Mercurial > repos > galaxyp > msconvert
annotate msconvert_macros.xml @ 0:ab59b1826345 draft
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
author | galaxyp |
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date | Thu, 22 Oct 2015 14:00:58 -0400 |
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children | 987d73278bf9 |
rev | line source |
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0
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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1 <macros> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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2 <xml name="msconvertCommand"> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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3 <command> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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4 <![CDATA[ |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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5 #import re |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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6 #set $output_type_str = str($output_type) |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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7 #set $input_name = $input.display_name |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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8 #set $output_name = $input_name.split(".")[0] + "." + $output_type_str |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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9 ln -s '$input' '${input_name}' && |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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10 |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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11 #if $data_processing.precursor_refinement.use_mzrefinement |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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12 #set $input_ident_name = $data_processing.precursor_refinement.input_ident.display_name |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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13 ln -s '${data_processing.precursor_refinement.input_ident}' '${input_ident_name}' && |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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14 #end if |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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15 |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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16 mkdir outdir && |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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17 msconvert ${input_name} --$output_type_str -o outdir --outfile '$output_name' |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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18 |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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19 ## DATA PROCESSING FILTERS (NOTE: FOR VENDOR METHOD TO WORK, PEAK PICKING MUST BE THE FIRST FILTER!) |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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20 #if $data_processing.peak_picking.pick_peaks |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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21 --filter "peakPicking $data_processing.peak_picking.pick_peaks_algorithm msLevel=$data_processing.peak_picking.pick_peaks_ms_levels" |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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22 #end if |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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23 |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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24 #if $data_processing.precursor_refinement.use_mzrefinement |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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25 --filter "mzRefiner $input_ident_name |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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26 msLevels=$data_processing.precursor_refinement.precursor_refinement_ms_levels |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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27 thresholdScore=$data_processing.precursor_refinement.thresholdScore |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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28 thresholdValue=$data_processing.precursor_refinement.thresholdValue |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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29 thresholdStep=$data_processing.precursor_refinement.thresholdStep |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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30 maxSteps=$data_processing.precursor_refinement.thresholdMaxSteps" |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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31 #end if |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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32 |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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33 #if str($data_processing.charge_state_calculation.charge_state_calculation_method) == "predictor" |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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34 --filter "chargeStatePredictor |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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35 overrideExistingCharge=$data_processing.charge_state_calculation.predictor_overrideExistingCharge |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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36 minMultipleCharge=$data_processing.charge_state_calculation.minMultipleCharge |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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37 maxMultipleCharge=$data_processing.charge_state_calculation.maxMultipleCharge |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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38 singleChargeFractionTIC=$data_processing.charge_state_calculation.singleChargeFractionTIC |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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39 maxKnownCharge=$data_processing.charge_state_calculation.maxKnownCharge" |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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40 #else if str($data_processing.charge_state_calculation.charge_state_calculation_method) == "turbocharger" |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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41 --filter "turbocharger |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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42 minCharge=$data_processing.charge_state_calculation.minCharge |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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43 maxCharge=$data_processing.charge_state_calculation.maxCharge |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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44 precursorsBefore=$data_processing.charge_state_calculation.precursorsBefore |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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45 precursorsAfter=$data_processing.charge_state_calculation.precursorsAfter |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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46 halfIsoWidth=$data_processing.charge_state_calculation.halfIsoWidth |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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47 defaultMinCharge=$data_processing.charge_state_calculation.defaultMinCharge |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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48 defaultMaxCharge=$data_processing.charge_state_calculation.defaultMaxCharge" |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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49 #end if |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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50 |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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51 #for threshold_entry in $data_processing.thresholds |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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52 --filter "threshold $threshold_entry.threshold_type $threshold_entry.value $threshold_entry.orientation" |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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53 #end for |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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54 |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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55 #if $data_processing.filter_mz_windows.do_mzwindow_filter |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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56 --filter "mzWindow [$data_processing.filter_mz_windows.mz_window_from,$data_processing.filter_mz_windows.mz_window_to]" |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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57 #end if |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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58 |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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59 #if $data_processing.etd_filtering.do_etd_filtering |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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60 --filter "ETDFilter $data_processing.etd_filtering.remove_precursor |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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61 $data_processing.etd_filtering.remove_charge_reduced |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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62 $data_processing.etd_filtering.remove_neutral_loss |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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63 $data_processing.etd_filtering.blanket_removal |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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64 $data_processing.etd_filtering.matching_tolerance $data_processing.etd_filtering.matching_tolerance_units" |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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65 #end if |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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66 |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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67 #if $data_processing.ms2denoise.denoise |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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68 --filter "MS2Denoise $data_processing.ms2denoise.num_peaks $data_processing.ms2denoise.window_width $data_processing.ms2denoise.relax" |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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69 #end if |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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70 |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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71 #if str($data_processing.ms2deisotope) == "true" |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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72 --filter "MS2Deisotope" |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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73 #end if |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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74 |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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75 |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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76 ## SCAN INCLUSION/EXCLUSION FILTERS |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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77 #if str($filtering.activation) != "false" |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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78 --filter "activation $filtering.activation" |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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79 #end if |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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80 |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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81 #if len($filtering.indices) > 0 |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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82 --filter "index |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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83 #for $index in $filtering.indices |
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84 [${index.from},${index.to}] |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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changeset
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85 #end for |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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changeset
|
86 " |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
parents:
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changeset
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87 #end if |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
parents:
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changeset
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88 |
ab59b1826345
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89 #if len($filtering.scan_numbers) > 0 |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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90 --filter "scanNumber |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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91 #for $scan_number in $filtering.scan_numbers |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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92 [${scan_number.from},${scan_number.to}] |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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93 #end for |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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changeset
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94 " |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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95 #end if |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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96 |
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97 #if $filtering.strip_it.value |
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98 --filter "stripIT" |
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galaxyp
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99 #end if |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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100 |
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101 #if $filtering.filter_ms_levels.do_ms_level_filter |
ab59b1826345
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102 --filter "msLevel [$filtering.filter_ms_levels.ms_level_from, $filtering.filter_ms_levels.ms_level_to]" |
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103 #end if |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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104 |
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105 #if str($filtering.polarity) != "false" |
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106 --filter "polarity $filtering.polarity" |
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107 #end if |
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108 |
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109 #if str($filtering.analyzer) != "false" |
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110 --filter "analyzer $filtering.analyzer" |
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111 #end if |
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112 |
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113 ## OUTPUT ENCODING |
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114 #set $mz_encoding = str($settings.mz_encoding) |
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115 #set $intensity_encoding = str($settings.intensity_encoding) |
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116 #if $mz_encoding == $intensity_encoding |
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117 #if $mz_encoding == "64" |
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118 --64 |
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119 #else |
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120 --32 |
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121 #end if |
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122 #else |
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123 --mz${mz_encoding} |
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124 --inten${intensity_encoding} |
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125 #end if |
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126 |
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127 #set binary_compression = str($settings.binary_compression) |
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128 #if $binary_compression == "zlib" |
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129 --zlib |
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130 #else if $binary_compression == "numpressLinearPic" |
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131 --numpressLinear --numpressPic |
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132 #else if $binary_compression == "numpressLinearSlof" |
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133 --numpressLinear --numpressSlof |
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134 #else if $binary_compression == "numpressLinear" |
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135 --numpressLinear |
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136 #else if $binary_compression == "numpressPic" |
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137 --numpressPic |
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138 #else if $binary_compression == "numpressSlof" |
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139 --numpressSlof |
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140 #end if |
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141 |
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142 #if $settings.gzip_compression |
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143 --gzip |
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144 #end if |
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145 |
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146 && |
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147 |
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148 #if $data_processing.precursor_refinement.use_mzrefinement |
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149 mv '${input.name.rsplit('.',1)[0]}.mzRefinement.tsv' output.refinement && |
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150 #end if |
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151 |
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152 mv 'outdir/$output_name' output && |
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153 rmdir outdir |
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154 ]]> |
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155 </command> |
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156 </xml> |
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157 |
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158 <xml name="msconvertInputParameters"> |
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159 <param name="output_type" type="select" label="Output Type"> |
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160 <option value="mz5" selected="true">mz5</option> |
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161 <option value="mzML">mzML</option> |
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162 <option value="mzXML">mzXML</option> |
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163 <option value="mgf">mgf</option> |
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164 <option value="ms2">ms2</option> |
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165 </param> |
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166 |
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167 <section name="data_processing" title="Data Processing Filters"> |
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168 |
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169 <conditional name="peak_picking"> |
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170 <param type="boolean" name="pick_peaks" label="Apply peak picking?" truevalue="true" falsevalue="false" /> |
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171 <when value="false" /> |
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172 <when value="true"> |
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173 <param name="pick_peaks_ms_levels" type="select" label="Peak Peaking - Apply to MS Levels"> |
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174 <option value="1">MS1 Only (1)</option> |
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175 <option value="2">MS2 Only (2)</option> |
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176 <option value="2-">MS2 and on (2-)</option> |
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177 <option value="1-" selected="true">All Levels (1-)</option> |
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178 </param> |
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179 <param type="select" name="pick_peaks_algorithm" label="Peak Picking - Algorithm" help="The vendor method only works on Agilent, Bruker, Sciex, Thermo data, and only on Windows (although some vendors work on Wine)"> |
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180 <option value="vendor" selected="true">Prefer vendor algorithm, fallback to local-maximum</option> |
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181 <option value="cwt">CantWaiT - continuous wavelet transform</option> |
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182 </param> |
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183 </when> |
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184 </conditional> |
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185 |
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186 <conditional name="precursor_refinement" title="MZRefinery Precursor Refinement" expanded="true"> |
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187 <param type="boolean" name="use_mzrefinement" label="Apply m/z refinement with identification data?" truevalue="true" falsevalue="false" checked="False" /> |
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188 <when value="false"></when> |
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189 <when value="true"> |
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190 <param name="input_ident" type="data" format="pepxml,mzid" label="MZRefinery - Input identification data" /> |
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191 <param name="thresholdScore" type="text" value="mvh" label="MZRefinery - Threshold Score Name" help="E.g. 'mvh' for MyriMatch, 'xcorr' for Sequest, 'specevalue' for MS-GF+" /> |
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192 <param name="thresholdValue" type="text" value="50-" label="MZRefinery - Threshold Score Value" help="MZRefinery uses peptide-spectrum-matches with scores from this range to build its model. '100-' means score equal to or greater than 100. '-1e-10' means less than or equal to 1e-10." /> |
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193 <param name="thresholdStep" type="float" value="0" label="MZRefinery - Threshold Score Step" help="If there are not enough quality hits at the given score threshold value, the threshold can be increased by this step (until maxSteps is reached)." /> |
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194 <param name="thresholdMaxSteps" type="integer" value="0" label="MZRefinery - At most, how many steps to widen the threshold?" /> |
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195 <param name="precursor_refinement_ms_levels" type="select" label="MZRefinery - Apply to MS Levels"> |
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196 <option value="1">MS1 Only (1)</option> |
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197 <option value="2">MS2 Only (2)</option> |
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198 <option value="2-">MS2 and on (2-)</option> |
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199 <option value="1-" selected="true">All Levels (1-)</option> |
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200 </param> |
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201 </when> |
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202 </conditional> |
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203 |
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204 <conditional name="charge_state_calculation"> |
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205 <param name="charge_state_calculation_method" type="select" label="(Re-)calculate charge states?"> |
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206 <option value="false">no</option> |
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207 <option value="predictor">Based on how much intensity is above vs. below the precursor m/z in the MS/MS scan</option> |
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208 <option value="turbocharger">Based on isotopic distribution of the precursor in nearby survey scans</option> |
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209 </param> |
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210 <when value="false" /> |
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211 <when value="predictor"> |
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212 <param name="predictor_overrideExistingCharge" type="boolean" label="Always override existing charge?" value="false" /> |
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213 <param name="minMultipleCharge" type="integer" label="Minimum multiple charge state" value="2" /> |
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214 <param name="maxMultipleCharge" type="integer" label="Maximum multiple charge state" value="3" /> |
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215 <param name="singleChargeFractionTIC" type="float" label="Fraction of intensity below the precursor to be considered singly charged" max="1" min="0" value="0.9" /> |
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216 <param name="maxKnownCharge" type="integer" label="Maximum charge allowed for "known" charges" help="This is applied even when not overriding existing charges (i.e. it overrides only obviously bogus charge states)" value="0" /> |
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217 </when> |
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218 <when value="turbocharger"> |
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219 <param name="minCharge" type="integer" label="Minimum possible charge state" value="1" min="1" help="Charge states lower than this will not be considered." /> |
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220 <param name="maxCharge" type="integer" label="Maximum possible charge state" value="8" min="2" help="Charge states greater than this will not be considered." /> |
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221 <param name="precursorsBefore" type="integer" label="Number of preceding survey scans to check for precursor isotopes" value="2" min="1" /> |
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222 <param name="precursorsAfter" type="integer" label="Number of succeeding survey scans to check for precursor isotopes" value="0" min="0" /> |
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223 <param name="halfIsoWidth" type="float" label="Half-width of isolation window" min="0.0001" value="1.25" /> |
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224 <param name="defaultMinCharge" type="integer" label="Minimum possible charge state to apply if no isotope is found" value="0" /> |
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225 <param name="defaultMaxCharge" type="integer" label="Maximum possible charge state to apply if no isotope is found" value="0" /> |
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226 </when> |
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227 </conditional> |
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228 |
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229 <repeat name="thresholds" title="Filter by Threshold"> |
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230 <param type="select" label="Specify threshold on" name="threshold_type" help=""> |
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231 <option value="count">Peak count</option> |
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232 <option value="count-after-ties">Peak count (after ties)</option> |
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233 <option value="absolute">Peak absolute intensity</option> |
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234 <option value="bpi-relative">Fraction of base peak intensity</option> |
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235 <option value="tic-relative">Fraction of total ion current</option> |
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236 <option value="tic-fraction">Aggregate fraction of total ion current</option> |
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237 </param> |
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238 <param type="float" name="value" label="Threshold" value="1" help="For count methods, this is the number of peaks to keep. For the absolute method, this is the raw intensity above/below which peak will be accepted. For the "Aggregated fraction" method, peaks are accepted until this fraction of the TIC is accounted for." /> |
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239 <param type="select" label="Keep" name="orientation"> |
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240 <option value="most-intense">Most intense peaks</option> |
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241 <option value="least-intense">Least intense peaks</option> |
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242 </param> |
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243 </repeat> |
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244 |
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245 <conditional name="filter_mz_windows"> |
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246 <param name="do_mzwindow_filter" type="boolean" truevalue="true" falsevalue="false" label="Filter m/z Window" help="" /> |
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247 <when value="false" /> |
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248 <when value="true"> |
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249 <param name="mz_window_from" type="float" label="Filter m/z From" value="0.0" optional="false" /> |
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250 <param name="mz_window_to" type="float" label="Filter m/z To" value="0.0" optional="true" /> |
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251 </when> |
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252 </conditional> |
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253 |
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254 <conditional name="etd_filtering"> |
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255 <param type="boolean" name="do_etd_filtering" label="Filter out ETD precursor peaks?" truevalue="true" falsevalue="false" /> |
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256 <when value="false" /> |
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257 <when value="true"> |
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258 <param name="remove_precursor" type="select" label="ETD Remove Unreacted Precursor"> |
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259 <option value="true" selected="true">yes</option> |
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260 <option value="false">no</option> |
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261 </param> |
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262 <param name="remove_charge_reduced" type="select" label="ETD Remove Charge Reduced Precursors"> |
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263 <option value="true" selected="true">yes</option> |
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264 <option value="false">no</option> |
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265 </param> |
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266 <param name="remove_neutral_loss" type="select" label="ETD Remove Neutral Losses" help="Remove neutral loss species from nominal and charge reduced precursors"> |
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267 <option value="true" selected="true">yes</option> |
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268 <option value="false">no</option> |
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269 </param> |
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270 <param name="blanket_removal" type="select" label="ETD Blanket Removal of Neutral Losses" help="Remove neutral losses in a charge-scaled 60 Da swath (rather than only around known loss species)"> |
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271 <option value="true" selected="true">yes</option> |
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272 <option value="false">no</option> |
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273 </param> |
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274 <param name="matching_tolerance" type="float" label="ETD Matching Tolerance" value="3.1" /> |
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275 <param name="matching_tolerance_units" type="select" label="Units for ETD Matching Tolerance"> |
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276 <option value="MZ" selected="true">mz</option> |
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277 <option value="PPM">ppm</option> |
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278 </param> |
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279 </when> |
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280 </conditional> |
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281 |
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282 <conditional name="ms2denoise"> |
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283 <param name="denoise" type="boolean" label="De-noise MS2 with moving window filter" /> |
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284 <when value="true"> |
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285 <param name="num_peaks" label="De-noise: Number of peaks in window" value="6" type="integer" /> |
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286 <param name="window_width" type="float" label="De-noise: Window width (Daltons)" value="30" /> |
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287 <param name="relax" label="De-noise: Multicharge fragment relaxation" checked="true" type="boolean" truevalue="true" falsevalue="false" /> |
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288 </when> |
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289 <when value="false" /> |
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290 </conditional> |
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291 |
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292 <param name="ms2deisotope" type="boolean" label="Deisotope MS2 using Markey method" help="" truevalue="true" falsevalue="false" /> |
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293 |
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294 </section> |
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295 |
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296 |
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297 <section name="filtering" title="Scan Inclusion/Exclusion Filters"> |
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298 |
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299 <param name="activation" type="select" label="Filter by Activation"> |
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300 <option value="false" selected="true">no</option> |
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301 <option value="ETD">ETD</option> |
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302 <option value="CID">CID</option> |
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303 <option value="SA">SA</option> |
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304 <option value="HCD">HCD</option> |
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305 <option>BIRD</option> |
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306 <option>ECD</option> |
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307 <option>IRMPD</option> |
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308 <option>PD</option> |
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309 <option>PSD</option> |
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310 <option>PQD</option> |
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311 <option>SID</option> |
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312 <option>SORI</option> |
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313 </param> |
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314 |
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315 <repeat name="indices" title="Filter Scan Indices"> |
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316 <param name="from" type="integer" label="Filter Scan Index From" value="0" optional="false" /> |
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317 <param name="to" type="integer" label="Filter Scan Index To" value="0" optional="true" /> |
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318 </repeat> |
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319 |
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320 <repeat name="scan_numbers" title="Filter Scan Numbers"> |
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321 <param name="from" type="integer" label="Filter Scan Number From" value="0" optional="false" /> |
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322 <param name="to" type="integer" label="Filter Scan Number To" value="0" optional="true" /> |
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323 </repeat> |
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324 |
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325 <param type="boolean" name="strip_it" label="Strip Ion Trap MS1 Scans" /> |
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326 |
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327 <conditional name="filter_ms_levels"> |
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328 <param name="do_ms_level_filter" type="boolean" label="Filter MS Levels" /> |
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329 <when value="false" /> |
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330 <when value="true"> |
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331 <param name="ms_level_from" type="integer" label="Filter MS Level From" value="0" optional="false" /> |
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332 <param name="ms_level_to" type="integer" label="Filter MS Level To" value="0" optional="true" /> |
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333 </when> |
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334 </conditional> |
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335 |
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336 <param name="polarity" type="select" label="Filter by Polarity"> |
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337 <option value="false" selected="true">no</option> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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338 <option value="positive">positive</option> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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339 <option value="negative">negative</option> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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340 </param> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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341 |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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342 <param name="analyzer" type="select" label="Filter by Analyzer"> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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343 <option value="false" selected="true">no</option> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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344 <option value="quad">Quadrupole</option> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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345 <option value="orbi">Orbitrap</option> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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346 <option value="FT">Fourier-transform</option> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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347 <option value="IT">Ion trap</option> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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348 <option value="TOF">Time of flight</option> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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349 </param> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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350 </section> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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351 |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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352 |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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353 <section name="settings" title="Output Encoding Settings"> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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354 <param type="select" name="mz_encoding" label="m/z Encoding Precision"> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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355 <option value="64" selected="true">64</option> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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356 <option value="32">32</option> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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357 </param> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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358 <param type="select" name="intensity_encoding" label="Intensity Encoding Precision"> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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359 <option value="64">64</option> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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360 <option value="32" selected="true">32</option> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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361 </param> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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362 <param type="select" name="binary_compression" label="Binary data compression"> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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363 <option value="false">None</option> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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364 <option value="zlib" selected="true">zlib</option> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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365 <option value="numpressLinearPic">numpressLinear/numpressPic</option> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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366 <option value="numpressLinearSlof">numpressLinear/numpressSlof</option> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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367 <option value="numpressLinear">numpressLinear only</option> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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368 <option value="numpressPic">numpressPic only</option> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
galaxyp
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369 <option value="numpressSlof">numpressSlof only</option> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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370 </param> |
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371 <param type="boolean" name="gzip_compression" label="Compress output file with gzip" truevalue="true" falsevalue="false" /> |
ab59b1826345
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372 </section> |
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373 </xml> |
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374 |
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375 <xml name="msconvertOutput"> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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376 <outputs> |
ab59b1826345
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377 <data format="mzml" name="output" from_work_dir="output" label="${input.name.rsplit('.',1)[0]}.${output_type}" > |
ab59b1826345
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378 <change_format> |
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379 <when input="output_type" value="mz5" format="mz5" /> |
ab59b1826345
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380 <when input="output_type" value="mzXML" format="mzxml" /> |
ab59b1826345
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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381 <when input="output_type" value="ms2" format="ms2" /> |
ab59b1826345
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382 <when input="output_type" value="mgf" format="mgf" /> |
ab59b1826345
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383 </change_format> |
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384 </data> |
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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tools/msconvert commit 815179cfd9754d3859239258fa30c331d5daaa41-dirty
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385 <data format="csv" name="output.refinement" from_work_dir="output.refinement" label="${input.name.rsplit('.',1)[0]}.mzRefinement.tsv"> |
ab59b1826345
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386 |
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387 </data> |
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388 </outputs> |
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389 </xml> |
ab59b1826345
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390 </macros> |