Mercurial > repos > malex > gait_gm
annotate sPLS.xml @ 2:2c218a253d56 draft default tip
"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
author | malex |
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date | Thu, 29 Jul 2021 20:48:10 +0000 |
parents | ec9ee8edb84d |
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rev | line source |
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1 | 1 <tool id="secimtools_spls" name="Metabolite - Gene Integration" version="@WRAPPER_VERSION@"> |
2 <description></description> | |
3 <macros> | |
4 <import>macros.xml</import> | |
5 </macros> | |
6 <expand macro="requirements" /> | |
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"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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7 <stdio> |
2c218a253d56
"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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8 <exit_code range="2" level="fatal" description="Not enough metabolites for the Analysis."/> |
2c218a253d56
"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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9 </stdio> |
1 | 10 <command detect_errors="exit_code"><![CDATA[ |
11 sPLS.py | |
12 -g=$metsOption.geneDataset | |
13 -gid=$metsOption.geneId | |
14 #if $metsOption.useGeneAnnoCond.useGeneAnno == "y": | |
15 -ga=$metsOption.useGeneAnnoCond.geneAnno | |
16 -gn=$metsOption.useGeneAnnoCond.geneName | |
17 #end if | |
18 -go=$metsOption.genesOption.allGenes | |
19 #if $metsOption.genesOption.allGenes == "geneList": | |
20 -gl=$metsOption.genesOption.relatedGeneList | |
21 #end if | |
22 #if $metsOption.genesOption.allGenes == "path": | |
23 -gkp=$metsOption.genesOption.geneKeggPath | |
24 -mkp=$metsOption.genesOption.metKeggPath | |
25 #end if | |
26 #if $metsOption.genesOption.allGenes == "pana": | |
27 -gka=$metsOption.genesOption.geneKeggAnno | |
28 -gkn=$metsOption.genesOption.geneKeggName | |
29 -p2g=$metsOption.genesOption.path2genes | |
30 -cu=$metsOption.genesOption.cutoff | |
31 -f=$metsOption.genesOption.facSel | |
32 #if $metsOption.genesOption.PANAAnno.usePANAAnno == "yes": | |
33 -p2n=$metsOption.genesOption.PANAAnno.path2names | |
34 #end if | |
35 -o3=$panaOut | |
36 #end if | |
37 -k=$keepX | |
38 -t=$threshold | |
39 -m=$metDataset | |
40 -mid=$metId | |
41 #if $useMetAnnoCond.useMetAnno == "y": | |
42 -ma=$useMetAnnoCond.metAnno | |
43 -mn=$useMetAnnoCond.metName | |
44 #end if | |
45 -mo=$metsOption.allMets | |
46 -mka=$metsOption.metKeggAnno | |
47 #if $metsOption.allMets == "mmc": | |
48 -d=$metsOption.design | |
49 -c=$metsOption.corr | |
50 -sl=$metsOption.sigmaLow | |
51 -sh=$metsOption.sigmaHigh | |
52 -sn=$metsOption.sigmaNum | |
53 -f2=$figure2 | |
54 -o2=$mmcOut | |
55 #end if | |
56 #if $metsOption.allMets == "both": | |
57 -d=$metsOption.design | |
58 -c=$metsOption.corr | |
59 -sl=$metsOption.sigmaLow | |
60 -sh=$metsOption.sigmaHigh | |
61 -sn=$metsOption.sigmaNum | |
62 -f2=$figure2 | |
63 -o2=$mmcOut | |
64 #end if | |
65 -f1=$figure1 | |
66 -o1=$splsOut | |
67 ]]></command> | |
68 <inputs> | |
69 <param name="metDataset" type="data" format="tabular" label="Metabolite Wide Dataset for Integration" help="Select the Metabolite Wide Dataset from your history"/> | |
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"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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70 <param name="metId" type="text" size="30" value="" label="Unique Metabolite FeatureID" help="Name of the column in your Metabolite Wide Dataset that contains unique identifiers."/> |
1 | 71 <conditional name="useMetAnnoCond"> |
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"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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72 <param name="useMetAnno" type="select" label="Use Metabolite Annotation File?" help="You can choose to input a file containing metabolite annotation information (e.g. metabolite names, identifiers, etc.) to use for labeling the output files."> |
1 | 73 <option value="n">No</option> |
74 <option value="y">Yes</option> | |
75 </param> | |
76 <when value="y"> | |
77 <param name="metAnno" type="data" format="tabular" label="Metabolomic Annotation File" help="Select the Metabolomic Annotation File from your history."/> | |
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"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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78 <param name="metName" type="text" size="30" value="" label="Metabolite Names" help="Name of the column in your Metabolomic Annotation Dataset that contains metabolite annotation information."/> |
1 | 79 </when> |
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"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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80 <when value="n" /> |
2c218a253d56
"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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81 </conditional> |
1 | 82 <conditional name="metsOption"> |
83 <param name="allMets" type="select" display="radio" label="Select which option to use for subsetting the Metabolite Wide Dataset" help="Select one of the options above."> | |
84 <option value="generic">By metabolite class -- Uses the 'Name_in_KEGG' column generated from the 'Link Name to KEGGID' tool to subset.</option> | |
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"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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85 <option value="mmc">By MMC pattern -- Runs the SECIMTools MMC tool and uses the tool-generated pattern blocks for subsetting.</option> |
1 | 86 <option value="both">By both metabolite class AND by MMC pattern.</option> |
87 </param> | |
88 <when value="generic"> | |
89 <param name="metKeggAnno" type="data" format="tabular" label="'Metabolite to KEGGID Link' File." help="Select the 'Metabolite to KEGGID Link' File from your history. This file can be generated using the 'Link Name to KEGGID' tool."/> | |
90 <param name="geneDataset" type="data" format="tabular" label="Gene Expression Wide Dataset for Integration" help="Select the Gene Expression Wide Dataset from your history"/> | |
91 <param name="geneId" type="text" size="30" value="" label="Unique Gene FeatureID" help="Name of the column in your Gene Expression Wide Dataset that contains unique identifiers."/> | |
92 <conditional name="useGeneAnnoCond"> | |
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"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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93 <param name="useGeneAnno" type="select" label="Use a Gene Annotation File?" help="You can choose to input a file containing gene annotation information (e.g. gene names, identifiers, etc.) for labeling the output files."> |
1 | 94 <option value="n">No</option> |
95 <option value="y">Yes</option> | |
96 </param> | |
97 <when value="y"> | |
98 <param name="geneAnno" type="data" format="tabular" label="Gene Expression Annotation File" help="Select the Gene Expression Annotation File from your history."/> | |
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"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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99 <param name="geneName" type="text" size="30" value="" label="Gene Names" help="Name of the column in your Gene Expression Annotation Dataset that contains gene annotation information."/> |
1 | 100 </when> |
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"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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101 <when value="n" /> |
2c218a253d56
"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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102 </conditional> |
1 | 103 <conditional name="genesOption"> |
104 <param name="allGenes" type="select" display="radio" label="Select which option to use for subsetting the Gene Expression Wide Dataset" help="Select one of the options above."> | |
105 <option value="all">Include all genes in the Gene Expression Wide Dataset -- no subsetting.</option> | |
106 <option value="geneList">Use a custom tsv file containing specific genes of interest.</option> | |
107 <option value="path">Include genes linked to each metabolite class through common KEGG pathways.</option> | |
108 <option value="pana">Use Metagenes from PANA (PAthway Network Analysis from gene expression data).</option> | |
109 </param> | |
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"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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110 <when value="all" /> |
1 | 111 <when value="geneList"> |
112 <param name="relatedGeneList" type="data" format="tabular" label="Select a Custom Gene List from your history" help="This custom list must consist of a single column of Gene Symbols."/> | |
113 </when> | |
114 <when value="path"> | |
115 <param name="geneKeggPath" type="data" format="tabular" label="Gene Expression KEGG Pathway File" help="Select the Gene Expression KEGG Pathway File from your history. This file can be generated using the 'Add KEGG Pathway Information' tool."/> | |
116 <param name="metKeggPath" type="data" format="tabular" label="Metabolomic KEGG Pathway File" help="Select the Metabolomic KEGG Pathway File from your history. This file can be generated using the 'Add KEGG Pathway Information' tool."/> | |
117 </when> | |
118 <when value="pana"> | |
119 <param name="geneKeggAnno" type="data" format="tabular" label="Gene to KEGGID Link File" help="Select the Gene to KEGGID Link File from your history. This file can be generated from the 'Link Name to KEGGID' tool."/> | |
120 <param name="geneKeggName" type="text" label="Gene Symbol" help="Name of the column in your 'Gene to KEGGID Link File' that contains Gene Symbols."/> | |
121 <param name="path2genes" type="data" format="tabular" label="GeneKEGGID2PathwayID" help="Select the File from your history containing the list of ALL Gene KEGGIDs to Pathway IDs. This file can be generated from the 'Add KEGG Pathway Information' tool."/> | |
122 <param name="facSel" type="select" display="radio" label="Criterion to select components" help="Choose the criterion to select components. Default: single%."> | |
123 <option value="single">single% -- Percent of variability for a given principle component.</option> | |
124 <option value="accum">%accum -- Percent of accumulated variability.</option> | |
125 <option value="abs.val">abs.val -- Absolute value of the variabily for a given principle component.</option> | |
126 <option value="rel.abs">rel.abs -- Fold variability of tot.var/rank(X).</option> | |
127 </param> | |
128 <param name="cutoff" type="float" value="0.20" label="Variability cut-off value" help="Select the variability cut-off value. Default: 0.20"/> | |
129 <conditional name="PANAAnno"> | |
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"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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130 <param name="usePANAAnno" type="select" label="Include Pathway Names in results files and figures?" help="You can choose to input a file containing annotations for the KEGG pathwayIDs."> |
2c218a253d56
"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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131 <option value="no">No</option> |
2c218a253d56
"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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132 <option value="yes">Yes</option> |
2c218a253d56
"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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133 </param> |
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"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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134 <when value="yes"> |
2c218a253d56
"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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135 <param name="path2names" type="data" format="tabular" label="Pathway Names File" help="Select the Pathway Names File from your history. This file can be generated from the 'Add KEGG Pathway Information' tool."/> |
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"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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136 </when> |
2c218a253d56
"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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137 <when value="no" /> |
1 | 138 </conditional> |
139 </when> | |
140 </conditional> | |
141 </when> | |
142 <when value="mmc"> | |
143 <param name="metKeggAnno" type="data" format="tabular" label="Metabolite to KEGGID Link File to Input into MMC" help="Select the Metabolite KEGGID Link File from your history. This file can be generated from the 'Link Name to KEGGID' tool."/> | |
144 <param name="design" type="data" format="tabular" label="Design Dataset" help="Select the Design file to use with your Metabolite KEGGID Link File. This file can be generated using the 'Create: Design, Wide, and Annotation datasets' tool. Note that you need a column called 'sampleID' that contains the names of your samples."/> | |
145 <param name="sigmaLow" type="float" size="6" value="0.05" label="Lower sigma bound" help="Default: 0.05." /> | |
146 <param name="sigmaHigh" type="float" size="6" value="0.50" label="Upper sigma bound" help="Default: 0.50." /> | |
147 <param name="sigmaNum" type="integer" size="6" value="451" label="Number of Sigma values" help="Number of values of sigma to search. Default: 451." /> | |
148 <param name="corr" type="select" value="pearson" label="Correlation method" help="Select correlation method for preliminary correlation before clustering. Default: Pearson." > | |
149 <option value="pearson" selected="true">Pearson</option> | |
150 <option value="kendall" selected="true">Kendall</option> | |
151 <option value="spearman" selected="true">Spearman</option> | |
152 </param> | |
153 <param name="geneDataset" type="data" format="tabular" label="Gene Expression Wide Dataset for Integration" help="Select the Gene Expression Wide Dataset from your history."/> | |
154 <param name="geneId" type="text" size="30" value="" label="Unique Gene FeatureID" help="Name of the column in your Gene Expression Annotation File that contains unique identifiers."/> | |
155 <conditional name="useGeneAnnoCond"> | |
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"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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156 <param name="useGeneAnno" type="select" label="Use Gene Annotation File?" help="You can choose to input a file containing gene annotations (e.g. gene names, identifiers, etc.) for labeling output files."> |
1 | 157 <option value="n">No</option> |
158 <option value="y">Yes</option> | |
159 </param> | |
160 <when value="y"> | |
161 <param name="geneAnno" type="data" format="tabular" label="Gene Expression Annotation File" help="Select the Gene Expression Annotation File from your history."/> | |
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"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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162 <param name="geneName" type="text" size="30" value="" label="Gene Names" help="Name of the column in your Gene Expression Annotation Dataset that contains gene annotations."/> |
1 | 163 </when> |
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"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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164 <when value="n"/> |
2c218a253d56
"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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165 </conditional> |
1 | 166 <conditional name="genesOption"> |
167 <param name="allGenes" type="select" display="radio" label="Select which option to use for subsetting the Gene Dataset" help="Select one of the options above."> | |
168 <option value="all">Include all genes in the Gene Expression Wide Dataset -- no subsetting.</option> | |
169 <option value="geneList">Use a custom tsv file containing specific genes of interest.</option> | |
170 <option value="pana">Use Metagenes from PANA (PAthway Network Analysis from gene expression data).</option> | |
171 </param> | |
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172 <when value="all" /> |
1 | 173 <when value="geneList"> |
174 <param name="relatedGeneList" type="data" format="tabular" label="Select a Custom Gene List from your history" help="This custom list must contain Gene Symbol IDs and must be a single column."/> | |
175 </when> | |
176 <when value="pana"> | |
177 <param name="geneKeggAnno" type="data" format="tabular" label="Gene to KEGGID Link File" help="Select Gene to KEGGID Link File from your history. This file can be generated from the 'Link Name to KEGGID' tool."/> | |
178 <param name="geneKeggName" type="text" label="Gene Symbol" help="Name of the column in your 'Gene to KEGGID Link File' that contains Gene Symbols."/> | |
179 <param name="path2genes" type="data" format="tabular" label="GeneKEGGID2PathwayID" help="Select the File from your history containing the list of ALL Gene KEGGIDs to Pathway IDs. This file can be generated from the 'Add KEGG Pathway Information' tool."/> | |
180 <param name="facSel" type="select" display="radio" label="Criterion to select components" help="Choose the criterion to select components. Default: single%."> | |
181 <option value="single">single% -- Percent of variability for a given principle component.</option> | |
182 <option value="accum">%accum -- Percent of accumulated variability.</option> | |
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"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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183 <option value="abs.val">abs.val -- Absolute value of the variability for a given principle component.</option> |
1 | 184 <option value="rel.abs">rel.abs -- Fold variability of tot.var/rank(X).</option> |
185 </param> | |
186 <param name="cutoff" type="float" value="0.23" label="Variability cut-off value" help="Select the variability cut-off value. Default: 0.23"/> | |
187 <conditional name="PANAAnno"> | |
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188 <param name="usePANAAnno" type="select" label="Include Pathway Names in results files and figures?" help="You can choose to input a file containing annotations for the KEGG pathway IDs."> |
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"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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189 <option value="no">No</option> |
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"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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190 <option value="yes">Yes</option> |
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"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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191 </param> |
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"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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192 <when value="yes"> |
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"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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193 <param name="path2names" type="data" format="tabular" label="Pathway Names File" help="Select the Pathway Names File from your history. This file can be generated from the 'Add KEGG Pathway Information' tool."/> |
2c218a253d56
"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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194 </when> |
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"planemo upload for repository https://github.com/secimTools/gait-gm/tree/main/galaxy commit 758394addb95b09e794132a23a1f7e95ba39df0b"
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195 <when value="no" /> |
1 | 196 </conditional> |
197 </when> | |
198 </conditional> | |
199 </when> | |
200 <when value="both"> | |
201 <param name="metKeggAnno" type="data" format="tabular" label="Metabolite to KEGGID Link File" help="Select the Metabolite KEGGID Link File from your history.his file can be generated from the 'Link Name to KEGGID' tool."/> | |
202 <param name="design" type="data" format="tabular" label="Design File" help="Select the Design file to use with your Metabolite KEGGID Link File. This file can be generated using the 'Create: Design, Wide, and Annotation datasets' tool. Note that you need a 'sampleID' column."/> | |
203 <param name="sigmaLow" type="float" size="6" value="0.05" label="Lower sigma bound" help="Default: 0.05." /> | |
204 <param name="sigmaHigh" type="float" size="6" value="0.50" label="Upper sigma bound" help="Default: 0.50." /> | |
205 <param name="sigmaNum" type="integer" size="6" value="451" label="Number of Sigma values" help="Number of values of sigma to search. Default: 451." /> | |
206 <param name="corr" type="select" value="pearson" label="Correlation method" help="Select correlation method for preliminary correlation prior to clustering. Default: Pearson." > | |
207 <option value="pearson" selected="true">Pearson</option> | |
208 <option value="kendall" selected="true">Kendall</option> | |
209 <option value="spearman" selected="true">Spearman</option> | |
210 </param> | |
211 <param name="geneDataset" type="data" format="tabular" label="Gene Expression Wide Dataset for Integration" help="Select Gene Expression Wide Dataset from your history"/> | |
212 <param name="geneId" type="text" size="30" value="" label="Unique Gene FeatureID" help="Name of the column in your Gene Expression Annotation File that contains unique identifiers."/> | |
213 <conditional name="useGeneAnnoCond"> | |
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214 <param name="useGeneAnno" type="select" label="Use a Gene Annotation File?" help="You can choose to input a file containing gene annotations (e.g. gene names, identifiers, etc.) to use for labeling output files."> |
1 | 215 <option value="n">No</option> |
216 <option value="y">Yes</option> | |
217 </param> | |
218 <when value="y"> | |
219 <param name="geneAnno" type="data" format="tabular" label="Gene Expression Annotation File" help="Select the Gene Expression Annotation File from your history."/> | |
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220 <param name="geneName" type="text" size="30" value="" label="Gene Names" help="Name of the column in your Gene Expression Annotation Dataset that contains gene annotations."/> |
1 | 221 </when> |
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222 <when value="n" /> |
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223 </conditional> |
1 | 224 <conditional name="genesOption"> |
225 <param name="allGenes" type="select" display="radio" label="Gene Dataset Subsetting Option" help="Select one of the following."> | |
226 <option value="all">Include all genes in the Gene Expression Wide Dataset -- no subsetting.</option> | |
227 <option value="geneList">Upload a custion list containing specific genes of interest.</option> | |
228 <option value="pana">Use Metagenes (PANA Approach).</option> | |
229 </param> | |
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230 <when value="all" /> |
1 | 231 <when value="geneList"> |
232 <param name="relatedGeneList" type="data" format="tabular" label="Select a Custom Gene List from your history" help="The list must consist of a single column of Gene Symbols."/> | |
233 </when> | |
234 <when value="pana"> | |
235 <param name="geneKeggAnno" type="data" format="tabular" label="Gene to KEGGID Link File" help="Select Gene to KEGGID Link File from your history. This file can be generated from the 'Link Name to KEGGID' tool."/> | |
236 <param name="geneKeggName" type="text" label="Gene Symbol" help="Name of the column in your 'Gene to KEGGID Link File' that contains Gene Symbols."/> | |
237 <param name="path2genes" type="data" format="tabular" label="Gene Expression KEGG Pathway File" help="Select the File from your history that contains the list of ALL Gene KEGGIDs to PathwayIDs. This file can be generated from the 'Add KEGG Pathway Information' tool."/> | |
238 <param name="facSel" type="select" display="radio" label="Criterion to select components" help="Choose the criterion to select components. Default: single%."> | |
239 <option value="single">single% -- Percent of variability for a given principle component.</option> | |
240 <option value="accum">%accum -- Percent of accumulated variability.</option> | |
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241 <option value="abs.val">abs.val -- Absolute value of the variability for a given principle componenet.</option> |
1 | 242 <option value="rel.abs">rel.abs -- Fold variability of tot.var/rank(X).</option> |
243 </param> | |
244 <param name="cutoff" type="float" value="0.23" label="Variability cut-off value" help="Select the variability cut-off value. Default: 0.23"/> | |
245 <conditional name="PANAAnno"> | |
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246 <param name="usePANAAnno" type="select" label="Include Pathway Names in results files and figures?" help="You can choose to input a file containing annotations for the KEGG pathwayIDs."> |
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247 <option value="no">No</option> |
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248 <option value="yes">Yes</option> |
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249 </param> |
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250 <when value="yes"> |
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251 <param name="path2names" type="data" format="tabular" label="Pathway Names File" help="Select the Pathway Names File from your history. This file can be generated from the 'Add KEGG Pathway Information' tool."/> |
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252 </when> |
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253 <when value="no" /> |
1 | 254 </conditional> |
255 </when> | |
256 </conditional> | |
257 </when> | |
258 </conditional> | |
259 <param name="keepX" type="integer" size="30" value="10" label="Number of Genes to Keep in the Model" help="Enter the number of genes to keep for each component in the sPLS analysis."/> | |
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260 <param name="threshold" type="float" size="30" value="0.8" label="Threshold" help="Correlations under this threshold will NOT be included in the output file."/> |
1 | 261 </inputs> |
262 <outputs> | |
263 <data format="pdf" name="figure1" label="${tool.name} on ${on_string}: sPLS Figure"/> | |
264 <data format="tabular" name="splsOut" label="${tool.name} on ${on_string}: sPLS Correlation Table"/> | |
265 <data format="pdf" name="figure2" label="${tool.name} on ${on_string}: MMC Figure"> | |
266 <filter>(metsOption['allMets'] == 'mmc') or (metsOption['allMets'] == 'both')</filter> | |
267 </data> | |
268 <data format="tabular" name="mmcOut" label="${tool.name} on ${on_string}: MMC Output Table"> | |
269 <filter>(metsOption['allMets'] == 'mmc') or (metsOption['allMets'] == 'both')</filter> | |
270 </data> | |
271 <data format="tabular" name="panaOut" label="${tool.name} on ${on_string}: PANA Output Table"> | |
272 <filter>(metsOption['genesOption']['allGenes'] == 'pana')</filter> | |
273 </data> | |
274 </outputs> | |
275 <tests> | |
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276 <!-- sPLS_lzh --> |
1 | 277 <test> |
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278 <param name="metDataset" value="metabolite_wide_dataset.tsv"/> |
1 | 279 <param name="metId" value="UniqueID"/> |
280 <param name="allMets" value="generic"/> | |
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281 <param name="metKeggAnno" value="metabolite_to_keggId_link.tsv"/> |
1 | 282 <param name="metName" value="MetName"/> |
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283 <param name="geneDataset" value="gene_wide_dataset.tsv"/> |
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284 <param name="geneId" value="UniqueID"/> |
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285 <param name="allGenes" value="pana"/> |
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286 <param name="geneKeggAnno" value="gene_to_keggId_link.tsv"/> |
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287 <param name="geneKeggName" value="GeneSymbol"/> |
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288 <param name="path2names" value="pathwayId2pathwayNames.tsv"/> |
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289 <param name="path2genes" value="geneKeggId2pathwayId.tsv"/> |
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290 <param name="keepX" value="10"/> |
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291 <param name="threshold" value="0.8"/> |
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292 <param name="cutoff" value="0.23" /> |
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293 <param name="facSel" value="single" /> |
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294 <output name="splsOut" file="spls_correlation.tsv" compare="diff" lines_diff="1000"/> |
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295 <output name="figure1" file="spls_figure.pdf" compare="sim_size" delta="1000000"/> |
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296 <output name="panaOut" file="spls_pana_outputTable.tsv" compare="diff" lines_diff="30000"/> |
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297 </test> |
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298 <!-- sPLS_met_generic_gene_all --> |
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299 <test> |
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300 <param name="metDataset" value="metabolite_wide_dataset.tsv"/> |
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301 <param name="metId" value="UniqueID"/> |
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302 <param name="allMets" value="generic"/> |
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303 <param name="metKeggAnno" value="metabolite_to_keggId_link.tsv"/> |
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304 <param name="metName" value="MetName"/> |
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305 <param name="geneDataset" value="gene_wide_dataset.tsv"/> |
1 | 306 <param name="geneId" value="UniqueID"/> |
307 <param name="allGenes" value="all"/> | |
308 <param name="keepX" value="10"/> | |
309 <param name="threshold" value="0.8"/> | |
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310 <param name="cutoff" value="0.20" /> |
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311 <param name="facSel" value="single" /> |
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312 <output name="splsOut" file="spls_correlation_generic_all.tsv" compare="diff" lines_diff="1000"/> |
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313 <output name="figure1" file="spls_figure_generic_all.pdf" compare="sim_size" delta="1000000"/> |
1 | 314 </test> |
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315 <!-- sPLS_met_mmc_gene_pana --> |
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316 <test> |
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317 <param name="metDataset" value="metabolite_wide_dataset.tsv"/> |
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318 <param name="metId" value="UniqueID"/> |
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319 <param name="allMets" value="mmc"/> |
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320 <param name="metAnno" value="metabolite_annotation.tsv"/> |
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321 <param name="metKeggAnno" value="metabolite_to_keggId_link.tsv"/> |
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322 <param name="metName" value="MetName"/> |
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323 <param name="design" value="gene_design.tsv"/> |
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324 <param name="corr" value="pearson"/> |
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325 <param name="sigmaLow" value="0.05"/> |
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326 <param name="sigmaHigh" value="0.50"/> |
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327 <param name="sigmaNum" value="451"/> |
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328 <param name="geneDataset" value="gene_wide_dataset.tsv"/> |
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329 <param name="geneId" value="UniqueID"/> |
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330 <param name="allGenes" value="pana"/> |
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331 <param name="geneKeggAnno" value="gene_to_keggId_link.tsv"/> |
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332 <param name="geneKeggName" value="GeneSymbol"/> |
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333 <param name="path2genes" value="geneKeggId2pathwayId.tsv"/> |
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334 <param name="path2names" value="gene_kegg_pathway.tsv"/> |
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335 <param name="keepX" value="5"/> |
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336 <param name="threshold" value="0.8"/> |
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337 <param name="cutoff" value="0.20" /> |
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338 <output name="splsOut" file="integration_mmc_pana_genes_sPLS_output.tsv" compare="diff" lines_diff="100000"/> |
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339 <output name="figure1" file="integration_mmc_pana_genes_sPLS_fig.pdf" compare="sim_size" delta="10000000"/> |
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340 <output name="figure2" file="integration_mmc_pana_genes_MMC_heatmap.pdf" compare="sim_size" delta="10000000"/> |
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341 <output name="mmcOut" file="integration_mmc_pana_genes_MMC_output.tsv" compare="diff" lines_diff="100000"/> |
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342 <output name="panaOut" file="integration_mmc_pana_genes_PANA_output.tsv" compare="diff" lines_diff="100000"/> |
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343 </test> |
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344 |
1 | 345 </tests> |
346 <help><![CDATA[ | |
347 | |
348 **Tool Description** | |
349 | |
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350 NOTE: The parameters you select are data dependent. |
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351 |
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352 This tool carries out the integrated analysis of metabolite and gene expression data. Here, metabolite data are considered the dependent variable |
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353 and genes the explanatory variable. The tool allows for several combinations of metabolite and gene models. A note of caution: a complete metabolite |
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354 and gene expression dataset with no filtering will be challenging to interpret using this tool. |
1 | 355 |
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356 We recommend that both gene expression and metabolite datasets be reduced to reflect a common biological hypothesis before running this tool. For example, |
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357 metabolite data can be subset by class (i.e. using the 'Name_in_KEGG' column generated from the 'Link Name to KEGGID' tool). Users who want to include |
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358 similarly behaving compounds without regard to identification or type of compound can estimate modules with the Modulated Modularity Clustering (MMC) tool |
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359 (Stone and Ayroles 2009). Each module can be examined separately. Finally, metabolite data can be reduced by using both metabolite class and the MMC tool. |
1 | 360 Similarly, gene expression data can be reduced in scope by uploading and using a custom list of genes of interest or by using metagenes as implemented in PANA |
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361 (Ponzoni et al. 2014). |
1 | 362 |
363 1) Classes of metabolites can be modeled as a function of metagenes. | |
364 2) Classes of metabolites can be modeled as a function of a set of individual genes. | |
365 3) Unbiased clusters of metabolites can be modeled as a function of metagenes | |
366 4) Unbiased clusters of metabolites can be modeled as a function of a set of individual genes. | |
367 | |
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368 The tool executes a partial least squares regression with variable selection (sparse PLS, sPLS) as implemented in the 'mixOmics' package (Rohart F., Gautier, B, Singh, |
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369 A and Lê Cao, K. A. mixOmics: an R package for ‘omics feature selection and multiple data integration. On bioRxiv). The mixomics sPLS function is run in ‘classic mode’ |
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370 (http://mixomics.org/methods/spls/) with the number of components included in the model set to 2. In addition, the user selects the number of variables (genes) for |
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371 each component to use in model construction. |
1 | 372 |
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373 This tool needs at least 1 subset with a minimum number of 3 metabolites to run properly. If the user selects subset metabolites by class and no metabolite groups are |
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374 identified or small metabolite groups with less than 3 members are found, the tool will stop and a warning message will be generated to try the MMC option instead. |
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375 Similarly, if the user selects subset metabolites using MMC clusters and there are no clusters with at least 3 metabolites, the tool will stop and a warning message |
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376 will be generated to try the 'by class’ option instead. |
1 | 377 |
378 -------------------------------------------------------------------------------- | |
379 | |
380 **INPUT** | |
381 | |
382 **Please see the UserGuide for more details regarding tool inputs and options.** | |
383 | |
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384 **Metabolite Wide Dataset** |
1 | 385 A wide formatted dataset that contains measurements for each sample (samples are in columns): |
386 | |
387 +-----------+---------+---------+---------+-----+ | |
388 | FeatureID | sample1 | sample2 | sample3 | ... | | |
389 +===========+=========+=========+=========+=====+ | |
390 | met_one | 10 | 20 | 10 | ... | | |
391 +-----------+---------+---------+---------+-----+ | |
392 | met_two | 5 | 22 | 30 | ... | | |
393 +-----------+---------+---------+---------+-----+ | |
394 | met_three | 30 | 27 | 2 | ... | | |
395 +-----------+---------+---------+---------+-----+ | |
396 | met_four | 32 | 17 | 8 | ... | | |
397 +-----------+---------+---------+---------+-----+ | |
398 | ... | ... | ... | ... | ... | | |
399 +-----------+---------+---------+---------+-----+ | |
400 | |
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401 **Unique Metabolite FeatureID** |
1 | 402 Name of the column in your Metabolite Wide Dataset that contains unique identifiers. |
403 | |
404 **Optional - Metabolite Annotation File** | |
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405 A wide format dataset containing metabolite descriptor information (e.g. metabolite names, m/z ratios). The user can choose a column in the Annotation File for labeling output files. |
1 | 406 |
407 **Optional - Metabolite Names** | |
408 Column name in the Metabolite Annotation File to use for labeling output files. | |
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409 |
1 | 410 **Data reduction (subsetting) of Metabolite Data** |
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411 1) By metabolite class - uses a pre-defined grouping of metabolites based on the 'Name_in_KEGG' column in the Metabolite to KEGGID Link File. |
1 | 412 2) By MMC pattern - runs the SECIMTools MMC tool and uses the tool-generated pattern blocks for subsetting. Please see Stone and Ayroles (2009) for MMC options. |
413 3) By both metabolite class AND MMC pattern | |
414 | |
415 **Metabolite to KEGGID Link File** | |
416 This file MUST contain a column called 'Name_in_KEGG' and can be generated using the 'Link Name to KEGGID' tool. | |
417 | |
418 **Gene Expression Wide Dataset** | |
419 A wide formatted gene expression dataset that contains measurements for each sample: | |
420 | |
421 +------------+---------+---------+---------+-----+ | |
422 | FeatureID | sample1 | sample2 | sample3 | ... | | |
423 +============+=========+=========+=========+=====+ | |
424 | one | 10 | 20 | 10 | ... | | |
425 +------------+---------+---------+---------+-----+ | |
426 | two | 5 | 22 | 30 | ... | | |
427 +------------+---------+---------+---------+-----+ | |
428 | three | 30 | 27 | 2 | ... | | |
429 +------------+---------+---------+---------+-----+ | |
430 | four | 32 | 17 | 8 | ... | | |
431 +------------+---------+---------+---------+-----+ | |
432 | ... | ... | ... | ... | ... | | |
433 +------------+---------+---------+---------+-----+ | |
434 | |
435 **Unique Gene FeatureID** | |
436 Name of the column in your Gene Expression Wide Dataset that contains unique gene identifiers. | |
437 | |
438 **Optional - Gene Annotation File** | |
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439 A wide format dataset containing gene annotation information (e.g. gene names). The user can choose a column in the Annotation File for labeling output files. |
1 | 440 |
441 **Optional - Gene Names** | |
442 Column name in the Gene Annotation File to use for labeling output files. | |
443 | |
444 **Data reduction (subsetting) of Gene Expression Data** | |
445 1) No subsetting - include all genes in the Gene Expression Wide Dataset | |
446 2) Use a custom tsv file containing specific genes of interest - select a custom gene list from your history | |
447 3) Include genes linked to each metabolite class through common KEGG pathways | |
448 4) Use Metagenes from PANA (PAthway Network Analysis from gene expression data) | |
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449 |
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450 **Gene Expression KEGG Pathway File** |
1 | 451 Contains links between gene symbols and KEGG Pathways. Can be generated using the 'Add KEGG Pathway Information' tool |
452 | |
453 **Metabolomic KEGG Pathway File** | |
454 Contains links between metabolites and KEGG Pathways. Can be generated using the 'Add KEGG Pathway Information' tool | |
455 | |
456 **Gene to KEGGID Link File** | |
457 Contains links between gene symbols and KEGGIDs. | |
458 | |
459 **Gene Symbol** | |
460 Name of the column in your Gene to KEGGID Link File that contains gene symbols | |
461 | |
462 **GeneKEGGID2PathwayID** | |
463 Contains KEGG links between gene KEGGIDs and KEGG PathwayIDs. Can be generated from the 'Add KEGG Pathway Information' tool | |
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464 |
1 | 465 **Number of Genes to Keep in Model** |
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466 Default: 10. This is the number of genes to keep for each principle component in the sPLS analysis. |
1 | 467 |
468 **Threshold** | |
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469 Default: 0.8. Correlations less than this value will NOT be included in the output files. |
1 | 470 |
471 -------------------------------------------------------------------------------- | |
472 | |
473 **OUTPUT** | |
474 | |
475 **For metabolite reduction by metabolite class and all genes:** | |
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476 (1) A PDF containing a sPLS figure for each metabolite class. |
1 | 477 (2) A sPLS Correlation TSV file containing the correlations for each metabolite-gene pair and what subset (metabolite class) the pair locate to. |
478 | |
479 **For metabolite reduction by MMC the following files will be output in addition to files (1) and (2) above** | |
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480 (3) A MMC PDF Figure containing unsorted, sorted and sorted-smoothed heatmaps of the variance-covariance matrices |
1 | 481 (4) A MMC Output TSV file containing algorithm summaries in the following columns: |
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482 |
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483 - Unique metabolite featureID |
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484 - Module: Contains the module number for each feature calculated by the MMC tool. |
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485 - Entry Index: Contains the original order of the names of the rows of the input Metabolite Wide Dataset. |
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486 - Degree: Average of the absolute values of correlations for the given element in a block to other elements within that block. |
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487 - Average Degree: Average values of the degrees computed above across all elements within the given block. |
1 | 488 |
489 **For subsetting genes by generating metagenes using PANA the following files will be output in addition to files (1) and (2) above** | |
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490 (5) A PANA Output TSV table containing associations between gene symbols and KEGG pathways. |
1 | 491 |
492 ]]> | |
493 </help> | |
494 <citations> | |
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495 <citation type="bibtex">@article{stone2009mmc, |
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496 title={Modulated Modularity Clustering as an Exploratory Tool for Functional Genomic Inference}, |
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497 author={Stone, EA and Ayroles, JF}, |
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498 journal={PLOS Genetics}, |
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499 year={2009}, |
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500 }</citation> |
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501 <citation type="bibtex">@article{ponzoni2014pathway, |
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502 title={Pathway network inference from gene expression data}, |
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503 author={Ponzoni, Ignacio and Nueda, Mar{\'\i}a Jos{\'e} and Tarazona, Sonia and G{\"o}tz, Stefan and Montaner, David and Dussaut, Julieta Sol and Dopazo, Joaqu{\'\i}n and Conesa, Ana}, |
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504 journal={BMC Systems Biology}, |
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505 volume={8}, |
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506 number={2}, |
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507 pages={S7}, |
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508 year={2014}, |
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509 publisher={BioMed Central} |
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510 }</citation> |
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511 <citation type="bibtex">@article{rohart2017mixomics, |
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512 title={mixOmics: an R package for Omics feature selection and multiple data integration}, |
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513 author={Rohart, F and Gautier, B and singh, A and L{\^e} Cao, K-A.}, |
1 | 514 journal={R package}, |
2
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515 year={2017} |
1 | 516 }</citation> |
517 <citation type="bibtex">@ARTICLE{Kirpich17secimtools, | |
518 author = {Alexander S. Kirpich, Miguel Ibarra, Oleksandr Moskalenko, Justin M. Fear, Joseph Gerken, Xinlei Mi, Ali Ashrafi, Alison M. Morse, Lauren M. McIntyre}, | |
519 title = {SECIMTools: A suite of Metabolomics Data Analysis Tools}, | |
520 journal = {BMC Bioinformatics}, | |
2
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521 year = {2018} |
1 | 522 }</citation> |
2
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523 <citation type="bibtex">@article{Mor2021GaitGM, |
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524 title={GAIT-GM integrative cross-omics analyses reveal cholinergic defects in a C. elegans model of Parkinson's disease}, |
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525 author={Mor, DE and Huertas, F and Morse, AM and Kaletsky, R and Murphy, CT and Kalia, V and Miller, GW and Moskalenko, O and Conesa, A and McIntyre, LM}, |
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526 journal={BMC Genomics}, |
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527 year={submitted}, |
1 | 528 }</citation> |
529 </citations> | |
530 </tool> |