| Miscellaneous |
| Version lineage of this tool (guids ordered most recent to oldest) |
| toolshed.g2.bx.psu.edu/repos/galaxyp/openms_openswathrtnormalizer/OpenSwathRTNormalizer/3.1+galaxy0 (this tool) |
| toolshed.g2.bx.psu.edu/repos/galaxyp/openms_openswathrtnormalizer/OpenSwathRTNormalizer/2.8+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/galaxyp/openms_openswathrtnormalizer/OpenSwathRTNormalizer/2.6+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/galaxyp/openms_openswathrtnormalizer/OpenSwathRTNormalizer/2.5+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/galaxyp/openms_openswathrtnormalizer/OpenSwathRTNormalizer/2.3.0 |
| toolshed.g2.bx.psu.edu/repos/galaxyp/openms_openswathrtnormalizer/OpenSwathRTNormalizer/2.2.0 |
| toolshed.g2.bx.psu.edu/repos/galaxyp/openms_openswathrtnormalizer/OpenSwathRTNormalizer/2.1.0 |
| OpenSwathRTNormalizer |
| Requirements (dependencies defined in the <requirements> tag set) |
| name | version | type |
| openms | 3.1 | package |
| openms-thirdparty | 3.1 | package |
| blast | 2.14.1 | package |
| ctdopts | 1.5 | 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': 'xsd', 'zip': 'zip'}
#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', 'xsd': 'xsd', 'zip': 'zip'}
#return m[g]
#end def
#import re
## Preprocessing
mkdir in_cond.in &&
#if $in_cond.in_select == "no"
mkdir ${' '.join(["'in_cond.in/%s'" % (i) for i, f in enumerate($in_cond.in) if f])} &&
${' '.join(["cp '%s' 'in_cond.in/%s/%s.%s' && " % (f, i, re.sub('[^\w\-_]', '_', f.element_identifier), $gxy2omsext(f.ext)) for i, f in enumerate($in_cond.in) if f])}
#else
cp '$in_cond.in' 'in_cond.in/${re.sub("[^\w\-_]", "_", $in_cond.in.element_identifier)}.$gxy2omsext($in_cond.in.ext)' &&
#end if
mkdir tr &&
cp '$tr' 'tr/${re.sub("[^\w\-_]", "_", $tr.element_identifier)}.$gxy2omsext($tr.ext)' &&
mkdir out &&
#if $rt_norm:
mkdir rt_norm &&
cp '$rt_norm' 'rt_norm/${re.sub("[^\w\-_]", "_", $rt_norm.element_identifier)}.$gxy2omsext($rt_norm.ext)' &&
#end if
## Main program call
set -o pipefail &&
OpenSwathRTNormalizer -write_ctd ./ &&
python3 '$__tool_directory__/fill_ctd.py' 'OpenSwathRTNormalizer.ctd' '$args_json' '$hardcoded_json' &&
OpenSwathRTNormalizer -ini OpenSwathRTNormalizer.ctd
-in
#if $in_cond.in_select == "no"
${' '.join(["'in_cond.in/%s/%s.%s'"%(i, re.sub('[^\w\-_]', '_', f.element_identifier), $gxy2omsext(f.ext)) for i, f in enumerate($in_cond.in) if f])}
#else
'in_cond.in/${re.sub("[^\w\-_]", "_", $in_cond.in.element_identifier)}.$gxy2omsext($in_cond.in.ext)'
#end if
-tr
'tr/${re.sub("[^\w\-_]", "_", $tr.element_identifier)}.$gxy2omsext($tr.ext)'
-out
'out/output.${gxy2omsext("trafoxml")}'
#if $rt_norm:
-rt_norm
'rt_norm/${re.sub("[^\w\-_]", "_", $rt_norm.element_identifier)}.$gxy2omsext($rt_norm.ext)'
#end if
## Postprocessing
&& mv 'out/output.${gxy2omsext("trafoxml")}' '$out'
#if "ctd_out_FLAG" in $OPTIONAL_OUTPUTS
&& mv 'OpenSwathRTNormalizer.ctd' '$ctd_out'
#end if
| Functional tests |
| name | inputs | outputs | required files |
| Test-1 |
in_cond|in: OpenSwathRTNormalizer_1_input.mzML tr: OpenSwathRTNormalizer_1_input.TraML min_rsq: 0.95 min_coverage: 0.6 estimateBestPeptides: False RTNormalization|outlierMethod: iter_residual RTNormalization|useIterativeChauvenet: False RTNormalization|RANSACMaxIterations: 1000 RTNormalization|RANSACMaxPercentRTThreshold: 3 RTNormalization|RANSACSamplingSize: 10 algorithm|stop_report_after_feature: -1 algorithm|rt_extraction_window: -1.0 algorithm|rt_normalization_factor: 1.0 algorithm|quantification_cutoff: 0.0 algorithm|write_convex_hull: False algorithm|spectrum_addition_method: simple algorithm|add_up_spectra: 1 algorithm|spacing_for_spectra_resampling: 0.005 algorithm|uis_threshold_sn: -1 algorithm|uis_threshold_peak_area: 0 algorithm|scoring_model: default algorithm|im_extra_drift: 0.0 algorithm|strict: True algorithm|TransitionGroupPicker|stop_after_feature: -1 algorithm|TransitionGroupPicker|stop_after_intensity_ratio: 0.0001 algorithm|TransitionGroupPicker|min_peak_width: 0.001 algorithm|TransitionGroupPicker|peak_integration: original algorithm|TransitionGroupPicker|background_subtraction: none algorithm|TransitionGroupPicker|recalculate_peaks: False algorithm|TransitionGroupPicker|use_precursors: False algorithm|TransitionGroupPicker|use_consensus: True algorithm|TransitionGroupPicker|recalculate_peaks_max_z: 1.0 algorithm|TransitionGroupPicker|minimal_quality: -10000.0 algorithm|TransitionGroupPicker|resample_boundary: 15.0 algorithm|TransitionGroupPicker|compute_peak_quality: False algorithm|TransitionGroupPicker|compute_peak_shape_metrics: False algorithm|TransitionGroupPicker|compute_total_mi: False algorithm|TransitionGroupPicker|boundary_selection_method: largest algorithm|TransitionGroupPicker|PeakPickerMRM|sgolay_frame_length: 15 algorithm|TransitionGroupPicker|PeakPickerMRM|sgolay_polynomial_order: 3 algorithm|TransitionGroupPicker|PeakPickerMRM|gauss_width: 50.0 algorithm|TransitionGroupPicker|PeakPickerMRM|use_gauss: True algorithm|TransitionGroupPicker|PeakPickerMRM|peak_width: -1.0 algorithm|TransitionGroupPicker|PeakPickerMRM|signal_to_noise: 1.0 algorithm|TransitionGroupPicker|PeakPickerMRM|sn_win_len: 1000.0 algorithm|TransitionGroupPicker|PeakPickerMRM|sn_bin_count: 30 algorithm|TransitionGroupPicker|PeakPickerMRM|write_sn_log_messages: False algorithm|TransitionGroupPicker|PeakPickerMRM|remove_overlapping_peaks: False algorithm|TransitionGroupPicker|PeakPickerMRM|method: corrected algorithm|TransitionGroupPicker|PeakIntegrator|integration_type: intensity_sum algorithm|TransitionGroupPicker|PeakIntegrator|baseline_type: base_to_base algorithm|TransitionGroupPicker|PeakIntegrator|fit_EMG: False algorithm|DIAScoring|dia_extraction_window: 0.05 algorithm|DIAScoring|dia_extraction_unit: Th algorithm|DIAScoring|dia_centroided: False algorithm|DIAScoring|dia_byseries_intensity_min: 300.0 algorithm|DIAScoring|dia_byseries_ppm_diff: 10.0 algorithm|DIAScoring|dia_nr_isotopes: 4 algorithm|DIAScoring|dia_nr_charges: 4 algorithm|DIAScoring|peak_before_mono_max_ppm_diff: 20.0 algorithm|EMGScoring|interpolation_step: 0.2 algorithm|EMGScoring|tolerance_stdev_bounding_box: 3.0 algorithm|EMGScoring|max_iteration: 500 algorithm|EMGScoring|init_mom: False algorithm|EMGScoring|statistics|mean: 1.0 algorithm|EMGScoring|statistics|variance: 1.0 algorithm|Scores|use_shape_score: True algorithm|Scores|use_coelution_score: True algorithm|Scores|use_rt_score: True algorithm|Scores|use_library_score: True algorithm|Scores|use_elution_model_score: True algorithm|Scores|use_intensity_score: True algorithm|Scores|use_nr_peaks_score: True algorithm|Scores|use_total_xic_score: True algorithm|Scores|use_total_mi_score: False algorithm|Scores|use_sn_score: True algorithm|Scores|use_mi_score: False algorithm|Scores|use_dia_scores: True algorithm|Scores|use_ms1_correlation: False algorithm|Scores|use_sonar_scores: False algorithm|Scores|use_ion_mobility_scores: False algorithm|Scores|use_ms1_fullscan: False algorithm|Scores|use_ms1_mi: False algorithm|Scores|use_uis_scores: False algorithm|Scores|use_ionseries_scores: True algorithm|Scores|use_ms2_isotope_scores: True peptideEstimation|InitialQualityCutoff: 0.5 peptideEstimation|OverallQualityCutoff: 5.5 peptideEstimation|NrRTBins: 10 peptideEstimation|MinPeptidesPerBin: 1 peptideEstimation|MinBinsFilled: 8 adv_opts|force: False adv_opts|test: true OPTIONAL_OUTPUTS: ctd_out_FLAG |
name: value name: value |
OpenSwathRTNormalizer_1_input.mzML OpenSwathRTNormalizer_1_input.TraML value |
| Test-2 |
in_cond|in: OpenSwathRTNormalizer_1_input.mzML tr: OpenSwathRTNormalizer_1_input.TraML min_rsq: 0.95 min_coverage: 0.6 estimateBestPeptides: True RTNormalization|outlierMethod: iter_residual RTNormalization|useIterativeChauvenet: False RTNormalization|RANSACMaxIterations: 1000 RTNormalization|RANSACMaxPercentRTThreshold: 3 RTNormalization|RANSACSamplingSize: 10 algorithm|stop_report_after_feature: -1 algorithm|rt_extraction_window: -1.0 algorithm|rt_normalization_factor: 1.0 algorithm|quantification_cutoff: 0.0 algorithm|write_convex_hull: False algorithm|spectrum_addition_method: simple algorithm|add_up_spectra: 1 algorithm|spacing_for_spectra_resampling: 0.005 algorithm|uis_threshold_sn: -1 algorithm|uis_threshold_peak_area: 0 algorithm|scoring_model: default algorithm|im_extra_drift: 0.0 algorithm|strict: True algorithm|TransitionGroupPicker|stop_after_feature: -1 algorithm|TransitionGroupPicker|stop_after_intensity_ratio: 0.0001 algorithm|TransitionGroupPicker|min_peak_width: 0.001 algorithm|TransitionGroupPicker|peak_integration: original algorithm|TransitionGroupPicker|background_subtraction: none algorithm|TransitionGroupPicker|recalculate_peaks: False algorithm|TransitionGroupPicker|use_precursors: False algorithm|TransitionGroupPicker|use_consensus: True algorithm|TransitionGroupPicker|recalculate_peaks_max_z: 1.0 algorithm|TransitionGroupPicker|minimal_quality: -10000.0 algorithm|TransitionGroupPicker|resample_boundary: 15.0 algorithm|TransitionGroupPicker|compute_peak_quality: False algorithm|TransitionGroupPicker|compute_peak_shape_metrics: False algorithm|TransitionGroupPicker|compute_total_mi: False algorithm|TransitionGroupPicker|boundary_selection_method: largest algorithm|TransitionGroupPicker|PeakPickerMRM|sgolay_frame_length: 15 algorithm|TransitionGroupPicker|PeakPickerMRM|sgolay_polynomial_order: 3 algorithm|TransitionGroupPicker|PeakPickerMRM|gauss_width: 50.0 algorithm|TransitionGroupPicker|PeakPickerMRM|use_gauss: True algorithm|TransitionGroupPicker|PeakPickerMRM|peak_width: -1.0 algorithm|TransitionGroupPicker|PeakPickerMRM|signal_to_noise: 1.0 algorithm|TransitionGroupPicker|PeakPickerMRM|sn_win_len: 1000.0 algorithm|TransitionGroupPicker|PeakPickerMRM|sn_bin_count: 30 algorithm|TransitionGroupPicker|PeakPickerMRM|write_sn_log_messages: False algorithm|TransitionGroupPicker|PeakPickerMRM|remove_overlapping_peaks: False algorithm|TransitionGroupPicker|PeakPickerMRM|method: corrected algorithm|TransitionGroupPicker|PeakIntegrator|integration_type: intensity_sum algorithm|TransitionGroupPicker|PeakIntegrator|baseline_type: base_to_base algorithm|TransitionGroupPicker|PeakIntegrator|fit_EMG: False algorithm|DIAScoring|dia_extraction_window: 0.05 algorithm|DIAScoring|dia_extraction_unit: Th algorithm|DIAScoring|dia_centroided: False algorithm|DIAScoring|dia_byseries_intensity_min: 300.0 algorithm|DIAScoring|dia_byseries_ppm_diff: 10.0 algorithm|DIAScoring|dia_nr_isotopes: 4 algorithm|DIAScoring|dia_nr_charges: 4 algorithm|DIAScoring|peak_before_mono_max_ppm_diff: 20.0 algorithm|EMGScoring|interpolation_step: 0.2 algorithm|EMGScoring|tolerance_stdev_bounding_box: 3.0 algorithm|EMGScoring|max_iteration: 500 algorithm|EMGScoring|init_mom: False algorithm|EMGScoring|statistics|mean: 1.0 algorithm|EMGScoring|statistics|variance: 1.0 algorithm|Scores|use_shape_score: True algorithm|Scores|use_coelution_score: True algorithm|Scores|use_rt_score: True algorithm|Scores|use_library_score: True algorithm|Scores|use_elution_model_score: True algorithm|Scores|use_intensity_score: True algorithm|Scores|use_nr_peaks_score: True algorithm|Scores|use_total_xic_score: True algorithm|Scores|use_total_mi_score: False algorithm|Scores|use_sn_score: True algorithm|Scores|use_mi_score: False algorithm|Scores|use_dia_scores: True algorithm|Scores|use_ms1_correlation: False algorithm|Scores|use_sonar_scores: False algorithm|Scores|use_ion_mobility_scores: False algorithm|Scores|use_ms1_fullscan: False algorithm|Scores|use_ms1_mi: False algorithm|Scores|use_uis_scores: False algorithm|Scores|use_ionseries_scores: True algorithm|Scores|use_ms2_isotope_scores: True peptideEstimation|InitialQualityCutoff: 0.5 peptideEstimation|OverallQualityCutoff: 5.5 peptideEstimation|NrRTBins: 3 peptideEstimation|MinPeptidesPerBin: 1 peptideEstimation|MinBinsFilled: 3 adv_opts|force: False adv_opts|test: true OPTIONAL_OUTPUTS: ctd_out_FLAG |
name: value name: value |
OpenSwathRTNormalizer_1_input.mzML OpenSwathRTNormalizer_1_input.TraML value |
| Test-3 |
in_cond|in: OpenSwathRTNormalizer_1_input.mzML tr: OpenSwathRTNormalizer_1_input.TraML min_rsq: 0.95 min_coverage: 0.6 estimateBestPeptides: False RTNormalization|outlierMethod: iter_residual RTNormalization|useIterativeChauvenet: False RTNormalization|RANSACMaxIterations: 1000 RTNormalization|RANSACMaxPercentRTThreshold: 3 RTNormalization|RANSACSamplingSize: 10 algorithm|stop_report_after_feature: -1 algorithm|rt_extraction_window: -1.0 algorithm|rt_normalization_factor: 1.0 algorithm|quantification_cutoff: 0.0 algorithm|write_convex_hull: False algorithm|spectrum_addition_method: simple algorithm|add_up_spectra: 1 algorithm|spacing_for_spectra_resampling: 0.005 algorithm|uis_threshold_sn: -1 algorithm|uis_threshold_peak_area: 0 algorithm|scoring_model: default algorithm|im_extra_drift: 0.0 algorithm|strict: True algorithm|TransitionGroupPicker|stop_after_feature: -1 algorithm|TransitionGroupPicker|stop_after_intensity_ratio: 0.0001 algorithm|TransitionGroupPicker|min_peak_width: 0.001 algorithm|TransitionGroupPicker|peak_integration: original algorithm|TransitionGroupPicker|background_subtraction: none algorithm|TransitionGroupPicker|recalculate_peaks: False algorithm|TransitionGroupPicker|use_precursors: False algorithm|TransitionGroupPicker|use_consensus: True algorithm|TransitionGroupPicker|recalculate_peaks_max_z: 1.0 algorithm|TransitionGroupPicker|minimal_quality: -10000.0 algorithm|TransitionGroupPicker|resample_boundary: 15.0 algorithm|TransitionGroupPicker|compute_peak_quality: False algorithm|TransitionGroupPicker|compute_peak_shape_metrics: False algorithm|TransitionGroupPicker|compute_total_mi: False algorithm|TransitionGroupPicker|boundary_selection_method: largest algorithm|TransitionGroupPicker|PeakPickerMRM|sgolay_frame_length: 15 algorithm|TransitionGroupPicker|PeakPickerMRM|sgolay_polynomial_order: 3 algorithm|TransitionGroupPicker|PeakPickerMRM|gauss_width: 50.0 algorithm|TransitionGroupPicker|PeakPickerMRM|use_gauss: True algorithm|TransitionGroupPicker|PeakPickerMRM|peak_width: -1.0 algorithm|TransitionGroupPicker|PeakPickerMRM|signal_to_noise: 1.0 algorithm|TransitionGroupPicker|PeakPickerMRM|sn_win_len: 1000.0 algorithm|TransitionGroupPicker|PeakPickerMRM|sn_bin_count: 30 algorithm|TransitionGroupPicker|PeakPickerMRM|write_sn_log_messages: False algorithm|TransitionGroupPicker|PeakPickerMRM|remove_overlapping_peaks: False algorithm|TransitionGroupPicker|PeakPickerMRM|method: corrected algorithm|TransitionGroupPicker|PeakIntegrator|integration_type: intensity_sum algorithm|TransitionGroupPicker|PeakIntegrator|baseline_type: base_to_base algorithm|TransitionGroupPicker|PeakIntegrator|fit_EMG: False algorithm|DIAScoring|dia_extraction_window: 0.05 algorithm|DIAScoring|dia_extraction_unit: Th algorithm|DIAScoring|dia_centroided: False algorithm|DIAScoring|dia_byseries_intensity_min: 300.0 algorithm|DIAScoring|dia_byseries_ppm_diff: 10.0 algorithm|DIAScoring|dia_nr_isotopes: 4 algorithm|DIAScoring|dia_nr_charges: 4 algorithm|DIAScoring|peak_before_mono_max_ppm_diff: 20.0 algorithm|EMGScoring|interpolation_step: 0.2 algorithm|EMGScoring|tolerance_stdev_bounding_box: 3.0 algorithm|EMGScoring|max_iteration: 500 algorithm|EMGScoring|init_mom: False algorithm|EMGScoring|statistics|mean: 1.0 algorithm|EMGScoring|statistics|variance: 1.0 algorithm|Scores|use_shape_score: True algorithm|Scores|use_coelution_score: True algorithm|Scores|use_rt_score: True algorithm|Scores|use_library_score: True algorithm|Scores|use_elution_model_score: True algorithm|Scores|use_intensity_score: True algorithm|Scores|use_nr_peaks_score: True algorithm|Scores|use_total_xic_score: True algorithm|Scores|use_total_mi_score: False algorithm|Scores|use_sn_score: True algorithm|Scores|use_mi_score: False algorithm|Scores|use_dia_scores: True algorithm|Scores|use_ms1_correlation: False algorithm|Scores|use_sonar_scores: False algorithm|Scores|use_ion_mobility_scores: False algorithm|Scores|use_ms1_fullscan: False algorithm|Scores|use_ms1_mi: False algorithm|Scores|use_uis_scores: False algorithm|Scores|use_ionseries_scores: True algorithm|Scores|use_ms2_isotope_scores: True peptideEstimation|InitialQualityCutoff: 0.5 peptideEstimation|OverallQualityCutoff: 5.5 peptideEstimation|NrRTBins: 10 peptideEstimation|MinPeptidesPerBin: 1 peptideEstimation|MinBinsFilled: 8 adv_opts|force: False adv_opts|test: true OPTIONAL_OUTPUTS: ctd_out_FLAG |
name: value name: value |
OpenSwathRTNormalizer_1_input.mzML OpenSwathRTNormalizer_1_input.TraML value |