker|PeakPickerMRM|method: corrected
Scoring|TransitionGroupPicker|PeakIntegrator|integration_type: intensity_sum
Scoring|TransitionGroupPicker|PeakIntegrator|baseline_type: base_to_base
Scoring|TransitionGroupPicker|PeakIntegrator|fit_EMG: False
Scoring|DIAScoring|dia_extraction_window: 0.05
Scoring|DIAScoring|dia_extraction_unit: Th
Scoring|DIAScoring|dia_centroided: False
Scoring|DIAScoring|dia_byseries_intensity_min: 300.0
Scoring|DIAScoring|dia_byseries_ppm_diff: 10.0
Scoring|DIAScoring|dia_nr_isotopes: 4
Scoring|DIAScoring|dia_nr_charges: 4
Scoring|DIAScoring|peak_before_mono_max_ppm_diff: 20.0
Scoring|EMGScoring|max_iteration: 10
Scoring|EMGScoring|init_mom: False
Scoring|Scores|use_shape_score: True
Scoring|Scores|use_coelution_score: True
Scoring|Scores|use_rt_score: True
Scoring|Scores|use_library_score: True
Scoring|Scores|use_intensity_score: True
Scoring|Scores|use_nr_peaks_score: True
Scoring|Scores|use_total_xic_score: True
Scoring|Scores|use_total_mi_score: False
Scoring|Scores|use_sn_score: True
Scoring|Scores|use_mi_score: True
Scoring|Scores|use_dia_scores: True
Scoring|Scores|use_ms1_correlation: False
Scoring|Scores|use_sonar_scores: False
Scoring|Scores|use_ion_mobility_scores: True
Scoring|Scores|use_ms1_fullscan: False
Scoring|Scores|use_ms1_mi: True
Scoring|Scores|use_uis_scores: False
Scoring|Scores|use_ionseries_scores: True
Scoring|Scores|use_ms2_isotope_scores: True
adv_opts|sort_swath_maps: False
adv_opts|enable_ms1: True
adv_opts|enable_ipf: True
adv_opts|out_chrom_type: mzML
adv_opts|min_upper_edge_dist: 0.0
adv_opts|extra_rt_extraction_window: 0.0
adv_opts|mz_extraction_window_unit: ppm
adv_opts|mz_extraction_window_ms1_unit: ppm
adv_opts|use_ms1_ion_mobility: False
adv_opts|matching_window_only: False
adv_opts|irt_mz_extraction_window: 50.0
adv_opts|irt_mz_extraction_window_unit: ppm
adv_opts|irt_im_extraction_window: -1.0
adv_opts|min_rsq: 0.95
adv_opts|min_coverage: 0.6
adv_opts|split_file_input: False
adv_opts|use_elution_model_score: False
adv_opts|readOptions: workingInMemory
adv_opts|mz_correction_function: none
adv_opts|extraction_function: tophat
adv_opts|batchSize: 1000
adv_opts|ms1_isotopes: 3
adv_opts|force: False
adv_opts|test: false
OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_features_FLAG', 'out_chrom_FLAG']
name: value
name: value
name: value
OpenSwathWorkflow_17_input.mzML
OpenSwathWorkflow_17_input.tsv
value
Test-15 in: OpenSwathWorkflow_17_input.mzML
tr: OpenSwathWorkflow_17_input.tsv
sonar: False
rt_extraction_window: 600.0
ion_mobility_window: 0.05
mz_extraction_window: 50.0
mz_extraction_window_ms1: 50.0
im_extraction_window_ms1: -1.0
Calibration|ms1_im_calibration: False
Calibration|im_correction_function: linear
Calibration|debug_im_file:
Calibration|debug_mz_file:
Library|retentionTimeInterpretation: iRT
Library|override_group_label_check: False
Library|force_invalid_mods: False
RTNormalization|alignmentMethod: linear
RTNormalization|outlierMethod: iter_residual
RTNormalization|useIterativeChauvenet: False
RTNormalization|RANSACMaxIterations: 1000
RTNormalization|RANSACMaxPercentRTThreshold: 3
RTNormalization|RANSACSamplingSize: 10
RTNormalization|estimateBestPeptides: False
RTNormalization|InitialQualityCutoff: 0.5
RTNormalization|OverallQualityCutoff: 5.5
RTNormalization|NrRTBins: 10
RTNormalization|MinPeptidesPerBin: 1
RTNormalization|MinBinsFilled: 8
RTNormalization|lowess|span: 0.05
RTNormalization|b_spline|num_nodes: 5
Scoring|stop_report_after_feature: 5
Scoring|rt_normalization_factor: 100.0
Scoring|quantification_cutoff: 0.0
Scoring|write_convex_hull: False
Scoring|spectrum_addition_method: simple
Scoring|add_up_spectra: 1
Scoring|spacing_for_spectra_resampling: 0.005
Scoring|uis_threshold_sn: -1
Scoring|uis_threshold_peak_area: 0
Scoring|scoring_model: default
Scoring|im_extra_drift: 0.0
Scoring|strict: True
Scoring|TransitionGroupPicker|stop_after_feature: -1
Scoring|TransitionGroupPicker|min_peak_width: -1.0
Scoring|TransitionGroupPicker|peak_integration: original
Scoring|TransitionGroupPicker|background_subtraction: none
Scoring|TransitionGroupPicker|recalculate_peaks: True
Scoring|TransitionGroupPicker|use_precursors: False
Scoring|TransitionGroupPicker|use_consensus: True
Scoring|TransitionGroupPicker|recalculate_peaks_max_z: 0.75
Scoring|TransitionGroupPicker|minimal_quality: -1.5
Scoring|TransitionGroupPicker|resample_boundary: 15.0
Scoring|TransitionGroupPicker|compute_peak_quality: False
Scoring|TransitionGroupPicker|compute_peak_shape_metrics: False
Scoring|TransitionGroupPicker|compute_total_mi: False
Scoring|TransitionGroupPicker|boundary_selection_method: largest
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_frame_length: 11
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_polynomial_order: 3
Scoring|TransitionGroupPicker|PeakPickerMRM|gauss_width: 30.0
Scoring|TransitionGroupPicker|PeakPickerMRM|use_gauss: False
Scoring|TransitionGroupPicker|PeakPickerMRM|peak_width: -1.0
Scoring|TransitionGroupPicker|PeakPickerMRM|signal_to_noise: 0.1
Scoring|TransitionGroupPicker|PeakPickerMRM|write_sn_log_messages: False
Scoring|TransitionGroupPicker|PeakPickerMRM|remove_overlapping_peaks: True
Scoring|TransitionGroupPicker|PeakPickerMRM|method: corrected
Scoring|TransitionGroupPicker|PeakIntegrator|integration_type: intensity_sum
Scoring|TransitionGroupPicker|PeakIntegrator|baseline_type: base_to_base
Scoring|TransitionGroupPicker|PeakIntegrator|fit_EMG: False
Scoring|DIAScoring|dia_extraction_window: 0.05
Scoring|DIAScoring|dia_extraction_unit: Th
Scoring|DIAScoring|dia_centroided: False
Scoring|DIAScoring|dia_byseries_intensity_min: 300.0
Scoring|DIAScoring|dia_byseries_ppm_diff: 10.0
Scoring|DIAScoring|dia_nr_isotopes: 4
Scoring|DIAScoring|dia_nr_charges: 4
Scoring|DIAScoring|peak_before_mono_max_ppm_diff: 20.0
Scoring|EMGScoring|max_iteration: 10
Scoring|EMGScoring|init_mom: False
Scoring|Scores|use_shape_score: True
Scoring|Scores|use_coelution_score: True
Scoring|Scores|use_rt_score: True
Scoring|Scores|use_library_score: True
Scoring|Scores|use_intensity_score: True
Scoring|Scores|use_nr_peaks_score: True
Scoring|Scores|use_total_xic_score: True
Scoring|Scores|use_total_mi_score: False
Scoring|Scores|use_sn_score: True
Scoring|Scores|use_mi_score: True
Scoring|Scores|use_dia_scores: True
Scoring|Scores|use_ms1_correlation: False
Scoring|Scores|use_sonar_scores: False
Scoring|Scores|use_ion_mobility_scores: True
Scoring|Scores|use_ms1_fullscan: False
Scoring|Scores|use_ms1_mi: True
Scoring|Scores|use_uis_scores: False
Scoring|Scores|use_ionseries_scores: True
Scoring|Scores|use_ms2_isotope_scores: True
adv_opts|sort_swath_maps: False
adv_opts|enable_ms1: True
adv_opts|enable_ipf: True
adv_opts|out_chrom_type: mzML
adv_opts|min_upper_edge_dist: 0.0
adv_opts|extra_rt_extraction_window: 0.0
adv_opts|mz_extraction_window_unit: ppm
adv_opts|mz_extraction_window_ms1_unit: ppm
adv_opts|use_ms1_ion_mobility: False
adv_opts|matching_window_only: False
adv_opts|irt_mz_extraction_window: 50.0
adv_opts|irt_mz_extraction_window_unit: ppm
adv_opts|irt_im_extraction_window: -1.0
adv_opts|min_rsq: 0.95
adv_opts|min_coverage: 0.6
adv_opts|split_file_input: False
adv_opts|use_elution_model_score: False
adv_opts|readOptions: cache
adv_opts|mz_correction_function: none
adv_opts|extraction_function: tophat
adv_opts|batchSize: 1000
adv_opts|ms1_isotopes: 3
adv_opts|force: False
adv_opts|test: false
OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_features_FLAG', 'out_chrom_FLAG']
name: value
name: value
name: value
OpenSwathWorkflow_17_input.mzML
OpenSwathWorkflow_17_input.tsv
value
Test-16 in: OpenSwathWorkflow_17_input.mzML
tr: OpenSwathWorkflow_17_input.pqp.tmp
sonar: False
rt_extraction_window: 600.0
ion_mobility_window: 0.05
mz_extraction_window: 50.0
mz_extraction_window_ms1: 50.0
im_extraction_window_ms1: -1.0
Calibration|ms1_im_calibration: False
Calibration|im_correction_function: linear
Calibration|debug_im_file:
Calibration|debug_mz_file:
Library|retentionTimeInterpretation: iRT
Library|override_group_label_check: False
Library|force_invalid_mods: False
RTNormalization|alignmentMethod: linear
RTNormalization|outlierMethod: iter_residual
RTNormalization|useIterativeChauvenet: False
RTNormalization|RANSACMaxIterations: 1000
RTNormalization|RANSACMaxPercentRTThreshold: 3
RTNormalization|RANSACSamplingSize: 10
RTNormalization|estimateBestPeptides: False
RTNormalization|InitialQualityCutoff: 0.5
RTNormalization|OverallQualityCutoff: 5.5
RTNormalization|NrRTBins: 10
RTNormalization|MinPeptidesPerBin: 1
RTNormalization|MinBinsFilled: 8
RTNormalization|lowess|span: 0.05
RTNormalization|b_spline|num_nodes: 5
Scoring|stop_report_after_feature: 5
Scoring|rt_normalization_factor: 100.0
Scoring|quantification_cutoff: 0.0
Scoring|write_convex_hull: False
Scoring|spectrum_addition_method: simple
Scoring|add_up_spectra: 1
Scoring|spacing_for_spectra_resampling: 0.005
Scoring|uis_threshold_sn: -1
Scoring|uis_threshold_peak_area: 0
Scoring|scoring_model: default
Scoring|im_extra_drift: 0.0
Scoring|strict: True
Scoring|TransitionGroupPicker|stop_after_feature: -1
Scoring|TransitionGroupPicker|min_peak_width: -1.0
Scoring|TransitionGroupPicker|peak_integration: original
Scoring|TransitionGroupPicker|background_subtraction: none
Scoring|TransitionGroupPicker|recalculate_peaks: True
Scoring|TransitionGroupPicker|use_precursors: False
Scoring|TransitionGroupPicker|use_consensus: True
Scoring|TransitionGroupPicker|recalculate_peaks_max_z: 0.75
Scoring|TransitionGroupPicker|minimal_quality: -1.5
Scoring|TransitionGroupPicker|resample_boundary: 15.0
Scoring|TransitionGroupPicker|compute_peak_quality: False
Scoring|TransitionGroupPicker|compute_peak_shape_metrics: False
Scoring|TransitionGroupPicker|compute_total_mi: False
Scoring|TransitionGroupPicker|boundary_selection_method: largest
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_frame_length: 11
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_polynomial_order: 3
Scoring|TransitionGroupPicker|PeakPickerMRM|gauss_width: 30.0
Scoring|TransitionGroupPicker|PeakPickerMRM|use_gauss: False
Scoring|TransitionGroupPicker|PeakPickerMRM|peak_width: -1.0
Scoring|TransitionGroupPicker|PeakPickerMRM|signal_to_noise: 0.1
Scoring|TransitionGroupPicker|PeakPickerMRM|write_sn_log_messages: False
Scoring|TransitionGroupPicker|PeakPickerMRM|remove_overlapping_peaks: True
Scoring|TransitionGroupPicker|PeakPickerMRM|method: corrected
Scoring|TransitionGroupPicker|PeakIntegrator|integration_type: intensity_sum
Scoring|TransitionGroupPicker|PeakIntegrator|baseline_type: base_to_base
Scoring|TransitionGroupPicker|PeakIntegrator|fit_EMG: False
Scoring|DIAScoring|dia_extraction_window: 0.05
Scoring|DIAScoring|dia_extraction_unit: Th
Scoring|DIAScoring|dia_centroided: False
Scoring|DIAScoring|dia_byseries_intensity_min: 300.0
Scoring|DIAScoring|dia_byseries_ppm_diff: 10.0
Scoring|DIAScoring|dia_nr_isotopes: 4
Scoring|DIAScoring|dia_nr_charges: 4
Scoring|DIAScoring|peak_before_mono_max_ppm_diff: 20.0
Scoring|EMGScoring|max_iteration: 10
Scoring|EMGScoring|init_mom: False
Scoring|Scores|use_shape_score: True
Scoring|Scores|use_coelution_score: True
Scoring|Scores|use_rt_score: True
Scoring|Scores|use_library_score: True
Scoring|Scores|use_intensity_score: True
Scoring|Scores|use_nr_peaks_score: True
Scoring|Scores|use_total_xic_score: True
Scoring|Scores|use_total_mi_score: False
Scoring|Scores|use_sn_score: True
Scoring|Scores|use_mi_score: True
Scoring|Scores|use_dia_scores: True
Scoring|Scores|use_ms1_correlation: False
Scoring|Scores|use_sonar_scores: False
Scoring|Scores|use_ion_mobility_scores: False
Scoring|Scores|use_ms1_fullscan: False
Scoring|Scores|use_ms1_mi: True
Scoring|Scores|use_uis_scores: False
Scoring|Scores|use_ionseries_scores: True
Scoring|Scores|use_ms2_isotope_scores: True
adv_opts|sort_swath_maps: False
adv_opts|enable_ms1: True
adv_opts|enable_ipf: True
adv_opts|out_chrom_type: mzML
adv_opts|min_upper_edge_dist: 0.0
adv_opts|extra_rt_extraction_window: 0.0
adv_opts|mz_extraction_window_unit: ppm
adv_opts|mz_extraction_window_ms1_unit: ppm
adv_opts|use_ms1_ion_mobility: False
adv_opts|matching_window_only: False
adv_opts|irt_mz_extraction_window: 50.0
adv_opts|irt_mz_extraction_window_unit: ppm
adv_opts|irt_im_extraction_window: -1.0
adv_opts|min_rsq: 0.95
adv_opts|min_coverage: 0.6
adv_opts|split_file_input: False
adv_opts|use_elution_model_score: False
adv_opts|readOptions: workingInMemory
adv_opts|mz_correction_function: none
adv_opts|extraction_function: tophat
adv_opts|batchSize: 1000
adv_opts|ms1_isotopes: 3
adv_opts|force: False
adv_opts|test: false
OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_features_FLAG', 'out_chrom_FLAG']
name: value
name: value
name: value
OpenSwathWorkflow_17_input.mzML
OpenSwathWorkflow_17_input.pqp.tmp
value
Test-17 in: OpenSwathWorkflow_1_input.mzML
tr: OpenSwathWorkflow_1_input.TraML
sonar: False
rt_extraction_window: 600.0
ion_mobility_window: -1.0
mz_extraction_window: 0.05
mz_extraction_window_ms1: 50.0
im_extraction_window_ms1: -1.0
Calibration|ms1_im_calibration: False
Calibration|im_correction_function: linear
Calibration|debug_im_file:
Calibration|debug_mz_file:
Library|retentionTimeInterpretation: iRT
Library|override_group_label_check: False
Library|force_invalid_mods: False
RTNormalization|alignmentMethod: linear
RTNormalization|outlierMethod: iter_residual
RTNormalization|useIterativeChauvenet: False
RTNormalization|RANSACMaxIterations: 1000
RTNormalization|RANSACMaxPercentRTThreshold: 3
RTNormalization|RANSACSamplingSize: 10
RTNormalization|estimateBestPeptides: False
RTNormalization|InitialQualityCutoff: 0.5
RTNormalization|OverallQualityCutoff: 5.5
RTNormalization|NrRTBins: 10
RTNormalization|MinPeptidesPerBin: 1
RTNormalization|MinBinsFilled: 8
RTNormalization|lowess|span: 0.05
RTNormalization|b_spline|num_nodes: 5
Scoring|stop_report_after_feature: 5
Scoring|rt_normalization_factor: 100.0
Scoring|quantification_cutoff: 0.0
Scoring|write_convex_hull: False
Scoring|spectrum_addition_method: simple
Scoring|add_up_spectra: 1
Scoring|spacing_for_spectra_resampling: 0.005
Scoring|uis_threshold_sn: -1
Scoring|uis_threshold_peak_area: 0
Scoring|scoring_model: default
Scoring|im_extra_drift: 0.0
Scoring|strict: True
Scoring|TransitionGroupPicker|stop_after_feature: -1
Scoring|TransitionGroupPicker|min_peak_width: -1.0
Scoring|TransitionGroupPicker|peak_integration: original
Scoring|TransitionGroupPicker|background_subtraction: none
Scoring|TransitionGroupPicker|recalculate_peaks: True
Scoring|TransitionGroupPicker|use_precursors: False
Scoring|TransitionGroupPicker|use_consensus: True
Scoring|TransitionGroupPicker|recalculate_peaks_max_z: 0.75
Scoring|TransitionGroupPicker|minimal_quality: -1.5
Scoring|TransitionGroupPicker|resample_boundary: 15.0
Scoring|TransitionGroupPicker|compute_peak_quality: True
Scoring|TransitionGroupPicker|compute_peak_shape_metrics: False
Scoring|TransitionGroupPicker|compute_total_mi: False
Scoring|TransitionGroupPicker|boundary_selection_method: largest
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_frame_length: 11
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_polynomial_order: 3
Scoring|TransitionGroupPicker|PeakPickerMRM|gauss_width: 30.0
Scoring|TransitionGroupPicker|PeakPickerMRM|use_gauss: False
Scoring|TransitionGroupPicker|PeakPickerMRM|peak_width: -1.0
Scoring|TransitionGroupPicker|PeakPickerMRM|signal_to_noise: 0.1
Scoring|TransitionGroupPicker|PeakPickerMRM|write_sn_log_messages: False
Scoring|TransitionGroupPicker|PeakPickerMRM|remove_overlapping_peaks: True
Scoring|TransitionGroupPicker|PeakPickerMRM|method: corrected
Scoring|TransitionGroupPicker|PeakIntegrator|integration_type: intensity_sum
Scoring|TransitionGroupPicker|PeakIntegrator|baseline_type: base_to_base
Scoring|TransitionGroupPicker|PeakIntegrator|fit_EMG: False
Scoring|DIAScoring|dia_extraction_window: 0.05
Scoring|DIAScoring|dia_extraction_unit: Th
Scoring|DIAScoring|dia_centroided: False
Scoring|DIAScoring|dia_byseries_intensity_min: 300.0
Scoring|DIAScoring|dia_byseries_ppm_diff: 10.0
Scoring|DIAScoring|dia_nr_isotopes: 4
Scoring|DIAScoring|dia_nr_charges: 4
Scoring|DIAScoring|peak_before_mono_max_ppm_diff: 20.0
Scoring|EMGScoring|max_iteration: 10
Scoring|EMGScoring|init_mom: False
Scoring|Scores|use_shape_score: True
Scoring|Scores|use_coelution_score: True
Scoring|Scores|use_rt_score: True
Scoring|Scores|use_library_score: True
Scoring|Scores|use_intensity_score: True
Scoring|Scores|use_nr_peaks_score: True
Scoring|Scores|use_total_xic_score: True
Scoring|Scores|use_total_mi_score: False
Scoring|Scores|use_sn_score: True
Scoring|Scores|use_mi_score: False
Scoring|Scores|use_dia_scores: True
Scoring|Scores|use_ms1_correlation: False
Scoring|Scores|use_sonar_scores: False
Scoring|Scores|use_ion_mobility_scores: False
Scoring|Scores|use_ms1_fullscan: False
Scoring|Scores|use_ms1_mi: True
Scoring|Scores|use_uis_scores: False
Scoring|Scores|use_ionseries_scores: True
Scoring|Scores|use_ms2_isotope_scores: True
adv_opts|rt_norm: OpenSwathWorkflow_1_input.trafoXML
adv_opts|sort_swath_maps: False
adv_opts|enable_ms1: True
adv_opts|enable_ipf: True
adv_opts|min_upper_edge_dist: 0.0
adv_opts|extra_rt_extraction_window: 0.0
adv_opts|mz_extraction_window_unit: Th
adv_opts|mz_extraction_window_ms1_unit: ppm
adv_opts|use_ms1_ion_mobility: True
adv_opts|matching_window_only: False
adv_opts|irt_mz_extraction_window: 50.0
adv_opts|irt_mz_extraction_window_unit: ppm
adv_opts|irt_im_extraction_window: -1.0
adv_opts|min_rsq: 0.95
adv_opts|min_coverage: 0.6
adv_opts|split_file_input: False
adv_opts|use_elution_model_score: False
adv_opts|readOptions: normal
adv_opts|mz_correction_function: none
adv_opts|extraction_function: tophat
adv_opts|batchSize: 1000
adv_opts|ms1_isotopes: 0
adv_opts|force: False
adv_opts|test: true
OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_features_FLAG']
name: value
name: value
OpenSwathWorkflow_1_input.mzML
OpenSwathWorkflow_1_input.TraML
OpenSwathWorkflow_1_input.trafoXML
value
Test-18 in: OpenSwathWorkflow_1_input.mzML
tr: OpenSwathWorkflow_1_input.TraML
sonar: False
rt_extraction_window: 600.0
ion_mobility_window: -1.0
mz_extraction_window: 0.05
mz_extraction_window_ms1: 50.0
im_extraction_window_ms1: -1.0
Calibration|ms1_im_calibration: False
Calibration|im_correction_function: linear
Calibration|debug_im_file:
Calibration|debug_mz_file:
Library|retentionTimeInterpretation: iRT
Library|override_group_label_check: False
Library|force_invalid_mods: False
RTNormalization|alignmentMethod: linear
RTNormalization|outlierMethod: iter_residual
RTNormalization|useIterativeChauvenet: False
RTNormalization|RANSACMaxIterations: 1000
RTNormalization|RANSACMaxPercentRTThreshold: 3
RTNormalization|RANSACSamplingSize: 10
RTNormalization|estimateBestPeptides: False
RTNormalization|InitialQualityCutoff: 0.5
RTNormalization|OverallQualityCutoff: 5.5
RTNormalization|NrRTBins: 10
RTNormalization|MinPeptidesPerBin: 1
RTNormalization|MinBinsFilled: 8
RTNormalization|lowess|span: 0.05
RTNormalization|b_spline|num_nodes: 5
Scoring|stop_report_after_feature: 5
Scoring|rt_normalization_factor: 100.0
Scoring|quantification_cutoff: 0.0
Scoring|write_convex_hull: False
Scoring|spectrum_addition_method: simple
Scoring|add_up_spectra: 1
Scoring|spacing_for_spectra_resampling: 0.005
Scoring|uis_threshold_sn: -1
Scoring|uis_threshold_peak_area: 0
Scoring|scoring_model: default
Scoring|im_extra_drift: 0.0
Scoring|strict: True
Scoring|TransitionGroupPicker|stop_after_feature: -1
Scoring|TransitionGroupPicker|min_peak_width: -1.0
Scoring|TransitionGroupPicker|peak_integration: original
Scoring|TransitionGroupPicker|background_subtraction: none
Scoring|TransitionGroupPicker|recalculate_peaks: True
Scoring|TransitionGroupPicker|use_precursors: False
Scoring|TransitionGroupPicker|use_consensus: True
Scoring|TransitionGroupPicker|recalculate_peaks_max_z: 0.75
Scoring|TransitionGroupPicker|minimal_quality: -1.5
Scoring|TransitionGroupPicker|resample_boundary: 15.0
Scoring|TransitionGroupPicker|compute_peak_quality: True
Scoring|TransitionGroupPicker|compute_peak_shape_metrics: False
Scoring|TransitionGroupPicker|compute_total_mi: False
Scoring|TransitionGroupPicker|boundary_selection_method: largest
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_frame_length: 11
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_polynomial_order: 3
Scoring|TransitionGroupPicker|PeakPickerMRM|gauss_width: 30.0
Scoring|TransitionGroupPicker|PeakPickerMRM|use_gauss: False
Scoring|TransitionGroupPicker|PeakPickerMRM|peak_width: -1.0
Scoring|TransitionGroupPicker|PeakPickerMRM|signal_to_noise: 0.1
Scoring|TransitionGroupPicker|PeakPickerMRM|write_sn_log_messages: False
Scoring|TransitionGroupPicker|PeakPickerMRM|remove_overlapping_peaks: True
Scoring|TransitionGroupPicker|PeakPickerMRM|method: corrected
Scoring|TransitionGroupPicker|PeakIntegrator|integration_type: intensity_sum
Scoring|TransitionGroupPicker|PeakIntegrator|baseline_type: base_to_base
Scoring|TransitionGroupPicker|PeakIntegrator|fit_EMG: False
Scoring|DIAScoring|dia_extraction_window: 0.05
Scoring|DIAScoring|dia_extraction_unit: Th
Scoring|DIAScoring|dia_centroided: False
Scoring|DIAScoring|dia_byseries_intensity_min: 300.0
Scoring|DIAScoring|dia_byseries_ppm_diff: 10.0
Scoring|DIAScoring|dia_nr_isotopes: 4
Scoring|DIAScoring|dia_nr_charges: 4
Scoring|DIAScoring|peak_before_mono_max_ppm_diff: 20.0
Scoring|EMGScoring|max_iteration: 10
Scoring|EMGScoring|init_mom: False
Scoring|Scores|use_shape_score: True
Scoring|Scores|use_coelution_score: True
Scoring|Scores|use_rt_score: True
Scoring|Scores|use_library_score: True
Scoring|Scores|use_intensity_score: True
Scoring|Scores|use_nr_peaks_score: True
Scoring|Scores|use_total_xic_score: True
Scoring|Scores|use_total_mi_score: False
Scoring|Scores|use_sn_score: True
Scoring|Scores|use_mi_score: True
Scoring|Scores|use_dia_scores: True
Scoring|Scores|use_ms1_correlation: False
Scoring|Scores|use_sonar_scores: False
Scoring|Scores|use_ion_mobility_scores: False
Scoring|Scores|use_ms1_fullscan: False
Scoring|Scores|use_ms1_mi: False
Scoring|Scores|use_uis_scores: False
Scoring|Scores|use_ionseries_scores: True
Scoring|Scores|use_ms2_isotope_scores: True
adv_opts|rt_norm: OpenSwathWorkflow_1_input.trafoXML
adv_opts|sort_swath_maps: False
adv_opts|enable_ms1: True
adv_opts|enable_ipf: True
adv_opts|min_upper_edge_dist: 0.0
adv_opts|extra_rt_extraction_window: 0.0
adv_opts|mz_extraction_window_unit: Th
adv_opts|mz_extraction_window_ms1_unit: ppm
adv_opts|use_ms1_ion_mobility: True
adv_opts|matching_window_only: False
adv_opts|irt_mz_extraction_window: 50.0
adv_opts|irt_mz_extraction_window_unit: ppm
adv_opts|irt_im_extraction_window: -1.0
adv_opts|min_rsq: 0.95
adv_opts|min_coverage: 0.6
adv_opts|split_file_input: False
adv_opts|use_elution_model_score: False
adv_opts|readOptions: normal
adv_opts|mz_correction_function: none
adv_opts|extraction_function: tophat
adv_opts|batchSize: 1000
adv_opts|ms1_isotopes: 0
adv_opts|force: False
adv_opts|test: true
OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_features_FLAG']
name: value
name: value
OpenSwathWorkflow_1_input.mzML
OpenSwathWorkflow_1_input.TraML
OpenSwathWorkflow_1_input.trafoXML
value
Test-19 in: OpenSwathWorkflow_1_input.mzML
tr: OpenSwathWorkflow_1_input.TraML
sonar: False
rt_extraction_window: 600.0
ion_mobility_window: -1.0
mz_extraction_window: 0.05
mz_extraction_window_ms1: 50.0
im_extraction_window_ms1: -1.0
Calibration|ms1_im_calibration: False
Calibration|im_correction_function: linear
Calibration|debug_im_file:
Calibration|debug_mz_file:
Library|retentionTimeInterpretation: iRT
Library|override_group_label_check: False
Library|force_invalid_mods: False
RTNormalization|alignmentMethod: linear
RTNormalization|outlierMethod: iter_residual
RTNormalization|useIterativeChauvenet: False
RTNormalization|RANSACMaxIterations: 1000
RTNormalization|RANSACMaxPercentRTThreshold: 3
RTNormalization|RANSACSamplingSize: 10
RTNormalization|estimateBestPeptides: False
RTNormalization|InitialQualityCutoff: 0.5
RTNormalization|OverallQualityCutoff: 5.5
RTNormalization|NrRTBins: 10
RTNormalization|MinPeptidesPerBin: 1
RTNormalization|MinBinsFilled: 8
RTNormalization|lowess|span: 0.05
RTNormalization|b_spline|num_nodes: 5
Scoring|stop_report_after_feature: 5
Scoring|rt_normalization_factor: 100.0
Scoring|quantification_cutoff: 0.0
Scoring|write_convex_hull: False
Scoring|spectrum_addition_method: simple
Scoring|add_up_spectra: 1
Scoring|spacing_for_spectra_resampling: 0.005
Scoring|uis_threshold_sn: -1
Scoring|uis_threshold_peak_area: 0
Scoring|scoring_model: default
Scoring|im_extra_drift: 0.0
Scoring|strict: True
Scoring|TransitionGroupPicker|stop_after_feature: -1
Scoring|TransitionGroupPicker|min_peak_width: -1.0
Scoring|TransitionGroupPicker|peak_integration: original
Scoring|TransitionGroupPicker|background_subtraction: none
Scoring|TransitionGroupPicker|recalculate_peaks: True
Scoring|TransitionGroupPicker|use_precursors: False
Scoring|TransitionGroupPicker|use_consensus: True
Scoring|TransitionGroupPicker|recalculate_peaks_max_z: 0.75
Scoring|TransitionGroupPicker|minimal_quality: -1.5
Scoring|TransitionGroupPicker|resample_boundary: 15.0
Scoring|TransitionGroupPicker|compute_peak_quality: True
Scoring|TransitionGroupPicker|compute_peak_shape_metrics: False
Scoring|TransitionGroupPicker|compute_total_mi: False
Scoring|TransitionGroupPicker|boundary_selection_method: largest
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_frame_length: 11
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_polynomial_order: 3
Scoring|TransitionGroupPicker|PeakPickerMRM|gauss_width: 30.0
Scoring|TransitionGroupPicker|PeakPickerMRM|use_gauss: False
Scoring|TransitionGroupPicker|PeakPickerMRM|peak_width: -1.0
Scoring|TransitionGroupPicker|PeakPickerMRM|signal_to_noise: 0.1
Scoring|TransitionGroupPicker|PeakPickerMRM|write_sn_log_messages: False
Scoring|TransitionGroupPicker|PeakPickerMRM|remove_overlapping_peaks: True
Scoring|TransitionGroupPicker|PeakPickerMRM|method: corrected
Scoring|TransitionGroupPicker|PeakIntegrator|integration_type: intensity_sum
Scoring|TransitionGroupPicker|PeakIntegrator|baseline_type: base_to_base
Scoring|TransitionGroupPicker|PeakIntegrator|fit_EMG: False
Scoring|DIAScoring|dia_extraction_window: 0.05
Scoring|DIAScoring|dia_extraction_unit: Th
Scoring|DIAScoring|dia_centroided: False
Scoring|DIAScoring|dia_byseries_intensity_min: 300.0
Scoring|DIAScoring|dia_byseries_ppm_diff: 10.0
Scoring|DIAScoring|dia_nr_isotopes: 4
Scoring|DIAScoring|dia_nr_charges: 4
Scoring|DIAScoring|peak_before_mono_max_ppm_diff: 20.0
Scoring|EMGScoring|max_iteration: 10
Scoring|EMGScoring|init_mom: False
Scoring|Scores|use_shape_score: True
Scoring|Scores|use_coelution_score: True
Scoring|Scores|use_rt_score: True
Scoring|Scores|use_library_score: True
Scoring|Scores|use_intensity_score: True
Scoring|Scores|use_nr_peaks_score: True
Scoring|Scores|use_total_xic_score: True
Scoring|Scores|use_total_mi_score: True
Scoring|Scores|use_sn_score: True
Scoring|Scores|use_mi_score: True
Scoring|Scores|use_dia_scores: True
Scoring|Scores|use_ms1_correlation: False
Scoring|Scores|use_sonar_scores: False
Scoring|Scores|use_ion_mobility_scores: False
Scoring|Scores|use_ms1_fullscan: False
Scoring|Scores|use_ms1_mi: False
Scoring|Scores|use_uis_scores: False
Scoring|Scores|use_ionseries_scores: True
Scoring|Scores|use_ms2_isotope_scores: True
adv_opts|rt_norm: OpenSwathWorkflow_1_input.trafoXML
adv_opts|sort_swath_maps: False
adv_opts|enable_ms1: True
adv_opts|enable_ipf: True
adv_opts|min_upper_edge_dist: 0.0
adv_opts|extra_rt_extraction_window: 0.0
adv_opts|mz_extraction_window_unit: Th
adv_opts|mz_extraction_window_ms1_unit: ppm
adv_opts|use_ms1_ion_mobility: True
adv_opts|matching_window_only: False
adv_opts|irt_mz_extraction_window: 50.0
adv_opts|irt_mz_extraction_window_unit: ppm
adv_opts|irt_im_extraction_window: -1.0
adv_opts|min_rsq: 0.95
adv_opts|min_coverage: 0.6
adv_opts|split_file_input: False
adv_opts|use_elution_model_score: False
adv_opts|readOptions: normal
adv_opts|mz_correction_function: none
adv_opts|extraction_function: tophat
adv_opts|batchSize: 1000
adv_opts|ms1_isotopes: 0
adv_opts|force: False
adv_opts|test: true
OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_features_FLAG']
name: value
name: value
OpenSwathWorkflow_1_input.mzML
OpenSwathWorkflow_1_input.TraML
OpenSwathWorkflow_1_input.trafoXML
value
Test-20 in: OpenSwathWorkflow_21_input.mzML
tr: OpenSwathWorkflow_21_input.tsv
tr_irt: OpenSwathWorkflow_21_input.irt.TraML
sonar: False
rt_extraction_window: 600.0
ion_mobility_window: -1.0
mz_extraction_window: 0.05
mz_extraction_window_ms1: 50.0
im_extraction_window_ms1: -1.0
Calibration|ms1_im_calibration: False
Calibration|im_correction_function: linear
Calibration|debug_im_file:
Calibration|debug_mz_file:
Library|retentionTimeInterpretation: iRT
Library|override_group_label_check: False
Library|force_invalid_mods: False
RTNormalization|alignmentMethod: linear
RTNormalization|outlierMethod: iter_residual
RTNormalization|useIterativeChauvenet: False
RTNormalization|RANSACMaxIterations: 1000
RTNormalization|RANSACMaxPercentRTThreshold: 3
RTNormalization|RANSACSamplingSize: 10
RTNormalization|estimateBestPeptides: False
RTNormalization|InitialQualityCutoff: 0.5
RTNormalization|OverallQualityCutoff: 5.5
RTNormalization|NrRTBins: 10
RTNormalization|MinPeptidesPerBin: 1
RTNormalization|MinBinsFilled: 8
RTNormalization|lowess|span: 0.6666666666666666
RTNormalization|b_spline|num_nodes: 5
Scoring|stop_report_after_feature: 5
Scoring|rt_normalization_factor: 100.0
Scoring|quantification_cutoff: 0.0
Scoring|write_convex_hull: False
Scoring|spectrum_addition_method: simple
Scoring|add_up_spectra: 1
Scoring|spacing_for_spectra_resampling: 0.005
Scoring|uis_threshold_sn: -1
Scoring|uis_threshold_peak_area: 0
Scoring|scoring_model: default
Scoring|im_extra_drift: 0.0
Scoring|strict: True
Scoring|TransitionGroupPicker|stop_after_feature: -1
Scoring|TransitionGroupPicker|min_peak_width: -1.0
Scoring|TransitionGroupPicker|peak_integration: original
Scoring|TransitionGroupPicker|background_subtraction: none
Scoring|TransitionGroupPicker|recalculate_peaks: True
Scoring|TransitionGroupPicker|use_precursors: False
Scoring|TransitionGroupPicker|use_consensus: True
Scoring|TransitionGroupPicker|recalculate_peaks_max_z: 0.75
Scoring|TransitionGroupPicker|minimal_quality: -1.5
Scoring|TransitionGroupPicker|resample_boundary: 15.0
Scoring|TransitionGroupPicker|compute_peak_quality: True
Scoring|TransitionGroupPicker|compute_peak_shape_metrics: False
Scoring|TransitionGroupPicker|compute_total_mi: False
Scoring|TransitionGroupPicker|boundary_selection_method: largest
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_frame_length: 11
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_polynomial_order: 3
Scoring|TransitionGroupPicker|PeakPickerMRM|gauss_width: 30.0
Scoring|TransitionGroupPicker|PeakPickerMRM|use_gauss: False
Scoring|TransitionGroupPicker|PeakPickerMRM|peak_width: -1.0
Scoring|TransitionGroupPicker|PeakPickerMRM|signal_to_noise: 0.1
Scoring|TransitionGroupPicker|PeakPickerMRM|write_sn_log_messages: False
Scoring|TransitionGroupPicker|PeakPickerMRM|remove_overlapping_peaks: True
Scoring|TransitionGroupPicker|PeakPickerMRM|method: corrected
Scoring|TransitionGroupPicker|PeakIntegrator|integration_type: intensity_sum
Scoring|TransitionGroupPicker|PeakIntegrator|baseline_type: base_to_base
Scoring|TransitionGroupPicker|PeakIntegrator|fit_EMG: False
Scoring|DIAScoring|dia_extraction_window: 0.05
Scoring|DIAScoring|dia_extraction_unit: Th
Scoring|DIAScoring|dia_centroided: False
Scoring|DIAScoring|dia_byseries_intensity_min: 300.0
Scoring|DIAScoring|dia_byseries_ppm_diff: 10.0
Scoring|DIAScoring|dia_nr_isotopes: 4
Scoring|DIAScoring|dia_nr_charges: 4
Scoring|DIAScoring|peak_before_mono_max_ppm_diff: 20.0
Scoring|EMGScoring|max_iteration: 10
Scoring|EMGScoring|init_mom: False
Scoring|Scores|use_shape_score: True
Scoring|Scores|use_coelution_score: True
Scoring|Scores|use_rt_score: True
Scoring|Scores|use_library_score: True
Scoring|Scores|use_intensity_score: True
Scoring|Scores|use_nr_peaks_score: True
Scoring|Scores|use_total_xic_score: True
Scoring|Scores|use_total_mi_score: True
Scoring|Scores|use_sn_score: True
Scoring|Scores|use_mi_score: True
Scoring|Scores|use_dia_scores: True
Scoring|Scores|use_ms1_correlation: False
Scoring|Scores|use_sonar_scores: False
Scoring|Scores|use_ion_mobility_scores: False
Scoring|Scores|use_ms1_fullscan: False
Scoring|Scores|use_ms1_mi: False
Scoring|Scores|use_uis_scores: False
Scoring|Scores|use_ionseries_scores: True
Scoring|Scores|use_ms2_isotope_scores: True
adv_opts|sort_swath_maps: False
adv_opts|enable_ms1: True
adv_opts|enable_ipf: True
adv_opts|out_chrom_type: mzML
adv_opts|min_upper_edge_dist: 0.0
adv_opts|extra_rt_extraction_window: 0.0
adv_opts|mz_extraction_window_unit: Th
adv_opts|mz_extraction_window_ms1_unit: ppm
adv_opts|use_ms1_ion_mobility: True
adv_opts|matching_window_only: False
adv_opts|irt_mz_extraction_window: 50.0
adv_opts|irt_mz_extraction_window_unit: ppm
adv_opts|irt_im_extraction_window: -1.0
adv_opts|min_rsq: 0.95
adv_opts|min_coverage: 0.6
adv_opts|split_file_input: False
adv_opts|use_elution_model_score: False
adv_opts|readOptions: normal
adv_opts|mz_correction_function: none
adv_opts|extraction_function: tophat
adv_opts|batchSize: 1000
adv_opts|ms1_isotopes: 0
adv_opts|force: False
adv_opts|test: true
OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_features_FLAG', 'out_chrom_FLAG', 'irt_trafo_FLAG']
name: value
name: value
name: value
name: value
OpenSwathWorkflow_21_input.mzML
OpenSwathWorkflow_21_input.tsv
OpenSwathWorkflow_21_input.irt.TraML
value
Test-21 in: OpenSwathWorkflow_22_input.mzML
tr: OpenSwathWorkflow_22_input.tsv
sonar: False
rt_extraction_window: 600.0
ion_mobility_window: -1.0
mz_extraction_window: 50.0
mz_extraction_window_ms1: 50.0
im_extraction_window_ms1: -1.0
Calibration|ms1_im_calibration: False
Calibration|im_correction_function: linear
Calibration|debug_im_file:
Calibration|debug_mz_file:
Library|retentionTimeInterpretation: iRT
Library|override_group_label_check: False
Library|force_invalid_mods: False
RTNormalization|alignmentMethod: linear
RTNormalization|outlierMethod: iter_residual
RTNormalization|useIterativeChauvenet: False
RTNormalization|RANSACMaxIterations: 1000
RTNormalization|RANSACMaxPercentRTThreshold: 3
RTNormalization|RANSACSamplingSize: 10
RTNormalization|estimateBestPeptides: False
RTNormalization|InitialQualityCutoff: 0.5
RTNormalization|OverallQualityCutoff: 5.5
RTNormalization|NrRTBins: 10
RTNormalization|MinPeptidesPerBin: 1
RTNormalization|MinBinsFilled: 8
RTNormalization|lowess|span: 0.05
RTNormalization|b_spline|num_nodes: 5
Scoring|stop_report_after_feature: 5
Scoring|rt_normalization_factor: 100.0
Scoring|quantification_cutoff: 0.0
Scoring|write_convex_hull: False
Scoring|spectrum_addition_method: simple
Scoring|add_up_spectra: 1
Scoring|spacing_for_spectra_resampling: 0.005
Scoring|uis_threshold_sn: -1
Scoring|uis_threshold_peak_area: 0
Scoring|scoring_model: default
Scoring|im_extra_drift: 0.0
Scoring|strict: True
Scoring|TransitionGroupPicker|stop_after_feature: -1
Scoring|TransitionGroupPicker|min_peak_width: -1.0
Scoring|TransitionGroupPicker|peak_integration: original
Scoring|TransitionGroupPicker|background_subtraction: none
Scoring|TransitionGroupPicker|recalculate_peaks: True
Scoring|TransitionGroupPicker|use_precursors: False
Scoring|TransitionGroupPicker|use_consensus: True
Scoring|TransitionGroupPicker|recalculate_peaks_max_z: 0.75
Scoring|TransitionGroupPicker|minimal_quality: -1.5
Scoring|TransitionGroupPicker|resample_boundary: 15.0
Scoring|TransitionGroupPicker|compute_peak_quality: False
Scoring|TransitionGroupPicker|compute_peak_shape_metrics: False
Scoring|TransitionGroupPicker|compute_total_mi: False
Scoring|TransitionGroupPicker|boundary_selection_method: largest
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_frame_length: 11
Scoring|TransitionGroupPicker|PeakPickerMRM|sgolay_polynomial_order: 3
Scoring|TransitionGroupPicker|PeakPickerMRM|gauss_width: 30.0
Scoring|TransitionGroupPicker|PeakPickerMRM|use_gauss: False
Scoring|TransitionGroupPicker|PeakPickerMRM|peak_width: -1.0
Scoring|TransitionGroupPicker|PeakPickerMRM|signal_to_noise: 0.1
Scoring|TransitionGroupPicker|PeakPickerMRM|write_sn_log_messages: False
Scoring|TransitionGroupPicker|PeakPickerMRM|remove_overlapping_peaks: True
Scoring|TransitionGroupPicker|PeakPickerMRM|method: corrected
Scoring|TransitionGroupPicker|PeakIntegrator|integration_type: intensity_sum
Scoring|TransitionGroupPicker|PeakIntegrator|baseline_type: base_to_base
Scoring|TransitionGroupPicker|PeakIntegrator|fit_EMG: False
Scoring|DIAScoring|dia_extraction_window: 0.05
Scoring|DIAScoring|dia_extraction_unit: Th
Scoring|DIAScoring|dia_centroided: False
Scoring|DIAScoring|dia_byseries_intensity_min: 300.0
Scoring|DIAScoring|dia_byseries_ppm_diff: 10.0
Scoring|DIAScoring|dia_nr_isotopes: 4
Scoring|DIAScoring|dia_nr_charges: 4
Scoring|DIAScoring|peak_before_mono_max_ppm_diff: 20.0
Scoring|EMGScoring|max_iteration: 10
Scoring|EMGScoring|init_mom: False
Scoring|Scores|use_shape_score: True
Scoring|Scores|use_coelution_score: True
Scoring|Scores|use_rt_score: True
Scoring|Scores|use_library_score: True
Scoring|Scores|use_intensity_score: True
Scoring|Scores|use_nr_peaks_score: True
Scoring|Scores|use_total_xic_score: True
Scoring|Scores|use_total_mi_score: False
Scoring|Scores|use_sn_score: True
Scoring|Scores|use_mi_score: True
Scoring|Scores|use_dia_scores: True
Scoring|Scores|use_ms1_correlation: False
Scoring|Scores|use_sonar_scores: False
Scoring|Scores|use_ion_mobility_scores: False
Scoring|Scores|use_ms1_fullscan: False
Scoring|Scores|use_ms1_mi: True
Scoring|Scores|use_uis_scores: False
Scoring|Scores|use_ionseries_scores: True
Scoring|Scores|use_ms2_isotope_scores: True
adv_opts|sort_swath_maps: False
adv_opts|enable_ms1: True
adv_opts|enable_ipf: True
adv_opts|out_chrom_type: mzML
adv_opts|min_upper_edge_dist: 0.0
adv_opts|extra_rt_extraction_window: 0.0
adv_opts|mz_extraction_window_unit: ppm
adv_opts|mz_extraction_window_ms1_unit: ppm
adv_opts|use_ms1_ion_mobility: True
adv_opts|matching_window_only: True
adv_opts|irt_mz_extraction_window: 50.0
adv_opts|irt_mz_extraction_window_unit: ppm
adv_opts|irt_im_extraction_window: -1.0
adv_opts|min_rsq: 0.95
adv_opts|min_coverage: 0.6
adv_opts|split_file_input: False
adv_opts|use_elution_model_score: False
adv_opts|readOptions: workingInMemory
adv_opts|mz_correction_function: none
adv_opts|extraction_function: tophat
adv_opts|batchSize: 1000
adv_opts|ms1_isotopes: 3
adv_opts|force: False
adv_opts|test: false
OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_features_FLAG', 'out_chrom_FLAG']
name: value
name: value
name: value
OpenSwathWorkflow_22_input.mzML
OpenSwathWorkflow_22_input.tsv
value