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1 <tool id="2DNmrAnnotation" name="2DNMR_Annotation" version="1.0.0">
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3 <description> Annotation of complex mixture bidimensional NMR spectra </description>
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4
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5 <requirements>
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6 <requirement type="package" version="1.1_5">r-batch</requirement>
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7 <requirement type="package" version="0.8.3">r-dplyr</requirement>
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8 <requirement type="package" version="3.2.1">r-ggplot2</requirement>
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9 <requirement type="package" version="4.0.17">r-openxlsx</requirement>
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10 <requirement type="package" version="1.4.0">r-stringr</requirement>
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11 <requirement type="package" version="1.0.2">r-tidyr</requirement>
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12 </requirements>
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13
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14 <stdio>
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15 <exit_code range="1:" level="fatal" />
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16 </stdio>
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17
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18 <command>
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19 ## Wrapper + Libraries of 2D-NMR sequences for reference compounds
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20 Rscript '$__tool_directory__/annotationRmn2DWrapper.R'
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21
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22
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23 ## XLS file
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24 xlsfile '$zip_xlsfile'
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25
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26 ## 2D-NMR sequences to annotate
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27 cosy_2dsequences $cosy_2dsequences
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28 jres_2dsequences $jres_2dsequences
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29 hmbc_2dsequences $hmbc_2dsequences
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30 hsqc_2dsequences $hsqc_2dsequences
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31 tocsy_2dsequences $tocsy_2dsequences
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32
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33 ## In-house databases
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34 inHouse_DB_choices.choice ${inHouse_DB_choices.choice}
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35 #if str($inHouse_DB_choices.choice) == 'yes':
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36 inHouse_DB_cosy.choice ${inHouse_DB_choices.inHouse_DB_cosy.choice}
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37 #if str($inHouse_DB_choices.inHouse_DB_cosy.choice) == 'yes':
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38 cosyDB $inHouse_DB_choices.inHouse_DB_cosy.cosyDB
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39 #end if
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40 inHouse_DB_hmbc.choice ${inHouse_DB_choices.inHouse_DB_hmbc.choice}
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41 #if str($inHouse_DB_choices.inHouse_DB_hmbc.choice) == 'yes':
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42 hmbcDB $inHouse_DB_choices.inHouse_DB_hmbc.hmbcDB
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43 #end if
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44 inHouse_DB_hsqc.choice ${inHouse_DB_choices.inHouse_DB_hsqc.choice}
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45 #if str($inHouse_DB_choices.inHouse_DB_hsqc.choice) == 'yes':
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46 hsqcDB $inHouse_DB_choices.inHouse_DB_hsqc.hsqcDB
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47 #end if
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48 inHouse_DB_jres.choice ${inHouse_DB_choices.inHouse_DB_jres.choice}
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49 #if str($inHouse_DB_choices.inHouse_DB_jres.choice) == 'yes':
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50 jresDB $inHouse_DB_choices.inHouse_DB_jres.jresDB
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51 #end if
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52 inHouse_DB_tocsy.choice ${inHouse_DB_choices.inHouse_DB_tocsy.choice}
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53 #if str($inHouse_DB_choices.inHouse_DB_tocsy.choice) == 'yes':
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54 tocsyDB $inHouse_DB_choices.inHouse_DB_tocsy.tocsyDB
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55 #end if
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56 #end if
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57
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58 ## Tolerances
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59 tolppm1 $tolppm1
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60 tolppm2 $tolppm2
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61 tolppmJRES $tolppmJRES
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62
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63
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64 ## Treshold (probability score)
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65 threshold $threshold
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66
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67 ## Unicity
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68 unicity $unicity
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69
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70 ## Outputs
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71 logOut '$logOut'
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72 annotationCOSY '$annotationCOSY'
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73 ppmCommunCOSY '$ppmCommunCOSY'
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74 annotationJRES '$annotationJRES'
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75 ppmCommunJRES '$ppmCommunJRES'
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76 annotationHMBC '$annotationHMBC'
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77 ppmCommunHMBC '$ppmCommunHMBC'
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78 annotationHSQC '$annotationHSQC'
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79 ppmCommunHSQC '$ppmCommunHSQC'
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80 annotationTOCSY '$annotationTOCSY'
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81 ppmCommunTOCSY '$ppmCommunTOCSY'
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82 annotationCombination '$annotationCombination'
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83 AnnotationGraph '$AnnotationGraph'
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84
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85 </command>
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86
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87 <inputs>
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88 <param name="zip_xlsfile" type="data" format="xlsx" label="File to annotate in xlsx format" />
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89
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90 <param name="cosy_2dsequences" type="select" label="2D-NMR COSY sequence">
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91 <option value="yes" > yes </option>
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92 <option value="no" selected="true"> no </option>
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93 </param>
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94 <param name="jres_2dsequences" type="select" label="2D-NMR JRES sequence">
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95 <option value="yes" > yes </option>
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96 <option value="no" selected="true"> no </option>
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97 </param>
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98 <param name="hmbc_2dsequences" type="select" label="2D-NMR HMBC sequence">
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99 <option value="yes" > yes </option>
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100 <option value="no" selected="true"> no </option>
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101 </param>
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102 <param name="hsqc_2dsequences" type="select" label="2D-NMR HSQC sequence">
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103 <option value="yes" > yes </option>
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104 <option value="no" selected="true"> no </option>
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105 </param>
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106 <param name="tocsy_2dsequences" type="select" label="2D-NMR TOCSY sequence">
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107 <option value="yes" > yes </option>
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108 <option value="no" selected="true"> no </option>
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109 </param>
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110
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111 <conditional name="inHouse_DB_choices">
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112 <param name="choice" type="select" label="In-house database" help="Choose if you want to use use in-house database to annotate" >
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113 <option value="yes" > yes </option>
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114 <option value="no" selected="true"> no </option>
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115 </param>
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116 <when value="yes">
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117 <conditional name="inHouse_DB_cosy">
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118 <param name="choice" type="select" label="COSY In-house database" help="Choose if you want to use use in-house database to annotate COSY sequence" >
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119 <option value="yes" > yes </option>
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120 <option value="no" selected="true"> no </option>
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121 </param>
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122 <when value="yes">
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123 <param name="cosyDB" type="data" format="no_unzip.zip" label="Zip file of the COSY RData object" />
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124 </when>
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125 <when value="no" />
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126 </conditional>
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127 <conditional name="inHouse_DB_hmbc">
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128 <param name="choice" type="select" label="HMBC In-house database" help="Choose if you want to use use in-house database to annotate HMBC sequence" >
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129 <option value="yes" > yes </option>
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130 <option value="no" selected="true"> no </option>
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131 </param>
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132 <when value="yes">
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133 <param name="hmbcDB" type="data" format="no_unzip.zip" label="Zip file of the HMBC RData object" />
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134 </when>
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135 <when value="no" />
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136 </conditional>
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137 <conditional name="inHouse_DB_hsqc">
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138 <param name="choice" type="select" label="HSQC In-house database" help="Choose if you want to use use in-house database to annotate HSQC sequence" >
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139 <option value="yes" > yes </option>
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140 <option value="no" selected="true"> no </option>
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141 </param>
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142 <when value="yes">
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143 <param name="hsqcDB" type="data" format="no_unzip.zip" label="Zip file of the HSQC RData object" />
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144 </when>
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145 <when value="no" />
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146 </conditional>
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147 <conditional name="inHouse_DB_jres">
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148 <param name="choice" type="select" label="JRES In-house database" help="Choose if you want to use use in-house database to annotate JRES sequence" >
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149 <option value="yes" > yes </option>
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150 <option value="no" selected="true"> no </option>
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151 </param>
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152 <when value="yes">
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153 <param name="jresDB" type="data" format="no_unzip.zip" label="Zip file of the JRES RData object" />
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154 </when>
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155 <when value="no" />
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156 </conditional>
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157 <conditional name="inHouse_DB_tocsy">
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158 <param name="choice" type="select" label="TOCSY In-house database" help="Choose if you want to use use in-house database to annotate TOCSY sequence" >
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159 <option value="yes" > yes </option>
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160 <option value="no" selected="true"> no </option>
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161 </param>
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162 <when value="yes">
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163 <param name="tocsyDB" type="data" format="no_unzip.zip" label="Zip file of the TOCSY RData object" />
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164 </when>
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165 <when value="no" />
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166 </conditional>
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167 </when>
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168 <when value="no" />
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169 </conditional>
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170
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171 <param name="tolppm1" type="float" value="0.01" help="Tolerance on chemical shift for the x-axis (H). Default value is 0.01ppm" />
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172 <param name="tolppm2" type="float" value="0.5" help="Tolerance on chemical shift for the y-axis (C). Default value is 0.01ppm" />
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173 <param name="tolppmJRES" type="float" value="0.002" help="Tolerance on chemical shift for the y-axis for the JRES sequence. Default value is 0.002 (Hz)" />
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174
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175 <param name="threshold" type="float" value="0" help="Treshold on score of presence. Default value is 0" />
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176
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177 <param name="unicity" label="Unicity of annotation" type="select" display="radio" help="">
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178 <option value="no">No</option>
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179 <option value="yes"></option>
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180 </param>
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181
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182 </inputs>
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183
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184 <outputs>
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185 <data format="txt" name="logOut" label="${tool.name}_log" />
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186 <data format="tabular" name="annotationCOSY" label="annotationCosy" >
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187 <filter> cosy_2dsequences != "no" </filter>
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188 </data>
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189 <data format="tabular" name="ppmCommunCOSY" label="duplicateCosy" >
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190 <filter> cosy_2dsequences != "no" </filter>
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191 </data>
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192
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193 <data format="tabular" name="annotationJRES" label="annotationJres" >
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194 <filter> jres_2dsequences != "no" </filter>
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195 </data>
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196 <data format="tabular" name="ppmCommunJRES" label="duplicateJres" >
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197 <filter> jres_2dsequences != "no" </filter>
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198 </data>
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199
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200 <data format="tabular" name="annotationHMBC" label="annotationHmbc" >
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201 <filter> hmbc_2dsequences != "no" </filter>
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202 </data>
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203 <data format="tabular" name="ppmCommunHMBC" label="duplicateHmbc" >
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204 <filter> hmbc_2dsequences != "no" </filter>
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205 </data>
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206
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207 <data format="tabular" name="annotationHSQC" label="annotationHsqc" >
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208 <filter> hsqc_2dsequences != "no" </filter>
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209 </data>
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210 <data format="tabular" name="ppmCommunHSQC" label="duplicateHsqc" >
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211 <filter> hsqc_2dsequences != "no" </filter>
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212 </data>
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213
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214 <data format="tabular" name="annotationTOCSY" label="annotationTocsy" >
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215 <filter> tocsy_2dsequences != "no" </filter>
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216 </data>
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217 <data format="tabular" name="ppmCommunTOCSY" label="duplicateTocsy" >
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218 <filter> tocsy_2dsequences != "no" </filter>
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219 </data>
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220
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221 <data format="tabular" name="annotationCombination" label="${tool.name}_annotationCombination" />
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222 <data format="pdf" name="AnnotationGraph" label="${tool.name}_graph" />
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223 </outputs>
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224 <tests>
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225 <test>
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226 <param name="zip_xlsfile" value="Template_melange.xlsm" ftype="xlsx"/>
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227 <param name="cosy_2dsequences" value="no"/>
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228 <param name="jres_2dsequences" value="yes"/>
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229 <param name="hmbc_2dsequences" value="no"/>
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230 <param name="hsqc_2dsequences" value="yes"/>
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231 <param name="tocsy_2dsequences" value="no"/>
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232 <param name="tocsy_2dsequences" value="no"/>
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233 <param name="inHouse_DB_choices.choice" value="no"/>
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234 <param name="tolppm1" value="0.01"/>
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235 <param name="tolppm2" value="0.5"/>
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236 <param name="tolppmJRES" value="0.002"/>
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237 <param name="threshold" value="0.3"/>
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238 <param name="unicity" value="no"/>
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239 <output name="annotationJRES" file="annotationJres.tabular"/>
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240 <output name="ppmCommunJRES" file="duplicateJres.tabular"/>
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241 <output name="annotationHSQC" file="annotationHsqc.tabular"/>
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242 <output name="ppmCommunHSQC" file="duplicateHsqc.tabular"/>
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243 <output name="annotationCombination" file="2DNMR_Annotation_annotationCombination.tabular"/>
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244 </test>
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245 </tests>
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246 <help>
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247
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248 .. class:: infomark
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249
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250 **Authors** Marie Tremblay-Franco (marie.tremblay-franco@inra.fr), Coline Gardou
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251
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252 .. class:: infomark
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253
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254
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255 ---------------------------------------------------
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256
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257 ============================
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258 Bidimensional NMR Annotation
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259 ============================
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260
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261 -----------
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262 Description
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263 -----------
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264
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265 BARSA is an automatic algorithm for bi-dimensional NMR spectra annotation
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266
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267 -----------------
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268 Workflow position
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269 -----------------
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270
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271 **Upstream tools**
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272
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273 ========================= ================= ======= =========
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274 Name output file format parameter
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275 ========================= ================= ======= =========
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276 NA NA NA NA
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277 ========================= ================= ======= =========
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278
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279
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280 **Downstream tools**
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281
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282 ========================= ================= ======= =========
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283 Name output file format parameter
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284 ========================= ================= ======= =========
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285 NA NA NA NA
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286 ========================= ================= ======= =========
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287
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288
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289
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290 -----------
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291 Input files
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292 -----------
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293
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294 +---------------------------+------------+
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295 | Parameter : num + label | Format |
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296 +===========================+============+
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297 | 1 : Choose your inputs | xlsx |
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298 +---------------------------+------------+
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299
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300 **Choose your inputs**
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301 | xlsx file can include several peak lists, coming from several 2D NMR sequences
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302 |
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303
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304 .. image:: ./static/images/2DNmr_FileToAnnotate_xlsxFormat.png
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305
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306 ----------
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307 Parameters
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308 ----------
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309
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310 Bi-dimensional NMR peak list(s) to annotate; select one or more sequence(s)
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311 | COSY: yes/no
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312 | JRES: yes/no
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313 | HMBC: yes/no
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314 | HSQC: yes/no
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315 | TOCSY: yes/no
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316 | Default value is no
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317 |
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318
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319 In-house databases
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320 | Use of your own databases to annotate peak list(s)
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321 | If YES: parameters **COSY In-house database**, **JRES In-house database**, ** HMBC In-house database**, **HSQC In-house database** and **TOCSY In-house database** are visible
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322 | Select one or more in-house database
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323 |
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324
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325
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326 Tolerances
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327 | tolppm1: Maximum variation of the chemical shift (due to experimental conditions) of a peak along the x-axis
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328 | tolppm2: Maximum variation of the chemical shift (due to experimental conditions) of a peak along the y-axis
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329 | tolppmJRES: Maximum variation of the chemical shift (due to experimental conditions) of a peak for the JRES sequence
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330 | Default values: 0.01 and 0.01 ppm; 0.002 Hz
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331 |
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332
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333
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334 Threshold
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335 | All metabolites with a presence probability (number of detected peak(s)/number of theoretical peak(s)) under this threshold are removed
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336 | Default value: 0
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337 |
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338
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339
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340 Unicity of annotation
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341 | All the peaks assigned to more than one metabolite are removed
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342 |
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343
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344
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345 ------------
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346 Output files
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347 ------------
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348 COSY
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349 | tabular outputs
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350 | annotationCOSY: Array with p rows (corresponding to the identified metabolites) and 4 columns containing the chemical shift on the x-axis, the chemical shift on the y-axis, the metabolite name and the presence probability
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351 | ppmCommunCOSY: Array containing for all the peaks assigned to more than one metabolite: the chemical shift on the x-axis, the chemical shift on the y-axis and the list of assigned metabolites
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352 | Only display if COSY was chosen
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353 |
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354
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355
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356 JRES
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357 | tabular outputs
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358 | annotationJRES: Array with p rows (corresponding to the identified metabolites) and 4 columns containing the chemical shift on the x-axis, the chemical shift on the y-axis, the metabolite name and the presence probability
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359 | ppmCommunJRES: Array containing for all the peaks assigned to more than one metabolite: the chemical shift on the x-axis, the chemical shift on the y-axis and the list of assigned metabolites
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360 | Only display if JRES was chosen
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361 |
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362
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363
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364 HMBC
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365 | tabular outputs
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366 | annotationHMBC: Array with p rows (corresponding to the identified metabolites) and 4 columns containing the chemical shift on the x-axis, the chemical shift on the y-axis, the metabolite name and the presence probability
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367 | ppmCommunHMBC: Array containing for all the peaks assigned to more than one metabolite: the chemical shift on the x-axis, the chemical shift on the y-axis and the list of assigned metabolites
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368 | Only display if HMBC was chosen
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369 |
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370
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371
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372 HSQC
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373 | tabular outputs
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374 | annotationHSQC: Array with p rows (corresponding to the identified metabolites) and 4 columns containing the chemical shift on the x-axis, the chemical shift on the y-axis, the metabolite name and the presence probability
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375 | ppmCommunHSQC: Array containing for all the peaks assigned to more than one metabolite: the chemical shift on the x-axis, the chemical shift on the y-axis and the list of assigned metabolites
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376 | Only display if HSQC was chosen
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377 |
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378
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379
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380 TOCSY
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381 | tabular outputs
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382 | annotationTOCSY: Array with p rows (corresponding to the identified metabolites) and 4 columns containing the chemical shift on the x-axis, the chemical shift on the y-axis, the metabolite name and the presence probability
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383 | ppmCommunTOCSY: Array containing for all the peaks assigned to more than one metabolite: the chemical shift on the x-axis, the chemical shift on the y-axis and the list of assigned metabolites
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384 | Only display if TOCSY was chosen
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385 |
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386
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387
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388 annotationCombination
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389 | tabular outputs
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390 | Array with p rows (corresponding to the identified metabolites) including the Metabolite name, the COSY presence probability, the JRES presence probability, the HMBC presence probability, the HSQC presence probability, the TOCSY presence probability and the averageScore
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391 | Depends on the chosen sequences
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392 | Only display if 2 or more sequences have be chosen
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393
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394
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395 AnnotationGraph.pdf
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396 | pdf output
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397 | Bi-dimensional graphical chart of real pairs of chemical shifts, with name of identified metabolites
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1
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398
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0
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399
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400
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401 ---------------------------------------------------
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402
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403 -------
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404 Example
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405 -------
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406 Example of output files obtaining wehn running the algorithm on a mix of 23 known compounds
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407
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408 .. image:: ./static/images/OutputsExampleMix.png
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409 :width: 500
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1
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410
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411 </help>
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412 <citations>
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413 <citation type="doi">10.1093/bioinformatics/btu813</citation>
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414 </citations>
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415
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0
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416 </tool>
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