annotate nist_wrapper.xml @ 4:266b64154f57

fix
author pieter.lukasse@wur.nl
date Thu, 22 Jan 2015 17:03:19 +0100
parents 910ebd2a6826
children 165c22633081
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1 <tool id="nist_wrapper" name="NIST MSSEARCH" version="0.0.1">
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2 <!--
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3 This part is a WORKAROUND for the wine X11 dependency, allowing it to run headless :
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4 -> install Xvfb and enable it on a port, say 995:
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5 -> make sure this gets executed: export DISPLAY=:995;
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6 -->
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7 <description> Runs NIST's msseach program to match spectra against metabolite libraries</description>
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8
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9 <requirements>
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10 <requirement name="package" version="0.2">nist_wrapper_venv</requirement>
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11 </requirements>
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12
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13 <command interpreter="export DISPLAY=:0; python">
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14 nist_wrapper.py
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15 "/home/galaxy/.wine/drive_c/NIST"
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16 $nistIniFile
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17 $spectraFile
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18 $outputFile
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19 $outputFileFinal
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20 $htmlReportFile
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21 $htmlReportFile.files_path
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22 </command>
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23 <inputs>
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24 <param name="spectraFile" type="data" format="msp" label="Spectra file (.MSP)" help="E.g. file produced by MsClust"/>
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25
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26 <param name="hitsToReport" type="integer" size="10" value="3" label="Number of matches to report per spetrum"
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27 help="Top X matches for each spectrum will be written to output file." />
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28
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29 </inputs>
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30 <configfiles>
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31
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32 <configfile name="nistIniFile">[MAIN]
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33 Version=2.0
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34 Library Directory=C:\NISTDEMO\MSSEARCH\
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35 Program=NIST MS
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36 Active Frame=0
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37 Placement_flags=2
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38 Placement_show=3
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39 Placement_minx=-32000
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40 Placement_miny=-32000
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41 Placement_maxx=-1
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42 Placement_maxy=-1
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43 Placement_left=0
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44 Placement_top=84
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45 Placement_right=1440
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46 Placement_bottom=827
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47 Wrong Libraries=
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48 Active Show=3
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49 Display Warning=1
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50 Display Info=0
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51 [Search Options]
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52 Automatic=1
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53 Type=1
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54 As MW=1
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55 MW=1
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56 Reverse=0
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57 Penalize=0
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58 Search with MW=1
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59 Preasearch=0
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60 Apply Limits=0
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61 Min Mass Type=0
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62 Min Mass=1
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63 Max Mass ON=0
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64 Max Mass=2000
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65 Min Abund ON=0
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66 Min Abund=1
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67 Printing=0
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68 Return Focus=0
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69 Hits to Print=${hitsToReport}
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70 Print Spectra=1
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71 Print Structure=1
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72 Apply MaxLength=0
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73 MaxLength=2000
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74 Sort Mode=0
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75 Match Clusters=1
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76 Match Rings=1
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77 Weighting=0
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78 Use Specified Parent=0
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79 Ignore Precursor=0
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80 Parent Mass=0
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81 Precursor Tolerance=1.6
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82 Ions Tolerance=0.8
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83 [Libraries]
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84 Library_0=mainlib
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85 Library_1=
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86 Library_2=
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87 Library_3=
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88 Library_4=
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89 Library_5=
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90 Library_6=
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91 Library_7=
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92 Library_8=
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93 Library_9=
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94 Library_10=
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95 Library_11=
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96 Library_12=
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97 Library_13=
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98 Library_14=
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99 Library_15=
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100 Order_0=1 1
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101 Order_1=1 1
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102 Order_2=1 1
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103 Order_3=1 1
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104 Order_4=1 1
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105 Order_5=1 1
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106 Order_6=1 1
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107 Order_7=1 1
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108 Order_8=1 1
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109 Order_9=1 1
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110 [ICHI]
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111 On=1
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112 Isotope=1
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113 Stereo=0
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114 Derivative=1
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115 [Import]
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116 Dir=C:\NISTDEMO\MSSEARCH\
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117 Synonyms=1
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118 Filter=1
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119 Coeff=1 0
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120 [Structure Import]
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121 Dir=C:\NISTDEMO\MSSEARCH\
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122 Filter=1
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123 [Export]
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124 Dir=C:\NISTDEMO\MSSEARCH\
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125 Synonyms=1
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126 Filter=1
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127 Coeff=1 0
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128 [Search Options]
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129 Automatic=1
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130 [Library Search]
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131 SpecList Tab=1
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132 Placement_flags=2
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133 Placement_show=3
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134 ;Layout=1
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135 ;Hit Splitter Orientation=1
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136 ;List Tab=0
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137 ;Compare Tab=0
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138 ;Hit Tab=0
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139 ;Unknown Tab=0
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140 Placement_minx=-1
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141 Placement_miny=-1
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142 ;Placement_maxx=-4
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143 Placement_maxx=-8
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144 ;Placement_maxy=-23
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145 Placement_maxy=-30
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146 Placement_left=0
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147 Placement_top=1
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148 Placement_right=678
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149 Placement_bottom=397
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150 Splitter=0.314139
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151 List Splitter=0 0
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152 Unknown Splitter=0.493119
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153 Unknown Splitter Orientation=1
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154 ;Compare Splitter=0.3333 0.3333
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155 Compare Splitter=0 0
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156 Hit Splitter=0.493874
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157 SpecList Splitter=0.493119
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158 SpecList Splitter Orientation=1
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159 Hits Column=10 41 39 58 68 56 256 0 0 0 0
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160 ;SpecList Column=3 41 41 56
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161 ;SpecList Column=3 41 41 156
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162 SpecList Column=10 41 38 128 0 0 48 0 0 0 0
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163 Layout=1
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164 Hit Splitter Orientation=1
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165 List Tab=0
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166 Compare Tab=0
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167 Hit Tab=0
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168 Unknown Tab=0
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169 Replicates=0
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170 Exact Match=0
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171 [BAR-Summary]
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172 Bars=4
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173 ScreenCX=1600
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174 ScreenCY=900
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175 [REPORT]
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176 Ten Largest Peaks=1
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177 Compound Info=1
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178 Mass Intensity List=0
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179 Synonyms=1
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180 Plot=1
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181 Structure=1
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182 First Hits=1
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183 First Hits Number=3
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184 Unknown=0
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185 [Substructure Export]
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186 Filter=1
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187 Dir=
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188 [Substructure Import]
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189 Filter=1
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203 Peak8=
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204 Peak9=
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205 Peak10=
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206 [Other Searches Options]
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207 CAS=
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208 MW=1
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209 ID=
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214 Library ON=0
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239 Compare Elements0=
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240 Compare Elements1=
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241 Compare Elements2=
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242 Compare Elements3=
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243 Compare Elements4=
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244 Compare Elements5=
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245 Compare Elements6=
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246 Compare Elements7=
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247 Compare Elements8=
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248 Compare Elements9=
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249 Active Peaks=0
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250 Mode Peaks=1
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251 Num AnyPeaks=0
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252 Active OtherDB=0
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253 OtherDB=0
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254 Active Tags=0
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255 Tags=
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256 Active Peptide Sequence=0
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257 Peptide Sequence=
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258 Active Proton=0
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259 Proton Mode=0
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260 Proton Low=
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261 Proton Hi=
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262 Proton Exact=
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263 Active Charge=0
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264 Charge Mode=0
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265 Charge Low=
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266 Charge Hi=
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267 Charge Exact=
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268 Active Residue=0
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269 Residue Mode=0
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270 Residue Low=
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271 Residue Hi=
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272 Residue Exact=
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273 [Peptide Search Options]
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274 Cysteine Modification=0
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275 Comment Fields=
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276 Show Fields On Plot=1
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277 TF qry=0
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278 E Omssa=0
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279 TF lib=0
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280 RevImp=0
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281 Weight Omssa=0
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282 Weight Num Rep=0
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283 Weight Qtof=0
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284 Treshold=0
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298 Structure Size=50
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299 Match=1
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302 Clear History=0
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791 RI All=1
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792 RI Num=2
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794 BarID=59419
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802 BarID=59393
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803 MRUWidth=0
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804 [BAR-Bar2]
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805 BarID=59647
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806 MRUWidth=288
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807 Docking=1
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808 MRUDockID=0
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809 MRUDockLeftPos=-1
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810 MRUDockTopPos=-1
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811 MRUDockRightPos=1599
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812 MRUDockBottomPos=28
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813 MRUFloatStyle=8196
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814 MRUFloatXPos=-2147483648
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815 MRUFloatYPos=0
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816 [BAR-Bar3]
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817 BarID=59392
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818 YPos=28
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819 MRUWidth=276
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820 Docking=1
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821 MRUDockID=0
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822 MRUDockLeftPos=-1
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823 MRUDockTopPos=28
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824 MRUDockRightPos=294
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825 MRUDockBottomPos=61
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826 MRUFloatStyle=8196
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827 MRUFloatXPos=-2147483648
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828 MRUFloatYPos=0</configfile>
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829
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830 </configfiles>
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831
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832 <outputs>
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833 <data name="outputFile" format="tabular" label="${tool.name} on ${on_string} - NIST library matches (TSV)"/>
3
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834 <data name="outputFileFinal" format="tabular" label="${tool.name} on ${on_string} - NIST library matches (TSV)"/>
0
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835 <data name="outputLog" format="txt" label="${tool.name} on ${on_string} - LOG" hidden="True"/>
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836 <data name="htmlReportFile" format="html" label="${tool.name} on ${on_string} - NIST matches report (HTML)"/>
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837 </outputs>
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838 <tests>
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839 <test>
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840 </test>
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841 </tests>
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842 <help>
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843
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844 .. class:: infomark
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845
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846 Runs the process also used by NIST mssearch (see screenshot), executing it in batch mode and returning the produced results
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847 file with the library matches found for each input spectrum found in the given spectra file.
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848
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849 .. image:: $PATH_TO_IMAGES/NIST_mssearch_screenshot.png
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850
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851
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852 .. class:: infomark
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853
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854 This tool requires a valid NIST folder and respective (licensed) libraries to be present on your server.
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855 Check http://chemdata.nist.gov/mass-spc/ms-search/ for more information.
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856
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857 *References*
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858
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859 NIST Mass Spectral Search Program (Version 2.2)
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860
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861 http://chemdata.nist.gov/mass-spc/ms-search/docs/Ver20Man_11.pdf
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862
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863
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864 For additional information, see Stein, S.E. “Optimization and Testing of Mass Spectral Library
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865 Search Algorithms for Compound Identification” J. Am. Soc. Mass Spectrom. 1994, 5, 859–865.
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866
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867 </help>
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868 </tool>