Miscellaneous |
Version lineage of this tool (guids ordered most recent to oldest) |
toolshed.g2.bx.psu.edu/repos/galaxyp/msconvert/msconvert/3.0.20287.3 (this tool) |
toolshed.g2.bx.psu.edu/repos/galaxyp/msconvert/msconvert/3.0.20287.2 |
toolshed.g2.bx.psu.edu/repos/galaxyp/msconvert/msconvert/3.0.19052.1 |
toolshed.g2.bx.psu.edu/repos/galaxyp/msconvert/msconvert/3.0.19052.0 |
toolshed.g2.bx.psu.edu/repos/galaxyp/msconvert/msconvert/0.3.0 |
msconvert |
Requirements (dependencies defined in the <requirements> tag set) |
Additional information about this tool |
#import re #set $ext = $input.ext ## sanitize display name for use as temp filename #set basename = $re.sub(r'[^\w ,.\-+]','_',$input.element_identifier) #if $ext == 'wiff': ln -s '${input.extra_files_path}/wiff' '${basename}.wiff' && ln -s '${input.extra_files_path}/wiff_scan' '${basename}.wiff.scan' && #set inputmask = "'"+$basename+"'" #elif $ext.endswith('tar'): ln -s '$input' '${basename}' && tar xf '${basename}' && #set basename = $os.path.splitext($basename)[0] #if $ext.startswith('waters'): #set inputmask = '*.raw' #elif $ext.startswith('agilent') or $ext.startswith('bruker'): #set inputmask = '*.d' #elif $ext.startswith('wiff'): #set inputmask = '*.wiff *.wiff2' #else #raise RuntimeError("Unrecognized type of tar (${ext})") #end if #else ln -s '$input' '${basename}' && #set inputmask = "'"+$basename+"'" #end if #if $data_processing.precursor_refinement.use_mzrefinement #set input_ident_name = ".".join((os.path.splitext($basename)[0], $data_processing.precursor_refinement.input_ident.ext)) #set output_refinement_name = os.path.splitext($basename)[0] + '.mzRefinement.tsv' ln -s '$data_processing.precursor_refinement.input_ident' '$input_ident_name' && #end if CAN_SUDO=\$(sudo -n -l > /dev/null 2> /dev/null; echo $?) && if [ "\$CAN_SUDO" -eq "0" ]; then uid=`id -u` && gid=`id -g` && WINE="wine64_anyuser"; else WINE="wine64" && ## create a writable copy of wine prefix (since copying fails for some html ## stderr and exit code is swallowed) export WINEPREFIX=\$(mktemp -d) && (cp -a /wineprefix64/* \$WINEPREFIX 2> /dev/null || true); fi && \$WINE msconvert ${inputmask} --outdir outputs --${output_type} $general_options.combineIonMobilitySpectra $general_options.simAsSpectra $general_options.srmAsSpectra $general_options.acceptZeroLengthSpectra $general_options.ignoreUnknownInstrumentError #if $general_options.scan_summing.do_scan_summing: --filter "scanSumming precursorTol=$general_options.scan_summing.precursorTol scanTimeTol=$general_options.scan_summing.scanTimeTol ionMobilityTol=$general_options.scan_summing.ionMobilityTol" #end if #if $general_options.multi_run_output.do_multi_run_output: #if len($general_options.multi_run_output.run_index_set) > 0 --runIndexSet " #for $index in $general_options.multi_run_output.run_index_set [${index.from},${index.to}] #end for " #end if #else --runIndexSet $general_options.multi_run_output.runIndexSet #end if ## Strip sourceFile location since it is meaningless on HPC systems and causes problems with functional tests --stripLocationFromSourceFiles ## DATA PROCESSING FILTERS (NOTE: FOR VENDOR METHOD TO WORK, PEAK PICKING MUST BE THE FIRST FILTER!) #if $data_processing.peak_picking.pick_peaks --filter "peakPicking $data_processing.peak_picking.pick_peaks_algorithm msLevel=$data_processing.peak_picking.pick_peaks_ms_levels" #end if #if $data_processing.precursor_refinement.use_mzrefinement --filter "mzRefiner $input_ident_name msLevels=$data_processing.precursor_refinement.precursor_refinement_ms_levels thresholdScore=$data_processing.precursor_refinement.thresholdScore thresholdValue=$data_processing.precursor_refinement.thresholdValue thresholdStep=$data_processing.precursor_refinement.thresholdStep maxSteps=$data_processing.precursor_refinement.thresholdMaxSteps assumeHighRes=1" #end if #if str($data_processing.charge_state_calculation.charge_state_calculation_method) == "predictor" --filter "chargeStatePredictor overrideExistingCharge=$data_processing.charge_state_calculation.predictor_overrideExistingCharge minMultipleCharge=$data_processing.charge_state_calculation.minMultipleCharge maxMultipleCharge=$data_processing.charge_state_calculation.maxMultipleCharge singleChargeFractionTIC=$data_processing.charge_state_calculation.singleChargeFractionTIC maxKnownCharge=$data_processing.charge_state_calculation.maxKnownCharge" #else if str($data_processing.charge_state_calculation.charge_state_calculation_method) == "turbocharger" --filter "turbocharger minCharge=$data_processing.charge_state_calculation.minCharge maxCharge=$data_processing.charge_state_calculation.maxCharge precursorsBefore=$data_processing.charge_state_calculation.precursorsBefore precursorsAfter=$data_processing.charge_state_calculation.precursorsAfter halfIsoWidth=$data_processing.charge_state_calculation.halfIsoWidth defaultMinCharge=$data_processing.charge_state_calculation.defaultMinCharge defaultMaxCharge=$data_processing.charge_state_calculation.defaultMaxCharge" #end if #for threshold_entry in $data_processing.thresholds --filter "threshold $threshold_entry.threshold_type $threshold_entry.value $threshold_entry.orientation" #end for #if $data_processing.filter_mz_windows.do_mzwindow_filter --filter "mzWindow [$data_processing.filter_mz_windows.mz_window_from,$data_processing.filter_mz_windows.mz_window_to]" #end if #if $data_processing.etd_filtering.do_etd_filtering --filter "ETDFilter $data_processing.etd_filtering.remove_precursor $data_processing.etd_filtering.remove_charge_reduced $data_processing.etd_filtering.remove_neutral_loss $data_processing.etd_filtering.blanket_removal $data_processing.etd_filtering.matching_tolerance$data_processing.etd_filtering.matching_tolerance_units" #end if #if $data_processing.ms2denoise.denoise --filter "MS2Denoise $data_processing.ms2denoise.num_peaks $data_processing.ms2denoise.window_width $data_processing.ms2denoise.relax" #end if #if str($data_processing.ms2deisotope) == "true" --filter "MS2Deisotope" #end if #if $data_processing.demultiplex.demultiplex_on --filter "demultiplex massError=$data_processing.demultiplex.massError$data_processing.demultiplex.massErrorUnits nnlsMaxIter=$data_processing.demultiplex.nnlsMaxIter nnlsEps=$data_processing.demultiplex.nnlsEps noWeighting=$data_processing.demultiplex.noWeighting demuxBlockExtra=$data_processing.demultiplex.demuxBlockExtra variableFill=$data_processing.demultiplex.variableFill noSumNormalize=$data_processing.demultiplex.noSumNormalize optimization=$data_processing.demultiplex.optimization interpolateRT=$data_processing.demultiplex.interpolateRT minWindowSize=$data_processing.demultiplex.minWindowSize" #end if ## SCAN INCLUSION/EXCLUSION FILTERS #if str($filtering.activation) != "false" --filter "activation $filtering.activation" #end if #if len($filtering.indices) > 0 --filter "index #for $index in $filtering.indices [${index.from},${index.to}] #end for " #end if #if len($filtering.scan_numbers) > 0 --filter "scanNumber #for $scan_number in $filtering.scan_numbers [${scan_number.from},${scan_number.to}] #end for " #end if #if $filtering.strip_it.value --filter "stripIT" #end if #if $filtering.filter_ms_levels.do_ms_level_filter --filter "msLevel [$filtering.filter_ms_levels.ms_level_from, $filtering.filter_ms_levels.ms_level_to]" #end if #if str($filtering.polarity) != "false" --filter "polarity $filtering.polarity" #end if #if str($filtering.analyzer) != "false" --filter "analyzer $filtering.analyzer" #end if ## OUTPUT ENCODING #set $mz_encoding = str($settings.mz_encoding) #set $intensity_encoding = str($settings.intensity_encoding) #if $mz_encoding == $intensity_encoding #if $mz_encoding == "64" --64 #else --32 #end if #else --mz${mz_encoding} --inten${intensity_encoding} #end if #set binary_compression = str($settings.binary_compression) #if $binary_compression == "zlib" --zlib #else if $binary_compression == "numpressLinearPic" --numpressLinear --numpressPic #else if $binary_compression == "numpressLinearSlof" --numpressLinear --numpressSlof #else if $binary_compression == "numpressLinear" --numpressLinear #else if $binary_compression == "numpressPic" --numpressPic #else if $binary_compression == "numpressSlof" --numpressSlof #end if #if $settings.gzip_compression --gzip #end if #if $general_options.multi_run_output.do_multi_run_output == 'false': --outfile '${os.path.splitext($basename)[0]}' #end if && if [ "\$CAN_SUDO" -eq "0" ]; then sudo chown -R \$uid:\$gid './'; fi #if $general_options.multi_run_output.do_multi_run_output == 'false': && mv 'outputs/${os.path.splitext($basename)[0]}.${output_type}' '${output}' #else ## make mzML and mzXML extensions lower case (the Galaxy data type is ) otherwise detetion of the file ## this won't be necessay from Galaxy 21.01 https://github.com/galaxyproject/galaxy/pull/10803 #if $output_type == 'mzML' or $output_type == 'mzXML' && find outputs/ -name "*.$output_type" | xargs -I "FILE" sh -c 'mv FILE outputs/\$(basename FILE .$output_type).#echo str($output_type).lower() ## a newline is needed after `#echo ...` therefore the `;'` on the next line ;' #end if #end if #if $data_processing.precursor_refinement.use_mzrefinement && mv '$output_refinement_name' '$output_refinement'; #end if
Functional tests |
name | inputs | outputs | required files |
Test-1 |
input: small.mzML license_agreement: True output_type: mzML data_processing|peak_picking|pick_peaks_ms_levels: 1- data_processing|peak_picking|pick_peaks_algorithm: cwt data_processing|peak_picking|pick_peaks: true |
name: value |
small.mzML value |
Test-2 |
input: small.RAW license_agreement: True output_type: mzML data_processing|peak_picking|pick_peaks_ms_levels: 1- data_processing|peak_picking|pick_peaks_algorithm: vendor data_processing|peak_picking|pick_peaks: true |
name: value |
small.RAW value |
Test-3 |
input: ThyroglobMRM000003.d.tar license_agreement: True output_type: mzML general_options|combineIonMobilitySpectra: True general_options|scan_summing|do_scan_summing: true |
name: value |
ThyroglobMRM000003.d.tar value |
Test-4 |
input: MassLynxTest.raw.tar license_agreement: True output_type: mzML |
name: value |
MassLynxTest.raw.tar value |
Test-5 |
input: AgilentMassHunterTest.d.tar license_agreement: True output_type: mzXML |
name: value |
AgilentMassHunterTest.d.tar value |
Test-6 |
input: BrukerBafTest.d.tar license_agreement: True output_type: mzML data_processing|peak_picking|pick_peaks_ms_levels: 1- data_processing|peak_picking|pick_peaks_algorithm: vendor data_processing|peak_picking|pick_peaks: true |
name: value |
BrukerBafTest.d.tar value |
Test-7 |
input: SciexTest.wiff.tar license_agreement: True output_type: mzML general_options|multi_run_output|runIndexSet: 0 general_options|multi_run_output|do_multi_run_output: false |
name: value |
SciexTest.wiff.tar value |
Test-8 |
input: SciexTest.wiff.tar license_agreement: True output_type: mzXML filtering|indices_0|from: 0 filtering|indices_0|to: 499 general_options|srmAsSpectra: True general_options|multi_run_output|runIndexSet: 0 general_options|multi_run_output|do_multi_run_output: false |
name: value |
SciexTest.wiff.tar value |
Test-9 |
input: SciexTest.wiff.tar license_agreement: True output_type: mzXML filtering|indices_0|from: 0 filtering|indices_0|to: 499 general_options|srmAsSpectra: True general_options|multi_run_output|runIndexSet: 1 general_options|multi_run_output|do_multi_run_output: false |
name: value |
SciexTest.wiff.tar value |
Test-10 |
input: SciexTest.wiff.tar license_agreement: True output_type: mzML general_options|multi_run_output|run_index_set_0|from: 0 general_options|multi_run_output|run_index_set_0|to: 1 general_options|multi_run_output|do_multi_run_output: true |
SciexTest.wiff.tar |
|
Test-11 |
input: SciexTest.wiff.tar license_agreement: True output_type: mzML general_options|multi_run_output|do_multi_run_output: true |
SciexTest.wiff.tar |
|
Test-12 |
input: small.mzML license_agreement: True output_type: mzML data_processing|peak_picking|pick_peaks_ms_levels: 1 data_processing|peak_picking|pick_peaks_algorithm: cwt data_processing|peak_picking|pick_peaks: true |
name: value |
small.mzML value |
Test-13 |
input: small-peakpicking-cwt-allMS.mzML license_agreement: True output_type: mz5 settings|mz_encoding: 64 settings|intensity_encoding: 64 |
name: value |
small-peakpicking-cwt-allMS.mzML value |
Test-14 |
input: small-peakpicking-cwt-allMS.mzML license_agreement: True output_type: mzXML settings|mz_encoding: 32 settings|intensity_encoding: 32 |
name: value |
small-peakpicking-cwt-allMS.mzML value |
Test-15 |
input: small-peakpicking-cwt-allMS.mzML license_agreement: True output_type: mzML settings|binary_compression: numpressLinearPic |
name: value |
small-peakpicking-cwt-allMS.mzML value |
Test-16 |
input: small-peakpicking-cwt-allMS.mzML license_agreement: True output_type: mzML settings|binary_compression: numpressLinearSlof |
name: value |
small-peakpicking-cwt-allMS.mzML value |
Test-17 |
input: small-peakpicking-cwt-allMS.mzML license_agreement: True output_type: mzML settings|binary_compression: numpressLinear |
name: value |
small-peakpicking-cwt-allMS.mzML value |
Test-18 |
input: small-peakpicking-cwt-allMS.mzML license_agreement: True output_type: mzML settings|binary_compression: numpressPic |
name: value |
small-peakpicking-cwt-allMS.mzML value |
Test-19 |
input: small-peakpicking-cwt-allMS.mzML license_agreement: True output_type: mzML settings|binary_compression: numpressSlof |
name: value |
small-peakpicking-cwt-allMS.mzML value |
Test-20 |
input: Rpal_01.mz5 license_agreement: True output_type: mzML data_processing|precursor_refinement|input_ident: Rpal_01.pepXML data_processing|precursor_refinement|thresholdScore: mvh data_processing|precursor_refinement|thresholdValue: 40- data_processing|precursor_refinement|use_mzrefinement: true settings|binary_compression: numpressLinearPic |
name: value name: value |
Rpal_01.mz5 Rpal_01.pepXML value |
Test-21 |
input: small-peakpicking-cwt-allMS.mzML license_agreement: True output_type: mzML data_processing|charge_state_calculation|predictor_overrideExistingCharge: True data_processing|charge_state_calculation|minMultipleCharge: 2 data_processing|charge_state_calculation|maxMultipleCharge: 5 data_processing|charge_state_calculation|singleChargeFractionTIC: 0.95 data_processing|charge_state_calculation|maxKnownCharge: 8 data_processing|charge_state_calculation|charge_state_calculation_method: predictor settings|binary_compression: numpressLinearPic |
name: value |
small-peakpicking-cwt-allMS.mzML value |
Test-22 |
input: small-peakpicking-cwt-allMS.mzML license_agreement: True output_type: mzML data_processing|charge_state_calculation|minCharge: 1 data_processing|charge_state_calculation|maxCharge: 5 data_processing|charge_state_calculation|precursorsBefore: 1 data_processing|charge_state_calculation|precursorsAfter: 1 data_processing|charge_state_calculation|halfIsoWidth: 1.5 data_processing|charge_state_calculation|defaultMinCharge: 1 data_processing|charge_state_calculation|defaultMaxCharge: 5 data_processing|charge_state_calculation|charge_state_calculation_method: turbocharger settings|binary_compression: numpressLinearPic |
name: value |
small-peakpicking-cwt-allMS.mzML value |
Test-23 |
input: D100930_yeast_SCX10S_rak_ft8E_pc_01.mz5 license_agreement: True output_type: mzML data_processing|etd_filtering|remove_precursor: true data_processing|etd_filtering|remove_charge_reduced: true data_processing|etd_filtering|remove_neutral_loss: false data_processing|etd_filtering|blanket_removal: false data_processing|etd_filtering|matching_tolerance: 50 data_processing|etd_filtering|matching_tolerance_units: PPM data_processing|etd_filtering|do_etd_filtering: true settings|binary_compression: numpressLinearPic |
name: value |
D100930_yeast_SCX10S_rak_ft8E_pc_01.mz5 value |
Test-24 |
input: small-peakpicking-cwt-allMS.mzML license_agreement: True output_type: mzML data_processing|thresholds_0|threshold_type: count data_processing|thresholds_0|value: 100 data_processing|thresholds_0|orientation: most-intense data_processing|thresholds_1|threshold_type: absolute data_processing|thresholds_1|value: 1 data_processing|thresholds_1|orientation: most-intense settings|binary_compression: numpressLinearPic |
name: value |
small-peakpicking-cwt-allMS.mzML value |
Test-25 |
input: small-peakpicking-cwt-allMS.mzML license_agreement: True output_type: mzML data_processing|filter_mz_windows|mz_window_from: 420 data_processing|filter_mz_windows|mz_window_to: 840 data_processing|filter_mz_windows|do_mzwindow_filter: true settings|binary_compression: numpressLinearPic |
name: value |
small-peakpicking-cwt-allMS.mzML value |
Test-26 |
input: small-peakpicking-cwt-allMS.mzML license_agreement: True output_type: mzML data_processing|ms2denoise|num_peaks: 10 data_processing|ms2denoise|window_width: 40 data_processing|ms2denoise|relax: False data_processing|ms2denoise|denoise: true settings|binary_compression: numpressLinearPic |
name: value |
small-peakpicking-cwt-allMS.mzML value |
Test-27 |
input: small-peakpicking-cwt-allMS.mzML license_agreement: True output_type: mzML data_processing|ms2deisotope: True settings|binary_compression: numpressLinearPic |
name: value |
small-peakpicking-cwt-allMS.mzML value |
Test-28 |
input: small-peakpicking-cwt-allMS.mzML license_agreement: True output_type: mzML filtering|activation: CID settings|binary_compression: numpressLinearPic |
name: value |
small-peakpicking-cwt-allMS.mzML value |
Test-29 |
input: small-peakpicking-cwt-allMS.mzML license_agreement: True output_type: mzML filtering|indices_0|from: 2 filtering|indices_0|to: 4 filtering|indices_1|from: 10 filtering|indices_1|to: 10 filtering|indices_2|from: 13 filtering|indices_2|to: 15 settings|binary_compression: numpressLinearPic |
name: value |
small-peakpicking-cwt-allMS.mzML value |
Test-30 |
input: small-peakpicking-cwt-allMS.mzML license_agreement: True output_type: mzML filtering|strip_it: True settings|binary_compression: numpressLinearPic |
name: value |
small-peakpicking-cwt-allMS.mzML value |
Test-31 |
input: small-peakpicking-cwt-allMS.mzML license_agreement: True output_type: mzML filtering|filter_ms_levels|ms_level_from: 2 filtering|filter_ms_levels|ms_level_to: 2 filtering|filter_ms_levels|do_ms_level_filter: true settings|binary_compression: numpressLinearPic |
name: value |
small-peakpicking-cwt-allMS.mzML value |
Test-32 |
input: small-peakpicking-cwt-allMS.mzML license_agreement: True output_type: mzML filtering|polarity: positive settings|binary_compression: numpressLinearPic |
name: value |
small-peakpicking-cwt-allMS.mzML value |
Test-33 |
input: small-peakpicking-cwt-allMS.mzML license_agreement: True output_type: mzML filtering|analyzer: IT settings|binary_compression: numpressLinearPic |
name: value |
small-peakpicking-cwt-allMS.mzML value |
Test-34 |
input: small-peakpicking-cwt-allMS.mzML license_agreement: True output_type: mzML filtering|scan_numbers_0|from: 3 filtering|scan_numbers_0|to: 5 filtering|scan_numbers_1|from: 11 filtering|scan_numbers_1|to: 11 filtering|scan_numbers_2|from: 14 filtering|scan_numbers_2|to: 16 settings|binary_compression: numpressLinearPic |
name: value |
small-peakpicking-cwt-allMS.mzML value |