Mercurial > repos > bgruening > openms
diff 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 |
line wrap: on
line diff
--- a/FeatureFinderCentroided.xml Mon Oct 13 10:18:22 2014 -0400 +++ b/FeatureFinderCentroided.xml Wed Jan 27 10:06:49 2016 -0500 @@ -1,102 +1,178 @@ -<?xml version='1.0' encoding='UTF-8'?> -<tool id="FeatureFinderCentroided" name="FeatureFinderCentroided" version="1.12.0"> - <description>Detects two-dimensional features in LC-MS data.</description> - <macros> - <token name="@EXECUTABLE@">FeatureFinderCentroided</token> - <import>macros.xml</import> - </macros> - <expand macro="stdio"/> - <expand macro="requirements"/> - <command>FeatureFinderCentroided +<?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 --in ${param_in} --out ${param_out} --seeds ${param_seeds} --threads \${GALAXY_SLOTS:-24} --algorithm:intensity:bins ${param_bins} --algorithm:mass_trace:mz_tolerance ${param_mz_tolerance} --algorithm:mass_trace:min_spectra ${param_min_spectra} --algorithm:mass_trace:max_missing ${param_max_missing} --algorithm:mass_trace:slope_bound ${param_slope_bound} --algorithm:isotopic_pattern:charge_low ${param_charge_low} --algorithm:isotopic_pattern:charge_high ${param_charge_high} --algorithm:isotopic_pattern:mz_tolerance ${param_mz_tolerance} --algorithm:seed:min_score ${param_min_score} --algorithm:feature:min_score ${param_min_score} --algorithm:feature:reported_mz ${param_reported_mz} --algorithm:user-seed:rt_tolerance ${param_rt_tolerance} --algorithm:user-seed:mz_tolerance ${param_mz_tolerance} --algorithm:user-seed:min_score ${param_min_score} +#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': - -out_mzq ${adv_opts.param_out_mzq} - -algorithm:debug:pseudo_rt_shift ${adv_opts.param_pseudo_rt_shift} - -algorithm:isotopic_pattern:intensity_percentage ${adv_opts.param_intensity_percentage} - -algorithm:isotopic_pattern:intensity_percentage_optional ${adv_opts.param_intensity_percentage_optional} - -algorithm:isotopic_pattern:optional_fit_improvement ${adv_opts.param_optional_fit_improvement} - -algorithm:isotopic_pattern:mass_window_width ${adv_opts.param_mass_window_width} - -algorithm:isotopic_pattern:abundance_12C ${adv_opts.param_abundance_12C} - -algorithm:isotopic_pattern:abundance_14N ${adv_opts.param_abundance_14N} - -algorithm:fit:max_iterations ${adv_opts.param_max_iterations} - -algorithm:feature:min_isotope_fit ${adv_opts.param_min_isotope_fit} - -algorithm:feature:min_trace_score ${adv_opts.param_min_trace_score} - -algorithm:feature:min_rt_span ${adv_opts.param_min_rt_span} - -algorithm:feature:max_rt_span ${adv_opts.param_max_rt_span} - -algorithm:feature:rt_shape ${adv_opts.param_rt_shape} - -algorithm:feature:max_intersection ${adv_opts.param_max_intersection} + #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 name="param_in" type="data" format="mzML" optional="False" label="input file" help="(-in)"/> - <param name="param_seeds" type="data" format="featureXML" optional="True" label="User specified seed list" help="(-seeds)"/> - <param name="param_bins" type="integer" min="1" optional="True" value="10" label="Number of bins per dimension (RT and m/z). 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." help="(-bins)"/> - <param name="param_mz_tolerance" type="float" min="0.0" optional="True" value="0.03" label="Tolerated m/z deviation of peaks belonging to the same mass trace.#br#It should be larger than the m/z resolution of the instrument.#br#This value must be smaller than that 1/charge_high!" help="(-mz_tolerance)"/> - <param name="param_min_spectra" type="integer" min="1" optional="True" value="10" label="Number of spectra that have to show a similar peak mass in a mass trace." help="(-min_spectra)"/> - <param name="param_max_missing" type="integer" min="0" optional="True" value="1" label="Number of consecutive spectra where a high mass deviation or missing peak is acceptable.#br#This parameter should be well below 'min_spectra'!" help="(-max_missing)"/> - <param name="param_slope_bound" type="float" min="0.0" optional="True" value="0.1" label="The maximum slope of mass trace intensities when extending from the highest peak.#br#This parameter is important to seperate overlapping elution peaks.#br#It should be increased if feature elution profiles fluctuate a lot." help="(-slope_bound)"/> - <param name="param_charge_low" type="integer" min="1" optional="True" value="1" label="Lowest charge to search for." help="(-charge_low)"/> - <param name="param_charge_high" type="integer" min="1" optional="True" value="4" label="Highest charge to search for." help="(-charge_high)"/> - <param name="param_mz_tolerance" type="float" min="0.0" optional="True" value="0.03" label="Tolerated m/z deviation from the theoretical isotopic pattern.#br#It should be larger than the m/z resolution of the instrument.#br#This value must be smaller than that 1/charge_high!" help="(-mz_tolerance)"/> - <param name="param_min_score" type="float" min="0.0" max="1.0" optional="True" value="0.8" label="Minimum seed score a peak has to reach to be used as seed.#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." help="(-min_score)"/> - <param name="param_min_score" type="float" min="0.0" max="1.0" optional="True" value="0.7" label="Feature score threshold for a feature to be reported.#br#The feature score is the geometric mean of the average relative deviation and the correlation between the model and the observed peaks." help="(-min_score)"/> - <param name="param_reported_mz" type="select" optional="True" value="monoisotopic" label="The mass type that is reported for features.#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." help="(-reported_mz)"> - <option value="maximum">maximum</option> - <option value="average">average</option> - <option value="monoisotopic">monoisotopic</option> - </param> - <param name="param_rt_tolerance" type="float" min="0.0" optional="True" value="5.0" label="Allowed RT deviation of seeds from the user-specified seed position." help="(-rt_tolerance)"/> - <param name="param_mz_tolerance" type="float" min="0.0" optional="True" value="1.1" label="Allowed m/z deviation of seeds from the user-specified seed position." help="(-mz_tolerance)"/> - <param name="param_min_score" type="float" min="0.0" max="1.0" optional="True" value="0.5" label="Overwrites 'seed:min_score' for user-specified seeds. The cutoff is typically a bit lower in this case." help="(-min_score)"/> - <expand macro="advanced_options"> - <param name="param_pseudo_rt_shift" type="float" min="1.0" optional="True" value="500.0" label="Pseudo RT shift used when ." help="(-pseudo_rt_shift)"/> - <param name="param_intensity_percentage" type="float" min="0.0" max="100.0" optional="True" value="10.0" label="Isotopic peaks that contribute more than this percentage to the overall isotope pattern intensity must be present." help="(-intensity_percentage)"/> - <param name="param_intensity_percentage_optional" type="float" min="0.0" max="100.0" optional="True" value="0.1" label="Isotopic peaks that contribute more than this percentage to the overall isotope pattern intensity can be missing." help="(-intensity_percentage_optional)"/> - <param name="param_optional_fit_improvement" type="float" min="0.0" max="100.0" optional="True" value="2.0" label="Minimal percental improvement of isotope fit to allow leaving out an optional peak." help="(-optional_fit_improvement)"/> - <param name="param_mass_window_width" type="float" min="1.0" max="200.0" optional="True" value="25.0" label="Window width in Dalton for precalculation of estimated isotope distributions." help="(-mass_window_width)"/> - <param name="param_abundance_12C" type="float" min="0.0" max="100.0" optional="True" value="98.93" label="Rel. abundance of the light carbon. Modify if labeled." help="(-abundance_12C)"/> - <param name="param_abundance_14N" type="float" min="0.0" max="100.0" optional="True" value="99.632" label="Rel. abundance of the light nitrogen. Modify if labeled." help="(-abundance_14N)"/> - <param name="param_max_iterations" type="integer" min="1" optional="True" value="500" label="Maximum number of iterations of the fit." help="(-max_iterations)"/> - <param name="param_min_isotope_fit" type="float" min="0.0" max="1.0" optional="True" value="0.8" label="Minimum isotope fit of the feature before model fitting." help="(-min_isotope_fit)"/> - <param name="param_min_trace_score" type="float" min="0.0" max="1.0" optional="True" value="0.5" label="Trace score threshold.#br#Traces below this threshold are removed after the model fitting.#br#This parameter is important for features that overlap in m/z dimension." help="(-min_trace_score)"/> - <param name="param_min_rt_span" type="float" min="0.0" max="1.0" optional="True" value="0.333" label="Minimum RT span in relation to extended area that has to remain after model fitting." help="(-min_rt_span)"/> - <param name="param_max_rt_span" type="float" min="0.5" optional="True" value="2.5" label="Maximum RT span in relation to extended area that the model is allowed to have." help="(-max_rt_span)"/> - <param name="param_rt_shape" type="select" optional="True" value="symmetric" label="Choose model used for RT profile fitting. If set to symmetric a gauss shape is used, in case of asymmetric an EGH shape is used." help="(-rt_shape)"> - <option value="symmetric">symmetric</option> - <option value="asymmetric">asymmetric</option> + <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 name="param_max_intersection" type="float" min="0.0" max="1.0" optional="True" value="0.35" label="Maximum allowed intersection of features." help="(-max_intersection)"/> - </expand> - </inputs> - <outputs> - <data name="param_out" label="output file" format="featureXML"/> - <data name="param_out_mzq" label="Optional output file of MzQuantML." format="data"/> - </outputs> - <help>**What it does** - -Detects two-dimensional features in LC-MS data. + <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 - -@REFERENCES@ -</help> -</tool> +For more information, visit http://ftp.mi.fu-berlin.de/OpenMS/release-documentation/html/TOPP_FeatureFinderCentroided.html</help> + </tool>
