annotate maxquant.xml @ 1:8bac3cc5c5de draft

planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/maxquant commit ab4e4f1817080cbe8a031a82cb180610ff140847
author galaxyp
date Sat, 20 Jul 2019 05:01:05 -0400
parents d4b6c9eae635
children 175e062b6a17
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1 <tool id="maxquant" name="MaxQuant" version="@VERSION@">
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2 <macros>
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3 <import>macros.xml</import>
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4 </macros>
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5 <requirements>
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6 <requirement type="package" version="@VERSION@">maxquant</requirement>
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7 <requirement type="package" version="3.7">python</requirement>
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8 </requirements>
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9 <command detect_errors="exit_code"><![CDATA[
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10 #import re
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11
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12 python3 '$__tool_directory__/mqwrapper.py'
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13 --num_threads=\${GALAXY_SLOTS:-1}
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14 --substitution_rx='@SUBSTITUTION_RX@'
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15 #if $input_opts.infile.select == "mzxml_files"
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16 --mzxml_files='$input_opts.infile.mzxml_files'
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17 #set names = ','.join([re.sub('@SUBSTITUTION_RX@', '_', str($name.element_identifier)) for $name in $input_opts.infile.mzxml_files])
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18 #else
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19 --raw_files='$input_opts.infile.raw_files'
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20 #set names = ','.join([re.sub('@SUBSTITUTION_RX@', '_', str($name.element_identifier)) for $name in $input_opts.infile.raw_files])
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21 #end if
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22 --infile_names='$names'
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23 --version='@VERSION@'
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24 --fasta_files='$input_opts.fasta_files'
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25 --identifier_parse_rule='$input_opts.identifier_parse_rule'
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26 --description_parse_rule='$input_opts.description_parse_rule'
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27
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28 --exp_design='$search_opts.template'
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29 --missed_cleavages=$search_opts.missed_cleavages
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30 --min_peptide_len=$search_opts.min_peptide_len
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31 --max_peptide_mass=$search_opts.max_peptide_mass
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32 --min_unique_pep=$search_opts.min_unique_pep
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33 $search_opts.calc_peak_properties
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34 $search_opts.match_between_runs
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35 #if $search_opts.fixed_mods
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36 --fixed_mods='$search_opts.fixed_mods'
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37 #end if
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38 #if $search_opts.var_mods
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39 --var_mods='$search_opts.var_mods'
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40 #end if
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41 #if $search_opts.proteases
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42 --proteases='$search_opts.proteases'
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43 #end if
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44 #if $search_opts.silac.light_mods
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45 --light_mods='$search_opts.silac.light_mods'
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46 #end if
1
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47 #if $search_opts.silac.medium_mods
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48 --medium_mods='$search_opts.silac.medium_mods'
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49 #end if
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50 #if $search_opts.silac.heavy_mods
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51 --heavy_mods='$search_opts.silac.heavy_mods'
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52 #end if
1
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53 #if $search_opts.lfq.do_lfq == "--lfq_mode=1"
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54 $search_opts.lfq.do_lfq.lfq_mode
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55 --lfq_min_ratio_count=$search_opts.lfq.do_lfq.lfq_min_ratio_count
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56 --lfq_min_edges_per_node=$search_opts.lfq.do_lfq.lfq_min_edges_per_node
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57 --lfq_avg_edges_per_node=$search_opts.lfq.do_lfq.lfq_avg_edges_per_node
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58 $search_opts.lfq.do_lfq.lfq_skip_norm
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59 $search_opts.lfq.do_lfq.separate_lfq
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60 $search_opts.lfq.do_lfq.lfq_stabilize_large_ratios
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61 $search_opts.lfq.do_lfq.lfq_require_msms
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62 #if $search_opts.lfq.do_lfq.do_ibaq == "--ibaq"
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63 $search_opts.lfq.do_lfq.do_ibaq.ibaq
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64 $search_opts.lfq.do_lfq.do_ibaq.ibaq_log_fit
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65 #end if
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66 $search_opts.lfq.do_lfq.advanced_site_intensities
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67 #end if
1
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68
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69 $output_opts.write_mztab
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70 --evidence='$evidence'
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71 --msms='$msms'
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72 --parameters='$parameters'
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73 --peptides='$peptides'
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74 --proteinGroups='$proteinGroups'
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75 --allPeptides='$allPeptides'
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76 --libraryMatch='$libraryMatch'
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77 --matchedFeatures='$matchedFeatures'
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78 --modificationSpecificPeptides='$modificationSpecificPeptides'
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79 --ms3Scans='$ms3Scans'
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80 --msmsScans='$msmsScans'
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81 --mzRange='$mzRange'
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82 --peptideSection='$peptideSection'
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83 --summary='$summary'
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84 --mzTab='$mzTab'
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85 --mqpar_out='$mqpar_out'
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86
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87 #if 'log' in $output_opts.output
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88 > '$log'
0
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89 #end if
1
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90 #if 'output_all' in $output_opts.output
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91 && tar -zcf '$output_all' ./combined/txt
0
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92 #end if
1
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93 ]]></command>
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94 <inputs>
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95 <section name="input_opts" title="Input Options" expanded="True">
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96 <conditional name="infile">
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97 <param name="select" type="select" label="choose the type of your input files">
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98 <option value="raw_files">Thermo.raw</option>
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99 <option value="mzxml_files">mzXML</option>
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100 </param>
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101 <when value="raw_files">
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102 <param multiple="true" name="raw_files" type="data"
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103 format="thermo.raw" label="RAW Files"
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104 help="Specify one or more Thermo RAW files" />
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105 </when>
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106 <when value="mzxml_files">
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107 <param multiple="true" name="mzxml_files" type="data"
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108 format="mzxml" label="mzXML Files"
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109 help="Specify one or more mzXML files" />
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110 </when>
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111 </conditional>
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112 <param format="fasta" multiple="true" name="fasta_files"
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113 type="data" label="FASTA files"
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114 help="Specify one or more FASTA databases." />
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115 <param name="identifier_parse_rule" type="text"
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116 label="identifier parse rule" value="^&gt;.*\|(.*)\|.*$">
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117 <sanitizer>
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118 <valid initial="string.printable">
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119 <remove value="&apos;"/>
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120 </valid>
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121 </sanitizer>
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122 </param>
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123 <param name="description_parse_rule" type="text"
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124 label="description parse rule" value="^&gt;.*\|.*\|[^ ]+ (.*) OS.*$"
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125 help="Modify parse rules if needed">
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126 <sanitizer>
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127 <valid initial="string.printable">
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128 <remove value="&apos;"/>
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129 </valid>
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130 </sanitizer>
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131 </param>
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132 </section>
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133
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134 <section name="search_opts" title="Search Options" expanded="true">
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135 <param format="tabular" name="template" type="data" optional="true"
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136 label="Specify an experimental design template (if needed). For detailed
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137 instructions see the help text." />
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138 <param type="integer" name="missed_cleavages"
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139 label="missed cleavages" value="1"/>
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140 <param type="integer" name="min_peptide_len"
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141 label="minimum peptide length" value="7"/>
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142 <param type="integer" name="max_peptide_mass"
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143 label="maximum peptide mass" value="4600"/>
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144 <param type="integer" name="min_unique_pep"
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145 label="minimum unique peptides" value="1" />
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146 <param name="calc_peak_properties" type="boolean" checked="false"
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147 label="Calculate peak properties?"
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148 truevalue="--calc_peak_properties" falsevalue="" />
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149 <param name="match_between_runs" type="boolean" checked="false"
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150 label="Match between runs?"
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151 truevalue="--match_between_runs" falsevalue="" />
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152 <param name="fixed_mods" type="select" label="fixed modifications"
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153 multiple="true" help="select zero or more fixed modifications">
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154 <expand macro="modification"/>
0
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155 </param>
1
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156 <param name="var_mods" type="select" label="variable modifications"
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157 multiple="true" help="select zero or more variable modifications">
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158 <expand macro="modification"/>
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159 </param>
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160 <param name="proteases" type="select" label="proteases"
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161 multiple="true" help="select zero or more proteases">
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162 <expand macro="proteases"/>
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163 </param>
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164 <section title="label based quantitation" name="silac" expanded="false">
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165 <param name="light_mods" type="select" label="light labels"
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166 multiple="true" help="select zero or more light modifications">
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167 <expand macro="label"/>
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168 </param>
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169 <param name="medium_mods" type="select" label="medium labels"
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170 multiple="true" help="select zero or more medium modifications">
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171 <expand macro="label"/>
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172 </param>
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173 <param name="heavy_mods" type="select" label="heavy labels"
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174 multiple="true" help="select zero or more heavy modifications">
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175 <expand macro="label"/>
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176 </param>
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177 </section>
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178 <section title="label free quantification" name="lfq" expanded="false">
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179 <conditional name="do_lfq">
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180 <param name="lfq_mode" type="select" label="Perform LFQ?">
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181 <option value="">No</option>
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182 <option value="--lfq_mode=1">Yes</option>
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183 </param>
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184 <when value="--lfq_mode=1">
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185 <param type="integer" name="lfq_min_ratio_count"
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186 label="LFQ minimum ratio count" value="2"/>
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187 <param type="integer" name="lfq_min_edges_per_node"
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188 label="LFQ minimum number of neighbours" value="3"/>
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189 <param type="integer" name="lfq_avg_edges_per_node"
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190 label="LFQ average number of neighbours" value="6"/>
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191 <param name="lfq_skip_norm" type="boolean" checked="false"
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192 label="Skip normalization?"
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193 truevalue="--lfq_skip_norm" falsevalue="" />
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194 <param name="separate_lfq" type="boolean" checked="false"
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195 label="Separate LFQ in parameter Groups?"
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196 truevalue="--separate_lfq" falsevalue="" />
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197 <param name="lfq_stabilize_large_ratios" type="boolean" checked="true"
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198 label="Stabilize large LFQ ratios?"
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199 truevalue="--lfq_stabilize_large_ratios" falsevalue="" />
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200 <param name="lfq_require_msms" type="boolean" checked="true"
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201 label="Require MS/MS for LFQ comparisons?"
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202 truevalue="--lfq_require_msms" falsevalue="" />
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203 <conditional name="do_ibaq">
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204 <param name="ibaq" type="select" label="iBAQ?">
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205 <option value="">No</option>
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206 <option value="--ibaq">Yes</option>
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207 </param>
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208 <when value="--ibaq">
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209 <param name="ibaq_log_fit" type="boolean" checked="true"
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210 label="Logarithmic fit?"
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211 truevalue="--ibaq_log_fit" falsevalue="" />
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212 </when>
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213 <when value="">
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214 </when>
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215 </conditional>
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216 <param name="advanced_site_intensities" type="boolean" checked="true"
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217 label="Advanced site intensities?"
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218 truevalue="--advanced_site_intensities" falsevalue="" />
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219 </when>
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220 <when value="">
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221 </when>
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222 </conditional>
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223 </section>
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224 </section>
0
d4b6c9eae635 Initial commit.
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225
1
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226 <section title="Output Options" name="output_opts" expanded="true">
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227 <param name="write_mztab" type="boolean" checked="false"
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228 label="Write mztab file?"
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229 truevalue="--write_mztab" falsevalue="" />
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230 <param type="select" name="output" label="Select the desired outputs."
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231 multiple="true" optional="false">
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232 <expand macro="output_option" name="proteinGroups" label="Protein Groups"/>
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233 <expand macro="output_option" name="mqpar_out" label="mqpar.xml"/>
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234 <expand macro="output_option" name="peptides" label="Peptides"/>
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235 <expand macro="output_option" name="evidence" label="Evidence"/>
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236 <expand macro="output_option" name="parameters" label="Tabular Paramters"/>
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237 <expand macro="output_option" name="msms" label="MSMS"/>
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238 <expand macro="output_option" name="mzTab" label="mzTab"/>
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239 <expand macro="output_option" name="allPeptides" label="all peptides"/>
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240 <expand macro="output_option" name="libraryMatch" label="library match"/>
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241 <expand macro="output_option" name="matchedFeatures" label="matched features"/>
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242 <expand macro="output_option" name="modificationSpecificPeptides" label="modification specific peptides"/>
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243 <expand macro="output_option" name="ms3Scans" label="ms3 scans"/>
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244 <expand macro="output_option" name="msmsScans" label="msms scans"/>
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245 <expand macro="output_option" name="mzRange" label="mz range"/>
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246 <expand macro="output_option" name="peptideSection" label="peptide section"/>
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247 <expand macro="output_option" name="summary" label="summary"/>
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248 <expand macro="output_option" name="output_all" label="complete 'combined/txt/' directory (compressed)"/>
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249 <expand macro="output_option" name="log" label="MaxQuant log"/>
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250 </param>
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251 </section>
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252 </inputs>
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253
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254 <outputs>
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255 <expand macro="output" name="proteinGroups" label="MaxQuant Protein Groups"/>
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256 <expand macro="output" name="mqpar_out" label="mqpar.xml" format="xml"/>
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257 <expand macro="output" name="peptides" label="MaxQuant Peptides"/>
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258 <expand macro="output" name="evidence" label="MaxQuant Evidence"/>
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259 <expand macro="output" name="parameters" label="MaxQuant Tabular Parameters"/>
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260 <expand macro="output" name="msms" label="MaxQuant MSMS"/>
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261 <expand macro="output" name="mzTab" label="mzTab"/>
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262 <expand macro="output" name="allPeptides" label="all peptides"/>
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263 <expand macro="output" name="libraryMatch" label="library match"/>
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264 <expand macro="output" name="matchedFeatures" label="matched features"/>
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265 <expand macro="output" name="modificationSpecificPeptides" label="modification specific peptides"/>
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266 <expand macro="output" name="ms3Scans" label="ms3 scans"/>
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267 <expand macro="output" name="msmsScans" label="msms Scans"/>
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268 <expand macro="output" name="mzRange" label="mz range"/>
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269 <expand macro="output" name="peptideSection" label="peptide section"/>
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270 <expand macro="output" name="summary" label="MaxQuant summary"/>
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271 <expand macro="output" format="tar" name="output_all" label="'combined/txt/' directory"/>
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272 <expand macro="output" name="log" format="txt" label="log"/>
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273 </outputs>
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274
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275 <tests>
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276 <test>
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277 <param name="select" value="mzxml_files" />
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278 <param name="mzxml_files" value="BSA_min_23.mzXML" />
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279 <param name="fasta_files" value="bsa.fasta" />
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280 <param name="identifier_parse_rule" value="&gt;([^\s]*)" />
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281 <param name="description_parse_rule" value="&gt;(.*)" />
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282 <param name="min_unique_pep" value="0" />
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283 <param name="fixed_mods" value="Carbamidomethyl (C)" />
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284 <param name="var_mods" value="Oxidation (M)" />
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285 <param name="proteases" value="Trypsin/P" />
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286 <param name="write_mztab" value="true" />
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287 <param name="output" value="evidence,msms,allPeptides,msmsScans,mzTab,mzRange,parameters,peptides,peptideSection,proteinGroups,summary,modificationSpecificPeptides" />
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288 <output name="evidence" file="single/combined/txt/evidence.txt" />
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289 <output name="msms" file="single/combined/txt/msms.txt" />
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290 <output name="mzTab" file="single/combined/txt/mzTab.mzTab" lines_diff="4"/>
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291 <output name="allPeptides" file="single/combined/txt/allPeptides.txt" />
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292 <output name="msmsScans" file="single/combined/txt/msmsScans.txt" />
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293 <output name="mzRange" file="single/combined/txt/mzRange.txt" />
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294 <output name="parameters" file="single/combined/txt/parameters.txt" lines_diff="10"/>
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295 <output name="peptides" file="single/combined/txt/peptides.txt" />
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296 <output name="peptideSection" file="single/combined/txt/peptideSection.txt" />
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297 <output name="proteinGroups" file="single/combined/txt/proteinGroups.txt" />
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298 <output name="summary" file="single/combined/txt/summary.txt" />
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299 <output name="modificationSpecificPeptides" file="single/combined/txt/modificationSpecificPeptides.txt" />
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300 </test>
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301 </tests>
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302
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303 <help><![CDATA[
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304 MaxQuant is a quantitative proteomics software package designed for analyzing large mass-spectrometric data sets.
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305
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306 This tool is a wrapper for MaxQuant v@VERSION@. The current version of the wrapper only supports a very reduced set of search parameters, but another version of the tool that gets its parameters directly from a mqpar.xml file is available, too. If possible, this tool should be preferred.
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307
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308 **Input files**
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309
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310 - Thermo raw file or mzXML file
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311 - The datatype has to be 'thermo.raw' or 'mzXML'. Make sure to specify the correct datatype either during upload to Galaxy or afterwards (edit attributes --> datatypes)
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312 - Optional files:
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313 - Tabular file with experimental design template:
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314 - Currently four columns are needed: Name, Fraction, Experiment and PTM. The headers must have this exact naming. Name and Fraction are abitrary strings, Experiment is an integer, PTM is either True or False.
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315
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316 ::
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317
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318 Name Fraction Experiment PTM
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319 File1 1 E1 False
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320 File2 2 E1 False
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321 File3 3 E1 False
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322 ...
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323 ...
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324
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325 **Parameter Options**
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326
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327 - Quantification options
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328 - label based:
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329 - for two channels: choose options from light and heavy sections, for three channels choose options from light, medium and heavy sections
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330 - label-free
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331
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332 **Output files**
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333
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334 Different output file options are available, most of them are part of the MaxQuant txt directory.
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335 ]]></help>
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336 <citations>
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337 <citation type="bibtex">
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338 @article{cox2008maxquant,
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339 title={MaxQuant enables high peptide identification rates, individualized
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340 ppb-range mass accuracies and proteome-wide protein quantification},
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341 author={Cox, J{\"u}rgen and Mann, Matthias},
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342 journal={Nature biotechnology},
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343 volume={26},
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344 number={12},
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345 pages={1367},
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346 year={2008},
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347 publisher={Nature Publishing Group}
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348 }
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349 </citation>
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350 <citation type="bibtex">
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351 @article{tyanova2016maxquant,
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352 title={The MaxQuant computational platform for mass
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353 spectrometry-based shotgun proteomics},
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354 author={Tyanova, Stefka and Temu, Tikira and Cox, J{\"u}rgen},
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355 journal={Nature protocols},
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356 volume={11},
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357 number={12},
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358 pages={2301},
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359 year={2016},
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360 publisher={Nature Publishing Group}
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361 }
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362 </citation>
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363 </citations>
0
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364 </tool>