Mercurial > repos > bgruening > openms
comparison 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 |
comparison
equal
deleted
inserted
replaced
| 3:ec62782f6c68 | 4:6ead64a594bd |
|---|---|
| 1 <?xml version='1.0' encoding='UTF-8'?> | 1 <?xml version="1.0" encoding="UTF-8"?> |
| 2 <tool id="FeatureFinderCentroided" name="FeatureFinderCentroided" version="1.12.0"> | 2 <!--This is a configuration file for the integration of a tools into Galaxy (https://galaxyproject.org/). This file was automatically generated using CTD2Galaxy.--> |
| 3 <description>Detects two-dimensional features in LC-MS data.</description> | 3 <!--Proposed Tool Section: [Quantitation]--> |
| 4 <macros> | 4 <tool id="FeatureFinderCentroided" name="FeatureFinderCentroided" version="2.0.0"> |
| 5 <token name="@EXECUTABLE@">FeatureFinderCentroided</token> | 5 <description>Detects two-dimensional features in LC-MS data.</description> |
| 6 <import>macros.xml</import> | 6 <macros> |
| 7 </macros> | 7 <token name="@EXECUTABLE@">FeatureFinderCentroided</token> |
| 8 <expand macro="stdio"/> | 8 <import>macros.xml</import> |
| 9 <expand macro="requirements"/> | 9 </macros> |
| 10 <command>FeatureFinderCentroided | 10 <expand macro="references"/> |
| 11 <expand macro="stdio"/> | |
| 12 <expand macro="requirements"/> | |
| 13 <command>FeatureFinderCentroided | |
| 11 | 14 |
| 12 -in ${param_in} | 15 #if $param_in: |
| 13 -out ${param_out} | 16 -in $param_in |
| 14 -seeds ${param_seeds} | 17 #end if |
| 15 -threads \${GALAXY_SLOTS:-24} | 18 #if $param_out: |
| 16 -algorithm:intensity:bins ${param_bins} | 19 -out $param_out |
| 17 -algorithm:mass_trace:mz_tolerance ${param_mz_tolerance} | 20 #end if |
| 18 -algorithm:mass_trace:min_spectra ${param_min_spectra} | 21 #if $param_seeds: |
| 19 -algorithm:mass_trace:max_missing ${param_max_missing} | 22 -seeds $param_seeds |
| 20 -algorithm:mass_trace:slope_bound ${param_slope_bound} | 23 #end if |
| 21 -algorithm:isotopic_pattern:charge_low ${param_charge_low} | 24 #if $param_out_mzq: |
| 22 -algorithm:isotopic_pattern:charge_high ${param_charge_high} | 25 -out_mzq $param_out_mzq |
| 23 -algorithm:isotopic_pattern:mz_tolerance ${param_mz_tolerance} | 26 #end if |
| 24 -algorithm:seed:min_score ${param_min_score} | 27 -threads \${GALAXY_SLOTS:-24} |
| 25 -algorithm:feature:min_score ${param_min_score} | 28 #if $param_algorithm_intensity_bins: |
| 26 -algorithm:feature:reported_mz ${param_reported_mz} | 29 -algorithm:intensity:bins $param_algorithm_intensity_bins |
| 27 -algorithm:user-seed:rt_tolerance ${param_rt_tolerance} | 30 #end if |
| 28 -algorithm:user-seed:mz_tolerance ${param_mz_tolerance} | 31 #if $param_algorithm_mass_trace_mz_tolerance: |
| 29 -algorithm:user-seed:min_score ${param_min_score} | 32 -algorithm:mass_trace:mz_tolerance $param_algorithm_mass_trace_mz_tolerance |
| 33 #end if | |
| 34 #if $param_algorithm_mass_trace_min_spectra: | |
| 35 -algorithm:mass_trace:min_spectra $param_algorithm_mass_trace_min_spectra | |
| 36 #end if | |
| 37 #if $param_algorithm_mass_trace_max_missing: | |
| 38 -algorithm:mass_trace:max_missing $param_algorithm_mass_trace_max_missing | |
| 39 #end if | |
| 40 #if $param_algorithm_mass_trace_slope_bound: | |
| 41 -algorithm:mass_trace:slope_bound $param_algorithm_mass_trace_slope_bound | |
| 42 #end if | |
| 43 #if $param_algorithm_isotopic_pattern_charge_low: | |
| 44 -algorithm:isotopic_pattern:charge_low $param_algorithm_isotopic_pattern_charge_low | |
| 45 #end if | |
| 46 #if $param_algorithm_isotopic_pattern_charge_high: | |
| 47 -algorithm:isotopic_pattern:charge_high $param_algorithm_isotopic_pattern_charge_high | |
| 48 #end if | |
| 49 #if $param_algorithm_isotopic_pattern_mz_tolerance: | |
| 50 -algorithm:isotopic_pattern:mz_tolerance $param_algorithm_isotopic_pattern_mz_tolerance | |
| 51 #end if | |
| 52 #if $param_algorithm_seed_min_score: | |
| 53 -algorithm:seed:min_score $param_algorithm_seed_min_score | |
| 54 #end if | |
| 55 #if $param_algorithm_feature_min_score: | |
| 56 -algorithm:feature:min_score $param_algorithm_feature_min_score | |
| 57 #end if | |
| 58 #if $param_algorithm_feature_reported_mz: | |
| 59 -algorithm:feature:reported_mz | |
| 60 #if " " in str($param_algorithm_feature_reported_mz): | |
| 61 "$param_algorithm_feature_reported_mz" | |
| 62 #else | |
| 63 $param_algorithm_feature_reported_mz | |
| 64 #end if | |
| 65 #end if | |
| 66 #if $param_algorithm_user_seed_rt_tolerance: | |
| 67 -algorithm:user-seed:rt_tolerance $param_algorithm_user_seed_rt_tolerance | |
| 68 #end if | |
| 69 #if $param_algorithm_user_seed_mz_tolerance: | |
| 70 -algorithm:user-seed:mz_tolerance $param_algorithm_user_seed_mz_tolerance | |
| 71 #end if | |
| 72 #if $param_algorithm_user_seed_min_score: | |
| 73 -algorithm:user-seed:min_score $param_algorithm_user_seed_min_score | |
| 74 #end if | |
| 30 #if $adv_opts.adv_opts_selector=='advanced': | 75 #if $adv_opts.adv_opts_selector=='advanced': |
| 31 -out_mzq ${adv_opts.param_out_mzq} | 76 #if $adv_opts.param_force: |
| 32 -algorithm:debug:pseudo_rt_shift ${adv_opts.param_pseudo_rt_shift} | 77 -force |
| 33 -algorithm:isotopic_pattern:intensity_percentage ${adv_opts.param_intensity_percentage} | 78 #end if |
| 34 -algorithm:isotopic_pattern:intensity_percentage_optional ${adv_opts.param_intensity_percentage_optional} | 79 #if $adv_opts.param_algorithm_debug_pseudo_rt_shift: |
| 35 -algorithm:isotopic_pattern:optional_fit_improvement ${adv_opts.param_optional_fit_improvement} | 80 -algorithm:debug:pseudo_rt_shift $adv_opts.param_algorithm_debug_pseudo_rt_shift |
| 36 -algorithm:isotopic_pattern:mass_window_width ${adv_opts.param_mass_window_width} | 81 #end if |
| 37 -algorithm:isotopic_pattern:abundance_12C ${adv_opts.param_abundance_12C} | 82 #if $adv_opts.param_algorithm_isotopic_pattern_intensity_percentage: |
| 38 -algorithm:isotopic_pattern:abundance_14N ${adv_opts.param_abundance_14N} | 83 -algorithm:isotopic_pattern:intensity_percentage $adv_opts.param_algorithm_isotopic_pattern_intensity_percentage |
| 39 -algorithm:fit:max_iterations ${adv_opts.param_max_iterations} | 84 #end if |
| 40 -algorithm:feature:min_isotope_fit ${adv_opts.param_min_isotope_fit} | 85 #if $adv_opts.param_algorithm_isotopic_pattern_intensity_percentage_optional: |
| 41 -algorithm:feature:min_trace_score ${adv_opts.param_min_trace_score} | 86 -algorithm:isotopic_pattern:intensity_percentage_optional $adv_opts.param_algorithm_isotopic_pattern_intensity_percentage_optional |
| 42 -algorithm:feature:min_rt_span ${adv_opts.param_min_rt_span} | 87 #end if |
| 43 -algorithm:feature:max_rt_span ${adv_opts.param_max_rt_span} | 88 #if $adv_opts.param_algorithm_isotopic_pattern_optional_fit_improvement: |
| 44 -algorithm:feature:rt_shape ${adv_opts.param_rt_shape} | 89 -algorithm:isotopic_pattern:optional_fit_improvement $adv_opts.param_algorithm_isotopic_pattern_optional_fit_improvement |
| 45 -algorithm:feature:max_intersection ${adv_opts.param_max_intersection} | 90 #end if |
| 91 #if $adv_opts.param_algorithm_isotopic_pattern_mass_window_width: | |
| 92 -algorithm:isotopic_pattern:mass_window_width $adv_opts.param_algorithm_isotopic_pattern_mass_window_width | |
| 93 #end if | |
| 94 #if $adv_opts.param_algorithm_isotopic_pattern_abundance_12C: | |
| 95 -algorithm:isotopic_pattern:abundance_12C $adv_opts.param_algorithm_isotopic_pattern_abundance_12C | |
| 96 #end if | |
| 97 #if $adv_opts.param_algorithm_isotopic_pattern_abundance_14N: | |
| 98 -algorithm:isotopic_pattern:abundance_14N $adv_opts.param_algorithm_isotopic_pattern_abundance_14N | |
| 99 #end if | |
| 100 #if $adv_opts.param_algorithm_fit_max_iterations: | |
| 101 -algorithm:fit:max_iterations $adv_opts.param_algorithm_fit_max_iterations | |
| 102 #end if | |
| 103 #if $adv_opts.param_algorithm_feature_min_isotope_fit: | |
| 104 -algorithm:feature:min_isotope_fit $adv_opts.param_algorithm_feature_min_isotope_fit | |
| 105 #end if | |
| 106 #if $adv_opts.param_algorithm_feature_min_trace_score: | |
| 107 -algorithm:feature:min_trace_score $adv_opts.param_algorithm_feature_min_trace_score | |
| 108 #end if | |
| 109 #if $adv_opts.param_algorithm_feature_min_rt_span: | |
| 110 -algorithm:feature:min_rt_span $adv_opts.param_algorithm_feature_min_rt_span | |
| 111 #end if | |
| 112 #if $adv_opts.param_algorithm_feature_max_rt_span: | |
| 113 -algorithm:feature:max_rt_span $adv_opts.param_algorithm_feature_max_rt_span | |
| 114 #end if | |
| 115 #if $adv_opts.param_algorithm_feature_rt_shape: | |
| 116 -algorithm:feature:rt_shape | |
| 117 #if " " in str($adv_opts.param_algorithm_feature_rt_shape): | |
| 118 "$adv_opts.param_algorithm_feature_rt_shape" | |
| 119 #else | |
| 120 $adv_opts.param_algorithm_feature_rt_shape | |
| 121 #end if | |
| 122 #end if | |
| 123 #if $adv_opts.param_algorithm_feature_max_intersection: | |
| 124 -algorithm:feature:max_intersection $adv_opts.param_algorithm_feature_max_intersection | |
| 125 #end if | |
| 46 #end if | 126 #end if |
| 47 </command> | 127 </command> |
| 48 <inputs> | 128 <inputs> |
| 49 <param name="param_in" type="data" format="mzML" optional="False" label="input file" help="(-in)"/> | 129 <param format="mzml" help="(-in) " label="input file" name="param_in" optional="False" type="data"/> |
| 50 <param name="param_seeds" type="data" format="featureXML" optional="True" label="User specified seed list" help="(-seeds)"/> | 130 <param format="xml" help="(-seeds) " label="User specified seed list" name="param_seeds" optional="True" type="data"/> |
| 51 <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)"/> | 131 <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"/> |
| 52 <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)"/> | 132 <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"/> |
| 53 <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)"/> | 133 <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"/> |
| 54 <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)"/> | 134 <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"/> |
| 55 <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)"/> | 135 <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"/> |
| 56 <param name="param_charge_low" type="integer" min="1" optional="True" value="1" label="Lowest charge to search for." help="(-charge_low)"/> | 136 <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"/> |
| 57 <param name="param_charge_high" type="integer" min="1" optional="True" value="4" label="Highest charge to search for." help="(-charge_high)"/> | 137 <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"/> |
| 58 <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)"/> | 138 <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"/> |
| 59 <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)"/> | 139 <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"/> |
| 60 <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)"/> | 140 <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"/> |
| 61 <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)"> | 141 <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"> |
| 62 <option value="maximum">maximum</option> | 142 <option value="maximum">maximum</option> |
| 63 <option value="average">average</option> | 143 <option value="average">average</option> |
| 64 <option value="monoisotopic">monoisotopic</option> | 144 <option value="monoisotopic">monoisotopic</option> |
| 65 </param> | |
| 66 <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)"/> | |
| 67 <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)"/> | |
| 68 <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)"/> | |
| 69 <expand macro="advanced_options"> | |
| 70 <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)"/> | |
| 71 <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)"/> | |
| 72 <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)"/> | |
| 73 <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)"/> | |
| 74 <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)"/> | |
| 75 <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)"/> | |
| 76 <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)"/> | |
| 77 <param name="param_max_iterations" type="integer" min="1" optional="True" value="500" label="Maximum number of iterations of the fit." help="(-max_iterations)"/> | |
| 78 <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)"/> | |
| 79 <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)"/> | |
| 80 <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)"/> | |
| 81 <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)"/> | |
| 82 <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)"> | |
| 83 <option value="symmetric">symmetric</option> | |
| 84 <option value="asymmetric">asymmetric</option> | |
| 85 </param> | 145 </param> |
| 86 <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)"/> | 146 <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"/> |
| 87 </expand> | 147 <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"/> |
| 88 </inputs> | 148 <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"/> |
| 89 <outputs> | 149 <expand macro="advanced_options"> |
| 90 <data name="param_out" label="output file" format="featureXML"/> | 150 <param checked="false" falsevalue="" help="(-force) " label="Overwrite tool specific checks" name="param_force" optional="True" truevalue="-force" type="boolean"/> |
| 91 <data name="param_out_mzq" label="Optional output file of MzQuantML." format="data"/> | 151 <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"/> |
| 92 </outputs> | 152 <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"/> |
| 93 <help>**What it does** | 153 <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"/> |
| 94 | 154 <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"/> |
| 95 Detects two-dimensional features in LC-MS data. | 155 <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"/> |
| 156 <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"/> | |
| 157 <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"/> | |
| 158 <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"/> | |
| 159 <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"/> | |
| 160 <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"/> | |
| 161 <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"/> | |
| 162 <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"/> | |
| 163 <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"> | |
| 164 <option value="symmetric">symmetric</option> | |
| 165 <option value="asymmetric">asymmetric</option> | |
| 166 </param> | |
| 167 <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"/> | |
| 168 </expand> | |
| 169 </inputs> | |
| 170 <outputs> | |
| 171 <data format="xml" name="param_out"/> | |
| 172 <data format="mzq" name="param_out_mzq"/> | |
| 173 </outputs> | |
| 174 <help>Detects two-dimensional features in LC-MS data. | |
| 96 | 175 |
| 97 | 176 |
| 98 For more information, visit http://ftp.mi.fu-berlin.de/OpenMS/release-documentation/html/TOPP_FeatureFinderCentroided.html | 177 For more information, visit http://ftp.mi.fu-berlin.de/OpenMS/release-documentation/html/TOPP_FeatureFinderCentroided.html</help> |
| 99 | 178 </tool> |
| 100 @REFERENCES@ | |
| 101 </help> | |
| 102 </tool> |
