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view FeatureFinderCentroided.xml @ 4:6ead64a594bd draft default tip
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/openms commit 7a5239910fda9ed90cca286a38855703b40b1b56-dirty
| author | bgruening |
|---|---|
| date | Wed, 27 Jan 2016 10:06:49 -0500 |
| parents | 3d84209d3178 |
| children |
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<?xml version="1.0" encoding="UTF-8"?> <!--This is a configuration file for the integration of a tools into Galaxy (https://galaxyproject.org/). This file was automatically generated using CTD2Galaxy.--> <!--Proposed Tool Section: [Quantitation]--> <tool id="FeatureFinderCentroided" name="FeatureFinderCentroided" version="2.0.0"> <description>Detects two-dimensional features in LC-MS data.</description> <macros> <token name="@EXECUTABLE@">FeatureFinderCentroided</token> <import>macros.xml</import> </macros> <expand macro="references"/> <expand macro="stdio"/> <expand macro="requirements"/> <command>FeatureFinderCentroided #if $param_in: -in $param_in #end if #if $param_out: -out $param_out #end if #if $param_seeds: -seeds $param_seeds #end if #if $param_out_mzq: -out_mzq $param_out_mzq #end if -threads \${GALAXY_SLOTS:-24} #if $param_algorithm_intensity_bins: -algorithm:intensity:bins $param_algorithm_intensity_bins #end if #if $param_algorithm_mass_trace_mz_tolerance: -algorithm:mass_trace:mz_tolerance $param_algorithm_mass_trace_mz_tolerance #end if #if $param_algorithm_mass_trace_min_spectra: -algorithm:mass_trace:min_spectra $param_algorithm_mass_trace_min_spectra #end if #if $param_algorithm_mass_trace_max_missing: -algorithm:mass_trace:max_missing $param_algorithm_mass_trace_max_missing #end if #if $param_algorithm_mass_trace_slope_bound: -algorithm:mass_trace:slope_bound $param_algorithm_mass_trace_slope_bound #end if #if $param_algorithm_isotopic_pattern_charge_low: -algorithm:isotopic_pattern:charge_low $param_algorithm_isotopic_pattern_charge_low #end if #if $param_algorithm_isotopic_pattern_charge_high: -algorithm:isotopic_pattern:charge_high $param_algorithm_isotopic_pattern_charge_high #end if #if $param_algorithm_isotopic_pattern_mz_tolerance: -algorithm:isotopic_pattern:mz_tolerance $param_algorithm_isotopic_pattern_mz_tolerance #end if #if $param_algorithm_seed_min_score: -algorithm:seed:min_score $param_algorithm_seed_min_score #end if #if $param_algorithm_feature_min_score: -algorithm:feature:min_score $param_algorithm_feature_min_score #end if #if $param_algorithm_feature_reported_mz: -algorithm:feature:reported_mz #if " " in str($param_algorithm_feature_reported_mz): "$param_algorithm_feature_reported_mz" #else $param_algorithm_feature_reported_mz #end if #end if #if $param_algorithm_user_seed_rt_tolerance: -algorithm:user-seed:rt_tolerance $param_algorithm_user_seed_rt_tolerance #end if #if $param_algorithm_user_seed_mz_tolerance: -algorithm:user-seed:mz_tolerance $param_algorithm_user_seed_mz_tolerance #end if #if $param_algorithm_user_seed_min_score: -algorithm:user-seed:min_score $param_algorithm_user_seed_min_score #end if #if $adv_opts.adv_opts_selector=='advanced': #if $adv_opts.param_force: -force #end if #if $adv_opts.param_algorithm_debug_pseudo_rt_shift: -algorithm:debug:pseudo_rt_shift $adv_opts.param_algorithm_debug_pseudo_rt_shift #end if #if $adv_opts.param_algorithm_isotopic_pattern_intensity_percentage: -algorithm:isotopic_pattern:intensity_percentage $adv_opts.param_algorithm_isotopic_pattern_intensity_percentage #end if #if $adv_opts.param_algorithm_isotopic_pattern_intensity_percentage_optional: -algorithm:isotopic_pattern:intensity_percentage_optional $adv_opts.param_algorithm_isotopic_pattern_intensity_percentage_optional #end if #if $adv_opts.param_algorithm_isotopic_pattern_optional_fit_improvement: -algorithm:isotopic_pattern:optional_fit_improvement $adv_opts.param_algorithm_isotopic_pattern_optional_fit_improvement #end if #if $adv_opts.param_algorithm_isotopic_pattern_mass_window_width: -algorithm:isotopic_pattern:mass_window_width $adv_opts.param_algorithm_isotopic_pattern_mass_window_width #end if #if $adv_opts.param_algorithm_isotopic_pattern_abundance_12C: -algorithm:isotopic_pattern:abundance_12C $adv_opts.param_algorithm_isotopic_pattern_abundance_12C #end if #if $adv_opts.param_algorithm_isotopic_pattern_abundance_14N: -algorithm:isotopic_pattern:abundance_14N $adv_opts.param_algorithm_isotopic_pattern_abundance_14N #end if #if $adv_opts.param_algorithm_fit_max_iterations: -algorithm:fit:max_iterations $adv_opts.param_algorithm_fit_max_iterations #end if #if $adv_opts.param_algorithm_feature_min_isotope_fit: -algorithm:feature:min_isotope_fit $adv_opts.param_algorithm_feature_min_isotope_fit #end if #if $adv_opts.param_algorithm_feature_min_trace_score: -algorithm:feature:min_trace_score $adv_opts.param_algorithm_feature_min_trace_score #end if #if $adv_opts.param_algorithm_feature_min_rt_span: -algorithm:feature:min_rt_span $adv_opts.param_algorithm_feature_min_rt_span #end if #if $adv_opts.param_algorithm_feature_max_rt_span: -algorithm:feature:max_rt_span $adv_opts.param_algorithm_feature_max_rt_span #end if #if $adv_opts.param_algorithm_feature_rt_shape: -algorithm:feature:rt_shape #if " " in str($adv_opts.param_algorithm_feature_rt_shape): "$adv_opts.param_algorithm_feature_rt_shape" #else $adv_opts.param_algorithm_feature_rt_shape #end if #end if #if $adv_opts.param_algorithm_feature_max_intersection: -algorithm:feature:max_intersection $adv_opts.param_algorithm_feature_max_intersection #end if #end if </command> <inputs> <param format="mzml" help="(-in) " label="input file" name="param_in" optional="False" type="data"/> <param format="xml" help="(-seeds) " label="User specified seed list" name="param_seeds" optional="True" type="data"/> <param help="(-bins) The higher this value, the more local the intensity significance score is. <br>This parameter should be decreased, if the algorithm is used on small regions of a map" label="Number of bins per dimension (RT and m/z)" min="1" name="param_algorithm_intensity_bins" optional="True" type="integer" value="10"/> <param help="(-mz_tolerance) <br>It should be larger than the m/z resolution of the instrument. <br>This value must be smaller than that 1/charge_high!" label="Tolerated m/z deviation of peaks belonging to the same mass trace" min="0.0" name="param_algorithm_mass_trace_mz_tolerance" optional="True" type="float" value="0.03"/> <param help="(-min_spectra) " label="Number of spectra that have to show a similar peak mass in a mass trace" min="1" name="param_algorithm_mass_trace_min_spectra" optional="True" type="integer" value="10"/> <param help="(-max_missing) <br>This parameter should be well below 'min_spectra'!" label="Number of consecutive spectra where a high mass deviation or missing peak is acceptable" min="0" name="param_algorithm_mass_trace_max_missing" optional="True" type="integer" value="1"/> <param help="(-slope_bound) <br>This parameter is important to seperate overlapping elution peaks. <br>It should be increased if feature elution profiles fluctuate a lot" label="The maximum slope of mass trace intensities when extending from the highest peak" min="0.0" name="param_algorithm_mass_trace_slope_bound" optional="True" type="float" value="0.1"/> <param help="(-charge_low) " label="Lowest charge to search fo" min="1" name="param_algorithm_isotopic_pattern_charge_low" optional="True" type="integer" value="1"/> <param help="(-charge_high) " label="Highest charge to search fo" min="1" name="param_algorithm_isotopic_pattern_charge_high" optional="True" type="integer" value="4"/> <param help="(-mz_tolerance) <br>It should be larger than the m/z resolution of the instrument. <br>This value must be smaller than that 1/charge_high!" label="Tolerated m/z deviation from the theoretical isotopic pattern" min="0.0" name="param_algorithm_isotopic_pattern_mz_tolerance" optional="True" type="float" value="0.03"/> <param help="(-min_score) <br>The seed score is the geometric mean of intensity score, mass trace score and isotope pattern score. <br>If your features show a large deviation from the averagene isotope distribution or from an gaussian elution profile, lower this score" label="Minimum seed score a peak has to reach to be used as seed" max="1.0" min="0.0" name="param_algorithm_seed_min_score" optional="True" type="float" value="0.8"/> <param help="(-min_score) <br>The feature score is the geometric mean of the average relative deviation and the correlation between the model and the observed peaks" label="Feature score threshold for a feature to be reported" max="1.0" min="0.0" name="param_algorithm_feature_min_score" optional="True" type="float" value="0.7"/> <param help="(-reported_mz) <br>'maximum' returns the m/z value of the highest mass trace. <br>'average' returns the intensity-weighted average m/z value of all contained peaks. <br>'monoisotopic' returns the monoisotopic m/z value derived from the fitted isotope model" label="The mass type that is reported for features" name="param_algorithm_feature_reported_mz" optional="True" type="select" value="monoisotopic"> <option value="maximum">maximum</option> <option value="average">average</option> <option value="monoisotopic">monoisotopic</option> </param> <param help="(-rt_tolerance) " label="Allowed RT deviation of seeds from the user-specified seed position" min="0.0" name="param_algorithm_user_seed_rt_tolerance" optional="True" type="float" value="5.0"/> <param help="(-mz_tolerance) " label="Allowed m/z deviation of seeds from the user-specified seed position" min="0.0" name="param_algorithm_user_seed_mz_tolerance" optional="True" type="float" value="1.1"/> <param help="(-min_score) The cutoff is typically a bit lower in this case" label="Overwrites 'seed:min_score' for user-specified seeds" max="1.0" min="0.0" name="param_algorithm_user_seed_min_score" optional="True" type="float" value="0.5"/> <expand macro="advanced_options"> <param checked="false" falsevalue="" help="(-force) " label="Overwrite tool specific checks" name="param_force" optional="True" truevalue="-force" type="boolean"/> <param help="(-pseudo_rt_shift) " label="Pseudo RT shift used when" min="1.0" name="param_algorithm_debug_pseudo_rt_shift" optional="True" type="float" value="500.0"/> <param help="(-intensity_percentage) " label="Isotopic peaks that contribute more than this percentage to the overall isotope pattern intensity must be present" max="100.0" min="0.0" name="param_algorithm_isotopic_pattern_intensity_percentage" optional="True" type="float" value="10.0"/> <param help="(-intensity_percentage_optional) " label="Isotopic peaks that contribute more than this percentage to the overall isotope pattern intensity can be missing" max="100.0" min="0.0" name="param_algorithm_isotopic_pattern_intensity_percentage_optional" optional="True" type="float" value="0.1"/> <param help="(-optional_fit_improvement) " label="Minimal percental improvement of isotope fit to allow leaving out an optional peak" max="100.0" min="0.0" name="param_algorithm_isotopic_pattern_optional_fit_improvement" optional="True" type="float" value="2.0"/> <param help="(-mass_window_width) " label="Window width in Dalton for precalculation of estimated isotope distributions" max="200.0" min="1.0" name="param_algorithm_isotopic_pattern_mass_window_width" optional="True" type="float" value="25.0"/> <param help="(-abundance_12C) abundance of the light carbon. Modify if labeled" label="Rel" max="100.0" min="0.0" name="param_algorithm_isotopic_pattern_abundance_12C" optional="True" type="float" value="98.93"/> <param help="(-abundance_14N) abundance of the light nitrogen. Modify if labeled" label="Rel" max="100.0" min="0.0" name="param_algorithm_isotopic_pattern_abundance_14N" optional="True" type="float" value="99.632"/> <param help="(-max_iterations) " label="Maximum number of iterations of the fit" min="1" name="param_algorithm_fit_max_iterations" optional="True" type="integer" value="500"/> <param help="(-min_isotope_fit) " label="Minimum isotope fit of the feature before model fitting" max="1.0" min="0.0" name="param_algorithm_feature_min_isotope_fit" optional="True" type="float" value="0.8"/> <param help="(-min_trace_score) <br>Traces below this threshold are removed after the model fitting. <br>This parameter is important for features that overlap in m/z dimension" label="Trace score threshold" max="1.0" min="0.0" name="param_algorithm_feature_min_trace_score" optional="True" type="float" value="0.5"/> <param help="(-min_rt_span) " label="Minimum RT span in relation to extended area that has to remain after model fitting" max="1.0" min="0.0" name="param_algorithm_feature_min_rt_span" optional="True" type="float" value="0.333"/> <param help="(-max_rt_span) " label="Maximum RT span in relation to extended area that the model is allowed to have" min="0.5" name="param_algorithm_feature_max_rt_span" optional="True" type="float" value="2.5"/> <param help="(-rt_shape) If set to symmetric a gauss shape is used, in case of asymmetric an EGH shape is used" label="Choose model used for RT profile fitting" name="param_algorithm_feature_rt_shape" optional="True" type="select" value="symmetric"> <option value="symmetric">symmetric</option> <option value="asymmetric">asymmetric</option> </param> <param help="(-max_intersection) " label="Maximum allowed intersection of features" max="1.0" min="0.0" name="param_algorithm_feature_max_intersection" optional="True" type="float" value="0.35"/> </expand> </inputs> <outputs> <data format="xml" name="param_out"/> <data format="mzq" name="param_out_mzq"/> </outputs> <help>Detects two-dimensional features in LC-MS data. For more information, visit http://ftp.mi.fu-berlin.de/OpenMS/release-documentation/html/TOPP_FeatureFinderCentroided.html</help> </tool>