changeset 4:141a9288be9c draft

planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/cardinal commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d
author galaxyp
date Fri, 22 Mar 2019 08:12:42 -0400
parents f172efe92629
children ed9ed1e6cca2
files macros.xml preprocessing.xml static/images/classification_overview.png test-data/Example_Processed.imzML test-data/QC_analyze75.pdf test-data/QC_empty_spectra.pdf test-data/QC_imzml.pdf test-data/QC_rdata.pdf test-data/features_test2.tabular test-data/features_test4.tabular test-data/features_test6.tabular test-data/features_test7.tabular test-data/test1.pdf test-data/test2.pdf test-data/test2.rdata test-data/test3.pdf test-data/test4.pdf test-data/test4.rdata test-data/test5.pdf test-data/test6.pdf test-data/test6.rdata test-data/test7.pdf test-data/test7.rdata
diffstat 23 files changed, 32711 insertions(+), 397 deletions(-) [+]
line wrap: on
line diff
--- a/macros.xml	Thu Feb 28 09:27:06 2019 -0500
+++ b/macros.xml	Fri Mar 22 08:12:42 2019 -0400
@@ -99,6 +99,7 @@
             #if str($processed_cond.processed_file) == "processed":
                 msidata <- readImzML('infile', mass.accuracy=$processed_cond.accuracy, units.accuracy = "$processed_cond.units")
                 centroided(msidata) = $centroids
+                iData(msidata) = iData(msidata)[]
             #else
                 msidata <- readImzML('infile')
                 centroided(msidata) = $centroids
@@ -129,14 +130,16 @@
         minimumy = min(coord(msidata)[,2])
         maximumy = max(coord(msidata)[,2])
         ## Range of intensities
-        minint = round(min(spectra(msidata)[], na.rm=TRUE), digits=2)
-        maxint = round(max(spectra(msidata)[], na.rm=TRUE), digits=2)
+        minint = round(min(spectra(msidata), na.rm=TRUE), digits=2)
+        maxint = round(max(spectra(msidata), na.rm=TRUE), digits=2)
         ## Number of intensities > 0, for if conditions
-        npeaks= sum(spectra(msidata)[]>0, na.rm=TRUE)
+        npeaks= sum(spectra(msidata)>0, na.rm=TRUE)
+        ## Number of NA in spectra matrix
+        NAcount = sum(is.na(spectra(msidata)))
         ## Number of NA in spectra matrix
-        NAcount = sum(is.na(spectra(msidata)[]))
-        ## Number of NA in spectra matrix
-        infcount = sum(is.infinite(spectra(msidata)[]))
+        infcount = sum(is.infinite(spectra(msidata)))
+        ## Number of duplicated coordinates
+        dupl_coord = sum(duplicated(coord(msidata)))
 
         properties = c("Number of m/z features",
                        "Range of m/z values",
@@ -145,7 +148,8 @@
                        "Range of y coordinates",
                        "Range of intensities", 
                        "Number of NA intensities",
-                       "Number of Inf intensities")
+                       "Number of Inf intensities", 
+                       "Number of duplicated coordinates")
 
         values = c(paste0(maxfeatures), 
                    paste0(minmz, " - ", maxmz), 
@@ -154,7 +158,8 @@
                    paste0(minimumy, " - ", maximumy), 
                    paste0(minint, " - ", maxint), 
                    paste0(NAcount), 
-                   paste0(infcount))
+                   paste0(infcount), 
+                   paste0(dupl_coord))
 
         property_df = data.frame(properties, values)
     ]]></token>
@@ -229,7 +234,7 @@
     <xml name="reading_msidata">
         <param name="infile" type="data" format="imzml,rdata,analyze75"
                label="MSI data"
-                help="Input file as imzML (composite upload), or Cardinal MSImageSet saved as RData (regular upload)"/>
+                help="Input file as imzML (composite upload), Analyze7.5 (composite upload) or Cardinal MSImageSet saved as RData (regular upload)"/>
         <param name="centroids" type="boolean" label="Centroided input" help="Choose Yes if peak detection has already been done." truevalue="TRUE" falsevalue="FALSE"/>
         <conditional name="processed_cond">
             <param name="processed_file" type="select" label="Processed imzML file" help="Choose no if your input is an Analyze7.5 or continuous imzML file">
--- a/preprocessing.xml	Thu Feb 28 09:27:06 2019 -0500
+++ b/preprocessing.xml	Fri Mar 22 08:12:42 2019 -0400
@@ -1,4 +1,4 @@
-<tool id="cardinal_preprocessing" name="MSI preprocessing" version="@VERSION@.2">
+<tool id="cardinal_preprocessing" name="MSI preprocessing" version="@VERSION@.3">
     <description>
         mass spectrometry imaging preprocessing
     </description>
@@ -39,8 +39,9 @@
 
 @READING_MSIDATA@
 
+@READING_MSIDATA_INRAM@  ###change out
+
 ## remove duplicated coordinates, otherwise peak picking and log2 transformation will fail
-print(paste0(sum(duplicated(coord(msidata)[,1:2])), " duplicated coordinates were removed"))
 msidata <- msidata[,!duplicated(coord(msidata)[,1:2])]
 
 
@@ -131,6 +132,12 @@
                 print('sgolay smoothing')
 
                 msidata = smoothSignal(msidata, method="$method.methods_conditional.methods_for_smoothing.smoothing_method", window=$method.methods_conditional.window_smoothing, order = $method.methods_conditional.methods_for_smoothing.order_of_filters)
+
+                ## if selected replace negative intensities with zero
+                #if $method.methods_conditional.methods_for_smoothing.replace_negatives:
+                    spectra(msidata)[spectra(msidata)<0] = 0
+                #end if
+
             #elif str($method.methods_conditional.methods_for_smoothing.smoothing_method) == 'ma':
                 print('moving average smoothing')
 
@@ -268,10 +275,8 @@
 
                 ## optional: replace NA with 0
                 #if $method.methods_conditional.methods_for_reduction.replace_NA_bin:
-                    ## binning seems to create normal R matrix but to be sure:
-                    iData(msidata) <- iData(msidata)[]
                     ## count and replace NAs
-                    print(paste0("Number of NA that were set to zero after binning:",sum(is.na(spectra(msidata)[]))))
+                    print(paste0("Number of NA that were set to zero after binning:",sum(is.na(spectra(msidata)))))
                     spectra(msidata)[is.na(spectra(msidata))] = 0 
                 #end if
 
@@ -316,13 +321,13 @@
             print('Transformation')
 
             ## convert data into R matrix what brings it automatically into memory and can take some take but next steps need R matrix
-            iData(msidata) <- iData(msidata)[]
+            ##iData(msidata) <- iData(msidata)[]
 
             #if str( $method.methods_conditional.transf_conditional.trans_type) == 'log2':
                 print('log2 transformation')
 
                 ## replace 0 with NA to prevent Inf
-                spectra_df = spectra(msidata)[]
+                spectra_df = spectra(msidata)[] ## convert into R matrix
                 spectra_df[spectra_df ==0] = NA
                 print(paste0("Number of 0 which were converted into NA:",sum(is.na(spectra_df))))
                 spectra(msidata) = spectra_df
@@ -330,13 +335,13 @@
                 spectra(msidata) = log2(spectra(msidata))
                 ## optional: replace NA with 0
                 #if $method.methods_conditional.transf_conditional.replace_NA_trans:
-                    spectra(msidata)[][is.na(spectra(msidata)[])] = 0
+                    spectra(msidata)[is.na(spectra(msidata))] = 0
                 #end if
 
             #elif str( $method.methods_conditional.transf_conditional.trans_type) == 'sqrt':
                 print('squareroot transformation')
 
-                spectra(msidata)[] = sqrt(spectra(msidata)[])
+                spectra(msidata) = sqrt(spectra(msidata)[])
 
            #end if
 
@@ -417,11 +422,12 @@
                         </param>
                         <when value="gaussian">
                             <param name="sd_gaussian" type="float" value="2"
-                                   label="The standard deviation for the Gaussian kernel (window/sd)"/>
+                                   label="The standard deviation for the Gaussian kernel. Default = window/4"/>
                         </when>
                         <when value="sgolay">
                             <param name="order_of_filters" type="integer" value="3"
                                    label="The order of the smoothing filter, must be smaller than window size"/>
+                            <param name="replace_negatives" type="boolean" label="Replace negative intensities with 0" truevalue="TRUE" falsevalue="FALSE" checked="True" help="Savitzky golay smoothing can introduce negative intensity values it is recommended to replace them with zero"/>
                         </when>
                         <when value="ma">
                             <param name="coefficients_ma_filter" type="float" value="1"
@@ -516,7 +522,7 @@
                                     <option value="mean" selected="True">mean</option>
                                     <option value="sum">sum</option>
                             </param>
-                            <param name="replace_NA_bin" type="boolean" label="Replace NA with 0" truevalue="TRUE" falsevalue="FALSE" help="Binning can introduce NAs, should they be replaced with 0"/>
+                            <param name="replace_NA_bin" type="boolean" label="Replace NA with 0" truevalue="TRUE" falsevalue="FALSE" checked="True" help="Binning can introduce NAs, should they be replaced with 0"/>
                         </when>
                         <when value="resample">
                             <param name="resample_step" type="float" value="1"
@@ -550,7 +556,7 @@
                             <option value="sqrt">sqrt</option>
                         </param>
                             <when value="log2">
-                                <param name="replace_NA_trans" type="boolean" label="Replace NA with 0" truevalue="TRUE" falsevalue="FALSE" help="0 values are set to NA before log2 transformation, after transformation they can be set back to 0"/>
+                                <param name="replace_NA_trans" type="boolean" label="Replace NA with 0" truevalue="TRUE" falsevalue="FALSE" checked="True" help="0 values are set to NA before log2 transformation, after transformation they can be set back to 0"/>
                             </when>
                             <when value="sqrt"/>
                     </conditional>
@@ -559,8 +565,8 @@
         </repeat>
         <param name="imzml_output" type="select" display = "radio" optional = "False"
                label="Output format" help= "Choose the output format">
-                <option value="imzml_format" selected="True">imzML</option>
-                <option value="rdata_format">RData</option>
+                <option value="imzml_format" >imzML</option>
+                <option value="rdata_format" selected="True" >RData</option>
         </param>
     </inputs>
     <outputs>
@@ -763,7 +769,7 @@
 **Output**
 
 - MSI data as imzML file or .RData (can be read with the Cardinal package in R)
-- pdf with key values and average mass spectra after each processing step
+- pdf with key values and four random mass spectra after each processing step
 
         ]]>
     </help>
Binary file static/images/classification_overview.png has changed
--- a/test-data/Example_Processed.imzML	Thu Feb 28 09:27:06 2019 -0500
+++ b/test-data/Example_Processed.imzML	Fri Mar 22 08:12:42 2019 -0400
@@ -1,373 +1,380 @@
-<?xml version="1.0" encoding="ISO-8859-1"?>
-<mzML xmlns="http://psi.hupo.org/ms/mzml" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://psi.hupo.org/ms/mzml http://psidev.info/files/ms/mzML/xsd/mzML1.1.0_idx.xsd" version="1.1">
-  <cvList count="3">
-    <cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" version="1.3.1" URI="http://psidev.info/ms/mzML/psi-ms.obo"/>
-    <cv id="UO" fullName="Unit Ontology" version="1.15" URI="http://obo.cvs.sourceforge.net/obo/obo/ontology/phenotype/unit.obo"/>
-    <cv id="IMS" fullName="Imaging MS Ontology" version="0.9.1" URI="http://www.maldi-msi.org/download/imzml/imagingMS.obo"/>
-  </cvList>
-  <fileDescription>
-    <fileContent>
-      <cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value=""/>
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-      <cvParam cvRef="IMS" accession="IMS:1000031" name="processed" value=""/>
-    </fileContent>
-    <sourceFileList count="1">
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-      <cvParam cvRef="MS" accession="MS:1000586" name="contact name" value="Thorsten Schramm"/>
-      <cvParam cvRef="MS" accession="MS:1000590" name="contact organization" value="Institut für Anorganische und Analytische Chemie"/>
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Binary file test-data/QC_analyze75.pdf has changed
Binary file test-data/QC_empty_spectra.pdf has changed
Binary file test-data/QC_imzml.pdf has changed
Binary file test-data/QC_rdata.pdf has changed
--- a/test-data/features_test2.tabular	Thu Feb 28 09:27:06 2019 -0500
+++ b/test-data/features_test2.tabular	Fri Mar 22 08:12:42 2019 -0400
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--- a/test-data/features_test4.tabular	Thu Feb 28 09:27:06 2019 -0500
+++ b/test-data/features_test4.tabular	Fri Mar 22 08:12:42 2019 -0400
@@ -99,3 +99,8057 @@
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--- a/test-data/features_test6.tabular	Thu Feb 28 09:27:06 2019 -0500
+++ b/test-data/features_test6.tabular	Fri Mar 22 08:12:42 2019 -0400
@@ -19,3 +19,8137 @@
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--- a/test-data/features_test7.tabular	Thu Feb 28 09:27:06 2019 -0500
+++ b/test-data/features_test7.tabular	Fri Mar 22 08:12:42 2019 -0400
@@ -99,3 +99,8057 @@
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