maldi_quant_peak_detection: maldi_quant_peakdetection.xml annotate

annotate maldi_quant_peakdetection.xml @ 5:e66f552a3c47 draft

"planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e"

author	galaxyp
date	Thu, 19 Mar 2020 18:09:47 -0400
parents	e9300ef37403
children	d286ff4600dd

rev	line source
5 e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	1 <tool id="maldi_quant_peak_detection" name="MALDIquant peak detection" version="@VERSION@.5">
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	2 <description>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	3 Peak detection, binning and filtering for mass-spectrometry imaging data
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	4 </description>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	5 <macros>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	6 <import>maldi_macros.xml</import>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	7 </macros>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	8 <expand macro="requirements"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	9 <command detect_errors="exit_code">
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	10 <![CDATA[
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	11 #if $infile.ext == 'imzml'
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	12 cp '${infile.extra_files_path}/imzml' infile.imzML &&
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	13 cp '${infile.extra_files_path}/ibd' infile.ibd &&
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	14 #elif $infile.ext == 'analyze75'
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	15 cp '${infile.extra_files_path}/hdr' infile.hdr &&
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	16 cp '${infile.extra_files_path}/img' infile.img &&
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	17 cp '${infile.extra_files_path}/t2m' infile.t2m &&
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	18 #else
5 e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	19 ln -s '$infile' infile.RData &&
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	20 #end if
5 e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	21 cat '${maldi_quant_peak_detection}' &&
e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	22 Rscript '${maldi_quant_peak_detection}' &&
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	23 mkdir $outfile_imzml.files_path &&
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	24 mv ./out.imzMl "${os.path.join($outfile_imzml.files_path, 'imzml')}" \| true &&
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	25 mv ./out.ibd "${os.path.join($outfile_imzml.files_path, 'ibd')}" \| true &&
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	26 echo "imzML file:" > $outfile_imzml &&
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	27 ls -l "$outfile_imzml.files_path" >> $outfile_imzml
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	28 ]]>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	29 </command>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	30 <configfiles>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	31 <configfile name="maldi_quant_peak_detection"><![CDATA[
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	32
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	33 @R_IMPORTS@
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	34
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	35 #if $restriction_conditional.restriction == 'restrict':
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	36
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	37 print('Reading mask region')
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	38
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	39 ## Import imzML file
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	40 coordinate_matrix = as.matrix(read.delim("$restriction_conditional.coordinates_file", header = $restriction_conditional.coordinates_header, stringsAsFactors = FALSE))[,1:2]
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	41 coordinate_matrix = coordinate_matrix[,c($restriction_conditional.column_x, $restriction_conditional.column_y)]
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	42
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	43 maldi_data <- importImzMl('infile.imzML',
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	44 coordinates = coordinate_matrix, centroided = $centroids)
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	45 pixelnames = paste("xy", coordinates(maldi_data)[,1],coordinates(maldi_data)[,2], sep="_")
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	46
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	47
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	48 #else:
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	49
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	50 print('Reading entire file')
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	51 ## Import imzML file
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	52
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	53 #if $infile.ext == 'imzml'
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	54 print('imzML file')
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	55 #if str($centroids) == "TRUE"
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	56 peaks <- importImzMl('infile.imzML', centroided = $centroids)
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	57 pixelnames = paste("xy", coordinates(peaks)[,1],coordinates(peaks)[,2], sep="_")
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	58 coordinates_info = cbind(coordinates(peaks)[,1:2], c(1:length(peaks)))
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	59 #else
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	60 maldi_data <- importImzMl('infile.imzML', centroided = $centroids)
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	61 pixelnames = paste("xy", coordinates(maldi_data)[,1],coordinates(maldi_data)[,2], sep="_")
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	62 coordinates_info = cbind(coordinates(maldi_data)[,1:2], c(1:length(maldi_data)))
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	63 #end if
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	64
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	65
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	66 #elif $infile.ext == 'tabular'
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	67 print('tabular file')
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	68 #set $centroids = "TRUE" ## will be used in some if conditions
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	69 peak_tabular = read.delim("$infile", header = TRUE, stringsAsFactors = FALSE)
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	70 peak_list = split(peak_tabular, f = peak_tabular\$spectrum) ## will be ordered according to spectrum
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	71 pixelnames = unique(peak_tabular\$spectrum)
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	72
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	73 peaks = list()
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	74 for (spectra in 1:length(peak_list))
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	75 {
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	76 single_peaks = createMassPeaks(peak_list[[spectra]]\$mass, peak_list[[spectra]]\$intensity, snr=peak_list[[spectra]]\$snr)
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	77 peaks[[spectra]] = single_peaks
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	78 }
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	79
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	80 #else
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	81 print('rdata file')
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	82 loadRData <- function(fileName){
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	83 #loads an RData file, and returns it
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	84 load(fileName)
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	85 get(ls()[ls() != "fileName"])
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	86 }
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	87 msidata = loadRData('infile.RData')
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	88 centroided(msidata) = $centroids
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	89 ## change to correct pixelnames
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	90
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	91 x_coords = unlist(lapply(strsplit(names(Cardinal::pixels(msidata)), ","), `[[`, 1))
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	92 y_coords = unlist(lapply(strsplit(names(Cardinal::pixels(msidata)), ","), `[[`, 2))
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	93 x_coordinates = gsub("x = ","",x_coords)
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	94 y_coordinates = gsub(" y = ","",y_coords)
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	95 pixelnames = paste0("xy_", x_coordinates, "_", y_coordinates)
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	96
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	97 cardinal_coordinates = as.matrix(Cardinal::coord(msidata)[,1:2])
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	98
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	99 if (centroided(msidata) == FALSE){
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	100 ## create mass spectrum object
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	101 cardinal_mzs = Cardinal::mz(msidata)
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	102 maldi_data = list()
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	103 for(number_spectra in 1:ncol(msidata)){
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	104 maldi_data[[number_spectra]] = createMassSpectrum(mass = cardinal_mzs, intensity = iData(msidata)[,number_spectra])}
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	105 coordinates_info = cbind(cardinal_coordinates, c(1:length(maldi_data)))
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	106 }else{
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	107 peaks = list()
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	108 for (spectra in 1:ncol(msidata))
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	109 {
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	110 single_peaks = createMassPeaks(Cardinal::mz(msidata), Cardinal::spectra(msidata)[,spectra], snr=as.numeric(rep("NA", nrow(msidata))))
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	111 peaks[[spectra]] = single_peaks
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	112 }
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	113 coordinates_info = cbind(cardinal_coordinates, c(1:length(peaks)))}
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	114 #end if
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	115 #end if
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	116
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	117 ## default summarized = FALSE
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	118 summarized_spectra = FALSE
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	119
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	120 ## Quality control plots during peak detection
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	121 pdf("peaks_qc_plot.pdf", fonts = "Times", pointsize = 12)
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	122 plot(0,type='n',axes=FALSE,ann=FALSE)
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	123
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	124 ## if no filename is given, name of file in Galaxy history is used
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	125 #set $filename = $infile.display_name
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	126
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	127 title(main=paste("$filename"))
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	128
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	129 ## plot input file spectrum:
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	130 #if $centroids:
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	131 ## Choose random spectra for QC plots
4 e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	132 print(length(peaks))
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	133 random_spectra = sample(1:length(peaks), 4, replace=FALSE)
4 e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	134 random_spectra_name = pixelnames[random_spectra]
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	135 par(mfrow = c(2, 2), oma=c(0,0,2,0))
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	136 for (random_sample in random_spectra){
4 e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	137 plot(peaks[[random_sample]],sub="", main=paste0("spectrum ", pixelnames[random_sample]))}
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	138 title("Input spectra", outer=TRUE, line=0)
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	139
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	140 #else
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	141 ## Choose random spectra for QC plots
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	142 random_spectra = sample(1:length(maldi_data), 4, replace=FALSE)
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	143 par(mfrow = c(2, 2), oma=c(0,0,2,0))
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	144 for (random_sample in random_spectra){
4 e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	145 plot(maldi_data[[random_sample]],sub="", main=paste0("spectrum ", pixelnames[random_sample]))
e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	146 }
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	147 title("Input spectra", outer=TRUE, line=0)
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	148 #end if
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	149
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	150
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	151 ## QC numbers for input file
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	152 #if str($centroids) == "TRUE"
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	153 pixel_number = length(peaks)
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	154 minmz = round(min(unlist(lapply(peaks,mass))), digits=4)
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	155 maxmz = round(max(unlist(lapply(peaks,mass))), digits=4)
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	156 mean_features = round(length(unlist(lapply(peaks,mass)))/length(peaks), digits=2)
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	157 medint = round(median(unlist(lapply(peaks,intensity))), digits=2)
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	158 number_features = length(unique(unlist(lapply(peaks,mass))))
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	159 inputdata = c(minmz, maxmz,number_features,mean_features, medint)
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	160 QC_numbers= data.frame(inputdata = c(minmz, maxmz,number_features, mean_features, medint))
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	161 vectorofactions = "inputdata"
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	162 #else
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	163 pixel_number = length(maldi_data)
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	164 minmz = round(min(unlist(lapply(maldi_data,mass))), digits=4)
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	165 maxmz = round(max(unlist(lapply(maldi_data,mass))), digits=4)
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	166 mean_features = round(length(unlist(lapply(maldi_data,mass)))/length(maldi_data), digits=2)
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	167 medint = round(median(unlist(lapply(maldi_data,intensity))), digits=2)
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	168 number_features = length(unique(unlist(lapply(maldi_data,mass))))
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	169 inputdata = c(minmz, maxmz,number_features,mean_features, medint)
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	170 QC_numbers= data.frame(inputdata = c(minmz, maxmz,number_features, mean_features, medint))
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	171 vectorofactions = "inputdata"
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	172 #end if
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	173
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	174 #if str($tabular_annotation.load_annotation) == 'yes_annotation':
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	175
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	176 ## read and extract x,y,annotation information
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	177 input_tabular = read.delim("$tabular_annotation.annotation_file", header = $tabular_annotation.tabular_header, stringsAsFactors = FALSE)
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	178 annotation_input = input_tabular[,c($tabular_annotation.column_x, $tabular_annotation.column_y, $tabular_annotation.column_names)]
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	179 colnames(annotation_input) = c("x", "y", "annotation") ## rename annotations header to default name "annotation"
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	180
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	181 ## merge provided annotation with coordinate information of MSI data
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	182 colnames(coordinates_info)[3] = "pixel_index"
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	183 merged_annotation = merge(coordinates_info, annotation_input, by=c("x", "y"), all.x=TRUE)
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	184 merged_annotation[is.na(merged_annotation)] = "NA"
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	185 ## order coordinate information according to pixel index to make sure that the order stays the same
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	186 merged_annotation = merged_annotation[order(merged_annotation\$pixel_index),]
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	187 samples = as.factor(merged_annotation\$annotation)
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	188
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	189 ## print annotation overview into PDF output
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	190
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	191 combine_plot = ggplot(merged_annotation, aes(x=x, y=y, fill=annotation))+
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	192 geom_tile() +
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	193 coord_fixed()+
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	194 ggtitle("Spatial orientation of annotated data")+
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	195 theme_bw()+
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	196 theme(plot.title = element_text(hjust = 0.5))+
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	197 theme(text=element_text(family="ArialMT", face="bold", size=12))+
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	198 theme(legend.position="bottom",legend.direction="vertical")+
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	199 theme(legend.key.size = unit(0.2, "line"), legend.text = element_text(size = 8))+
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	200 theme(legend.position="bottom",legend.direction="vertical")+
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	201 guides(fill=guide_legend(ncol=4,byrow=TRUE))
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	202
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	203 print(combine_plot)
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	204
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	205 #end if
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	206
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	207 #################### Preprocessing methods #####################################
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	208
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	209 #for $method in $methods:
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	210
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	211 #if str( $method.methods_conditional.method ) == 'Peak_detection':
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	212 print('peak detection')
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	213 ##peak detection
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	214
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	215 #if $method.methods_conditional.use_annotations:
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	216 maldi_data <- averageMassSpectra(maldi_data, labels=samples,method="mean") ## use average spectra for peak picking
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	217 pixelnames = levels(samples)
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	218 summarized_spectra = TRUE
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	219 random_spectra = sample(1:length(maldi_data), 4, replace=TRUE)
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	220 #end if
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	221
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	222 peaks <- detectPeaks(maldi_data, method="$method.methods_conditional.peak_method",
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	223 halfWindowSize=$method.methods_conditional.halfWindowSize,SNR=$method.methods_conditional.snr)
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	224
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	225 ## QC plot and numbers
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	226 ## plot old spectra with baseline in blue and picked peaks in green
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	227 par(mfrow = c(2, 2), oma=c(0,0,2,0))
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	228 for (random_sample in random_spectra){
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	229 noise = estimateNoise(maldi_data[[random_sample]], method= "$method.methods_conditional.peak_method")
4 e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	230 plot(maldi_data[[random_sample]], sub="", main=paste0("spectrum ", pixelnames[random_sample]))
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	231 lines(noise[,1], noise[,2]*$method.methods_conditional.snr, col="blue")
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	232 points(peaks[[random_sample]], col="green", pch=20)}
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	233 title("S/N in blue and picked peaks in green", outer=TRUE, line=0)
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	234
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	235 ## plot new spectrum
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	236 par(mfrow = c(2, 2), oma=c(0,0,2,0))
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	237 for (random_sample in random_spectra){
4 e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	238 plot(peaks[[random_sample]], sub="", main=paste0("spectrum ", pixelnames[random_sample]))}
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	239 title("Picked peaks", outer=TRUE, line=0)
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	240
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	241 pixel_number = length(peaks)
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	242 minmz = round(min(unlist(lapply(peaks,mass))), digits=4)
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	243 maxmz = round(max(unlist(lapply(peaks,mass))), digits=4)
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	244 mean_features = round(length(unlist(lapply(peaks,mass)))/length(peaks), digits=2)
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	245 medint = round(median(unlist(lapply(peaks,intensity))), digits=2)
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	246 number_features = length(unique(unlist(lapply(peaks,mass))))
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	247 peaks_picked = c(minmz, maxmz,number_features,mean_features, medint)
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	248 QC_numbers= cbind(QC_numbers, peaks_picked)
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	249 vectorofactions = append(vectorofactions, "peaks_picked")
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	250
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	251 if (length(peaks[!sapply(peaks, isEmpty)])>0){
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	252 featureMatrix <- intensityMatrix(peaks)
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	253 #if $infile.ext == 'imzml'
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	254 #if str($centroids) == "FALSE"
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	255 featureMatrix <- intensityMatrix(peaks, maldi_data)
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	256 #end if
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	257 #end if
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	258 featureMatrix2 =cbind(pixelnames, featureMatrix)
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	259 colnames(featureMatrix2)[1] = c("mz")
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	260 featureMatrix2 = t(featureMatrix2)
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	261 write.table(featureMatrix2, file="$intensity_matrix", quote = FALSE, row.names = TRUE, col.names=FALSE, sep = "\t")
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	262 }else{print("There are no spectra with peaks left")}
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	263
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	264
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	265 #elif str( $method.methods_conditional.method ) == 'monoisotopic_peaks':
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	266
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	267 print('monoisotopic peaks')
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	268 ##monoisotopic peaks
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	269
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	270 ## keep peaks to plot them with monoisotopic peaks
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	271 picked_peaks = peaks
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	272
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	273 peaks = monoisotopicPeaks(peaks, minCor=$method.methods_conditional.minCor,
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	274 tolerance=$method.methods_conditional.tolerance,
4 e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	275 distance=c($method.methods_conditional.distance),
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	276 size=$method.methods_conditional.size)
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	277
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	278 ## plot old spectrum with picked isotopes as green dots
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	279 par(mfrow = c(2, 2), oma=c(0,0,2,0))
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	280 for (random_sample in random_spectra){
4 e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	281 plot(picked_peaks[[random_sample]], sub="", main=paste0("spectrum ", pixelnames[random_sample]))
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	282 points(peaks[[random_sample]], col="green", pch=20)}
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	283 title(paste0("Monoisotopic peaks in green"), outer=TRUE, line=0)
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	284
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	285
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	286 par(mfrow = c(2, 2), oma=c(0,0,2,0))
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	287 for (random_sample in random_spectra){
4 e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	288 plot(peaks[[random_sample]], sub="", main=paste0("spectrum ", pixelnames[random_sample]))}
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	289 title("Monoisotopic peaks", outer=TRUE, line=0)
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	290
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	291 minmz = round(min(unlist(lapply(peaks,mass))), digits=4)
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	292 maxmz = round(max(unlist(lapply(peaks,mass))), digits=4)
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	293 mean_features = round(length(unlist(lapply(peaks,mass)))/length(peaks), digits=2)
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	294 medint = round(median(unlist(lapply(peaks,intensity))), digits=2)
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	295 number_features = length(unique(unlist(lapply(peaks,mass))))
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	296 monoisotopes = c(minmz, maxmz,number_features,mean_features, medint)
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	297 QC_numbers= cbind(QC_numbers, monoisotopes)
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	298 vectorofactions = append(vectorofactions, "monoisotopes")
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	299
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	300 if (length(peaks[!sapply(peaks, isEmpty)])>0){
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	301 featureMatrix <- intensityMatrix(peaks)
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	302 ## only for profile imzML file: featurematrix is overwritten:
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	303 #if $infile.ext == 'imzml'
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	304 #if str($centroids) == "FALSE"
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	305 featureMatrix <- intensityMatrix(peaks, maldi_data)
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	306 #end if
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	307 #end if
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	308 featureMatrix2 =cbind(pixelnames, featureMatrix)
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	309 colnames(featureMatrix2)[1] = c("mz")
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	310 featureMatrix2 = t(featureMatrix2)
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	311 write.table(featureMatrix2, file="$intensity_matrix", quote = FALSE, row.names = TRUE, col.names=FALSE, sep = "\t")
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	312 }else{print("There are no spectra with peaks left")}
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	313
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	314
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	315
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	316 #elif str( $method.methods_conditional.method ) == 'Align':
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	317
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	318 print('align')
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	319 ##align spectra with 2 separate functions
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	320
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	321
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	322 #if str($method.methods_conditional.reference_for_alignment.align_ref) == 'no_reference':
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	323 ## 1) calculate warping:
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	324 warping_function <- determineWarpingFunctions(peaks,
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	325 tolerance=$method.methods_conditional.tolerance, method="$method.methods_conditional.warping_method",
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	326 allowNoMatches=$method.methods_conditional.allow_nomatch, minFrequency = $method.methods_conditional.reference_for_alignment.min_frequency)
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	327 ## 2) warp spectra:
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	328 peaks = warpMassPeaks(peaks, warping_function, emptyNoMatches=$method.methods_conditional.empty_nomatch)
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	329
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	330
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	331 #elif str($method.methods_conditional.reference_for_alignment.align_ref) == 'yes_reference':
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	332
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	333 ## create reference mass_vector from tabular file
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	334 mass_vector = read.delim("$method.methods_conditional.reference_for_alignment.reference_file", header = $method.methods_conditional.reference_for_alignment.reference_header, stringsAsFactors = FALSE)[,$method.methods_conditional.reference_for_alignment.mz_column]
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	335 int_vector = rep(1,length(mass_vector))
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	336 mass_list = createMassPeaks(mass_vector, int_vector)
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	337
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	338 #if str($method.methods_conditional.reference_for_alignment.separate_alignment) == "FALSE"
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	339 print('default alignment')
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	340
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	341 ## 1) calculate warping:
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	342 warping_function <- determineWarpingFunctions(peaks,
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	343 tolerance=$method.methods_conditional.tolerance, method="$method.methods_conditional.warping_method",
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	344 allowNoMatches=$method.methods_conditional.allow_nomatch, reference = mass_list)
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	345 ## 2) warp spectra:
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	346 peaks = warpMassPeaks(peaks, warping_function, emptyNoMatches=$method.methods_conditional.empty_nomatch)
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	347
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	348 #elif str($method.methods_conditional.reference_for_alignment.separate_alignment) == "TRUE"
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	349 print('spectra wise alignment')
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	350
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	351 peaks_new_list =list()
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	352
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	353 for (pixelnb in 1:length(peaks))
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	354 {
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	355
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	356 ## 1) calculate warping:
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	357 warping_function <- determineWarpingFunctions(peaks[[pixelnb]],
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	358 tolerance=$method.methods_conditional.tolerance, method="$method.methods_conditional.warping_method",
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	359 allowNoMatches=$method.methods_conditional.allow_nomatch, reference = mass_list)
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	360 ## 2) warp spectra:
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	361 peaks_new_list = warpMassPeaks(list(peaks[[pixelnb]]), warping_function, emptyNoMatches=$method.methods_conditional.empty_nomatch)
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	362 }
5 e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	363 peaks = peaks_new_list
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	364
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	365 #end if
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	366
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	367 #end if
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	368
5 e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	369 #if $method.methods_conditional.remove_empty:
e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	370 print(paste(length(findEmptyMassObjects(peaks)), " empty spectra were removed", sep=" "))
e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	371
e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	372 ## only if there are empty spectra to remove
e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	373
e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	374 if (length(findEmptyMassObjects(peaks))>0)
e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	375
e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	376 {
e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	377 #if $infile.ext == 'rdata'
e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	378 cardinal_coordinates = cardinal_coordinates[-findEmptyMassObjects(peaks),,drop=FALSE] ## remove coordinates of empty spectra for Cardinal RData input
e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	379 #end if
e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	380
e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	381 peaks = removeEmptyMassObjects(peaks)
e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	382 }
e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	383 #end if
e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	384
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	385 ## QC plot and numbers
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	386 par(mfrow = c(2, 2), oma=c(0,0,2,0))
5 e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	387
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	388 for (random_sample in random_spectra){
5 e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	389
e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	390
e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	391 tryCatch(
e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	392 {
e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	393 plot(peaks[[random_sample]], sub="", main=paste0("spectrum ", pixelnames[random_sample]))},
e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	394 error=function(cond) {
e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	395 plot(NULL, xlim=c(0,0), ylim=c(0,0), ylab="intensity", xlab="m/z")
e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	396 }
e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	397 )
e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	398 }
e66f552a3c47 "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 218c44b9ba1b5f0f47edb743ed70075fb661386e" galaxyp parents: 4 diff changeset	399
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	400 title("Aligned spectra", outer=TRUE, line=0)
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	401 minmz = round(min(unlist(lapply(peaks,mass))), digits=4)
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	402 maxmz = round(max(unlist(lapply(peaks,mass))), digits=4)
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	403 mean_features = round(length(unlist(lapply(peaks,mass)))/length(peaks), digits=2)
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	404 medint = round(median(unlist(lapply(peaks,intensity))), digits=2)
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	405 number_features = length(unique(unlist(lapply(peaks,mass))))
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	406 aligned = c(minmz, maxmz,number_features,mean_features, medint)
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	407 QC_numbers= cbind(QC_numbers, aligned)
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	408 vectorofactions = append(vectorofactions, "aligned")
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	409
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	410 if (length(peaks[!sapply(peaks, isEmpty)])>0){
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	411 featureMatrix <- intensityMatrix(peaks)
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	412 ## only for profile imzML file: featurematrix is overwritten:
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	413 #if $infile.ext == 'imzml'
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	414 #if str($centroids) == "FALSE"
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	415 featureMatrix <- intensityMatrix(peaks, maldi_data)
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	416 #end if
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	417 #end if
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	418 featureMatrix2 =cbind(pixelnames, featureMatrix)
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	419 colnames(featureMatrix2)[1] = c("mz")
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	420 featureMatrix2 = t(featureMatrix2)
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	421 write.table(featureMatrix2, file="$intensity_matrix", quote = FALSE, row.names = TRUE, col.names=FALSE, sep = "\t")
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	422 }else{print("There are no spectra with peaks left")}
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	423
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	424 #elif str( $method.methods_conditional.method ) == 'Binning':
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	425
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	426 print('binning')
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	427 ##m/z binning
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	428
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	429 peaks <- binPeaks(peaks, tolerance=$method.methods_conditional.bin_tolerance, method="$method.methods_conditional.bin_method")
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	430
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	431 ## QC plot and numbers
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	432 par(mfrow = c(2, 2), oma=c(0,0,2,0))
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	433 for (random_sample in random_spectra){
4 e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	434 plot(peaks[[random_sample]], sub="", main=paste0("spectrum ", pixelnames[random_sample]))}
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	435 title("Binned spectra", outer=TRUE, line=0)
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	436 minmz = round(min(unlist(lapply(peaks,mass))), digits=4)
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	437 maxmz = round(max(unlist(lapply(peaks,mass))), digits=4)
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	438 mean_features = round(length(unlist(lapply(peaks,mass)))/length(peaks), digits=2)
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	439 medint =round( median(unlist(lapply(peaks,intensity))), digits=2)
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	440 number_features = length(unique(unlist(lapply(peaks,mass))))
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	441 binned = c(minmz, maxmz,number_features,mean_features, medint)
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	442 QC_numbers= cbind(QC_numbers, binned)
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	443 vectorofactions = append(vectorofactions, "binned")
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	444
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	445 if (length(peaks[!sapply(peaks, isEmpty)])>0){
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	446 featureMatrix <- intensityMatrix(peaks)
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	447 #if $infile.ext == 'imzml'
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	448 #if str($centroids) == "FALSE"
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	449 featureMatrix <- intensityMatrix(peaks, maldi_data)
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	450 #elif str($centroids) == "TRUE"
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	451 featureMatrix <- intensityMatrix(peaks)
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	452 #end if
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	453 #end if
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	454 featureMatrix2 =cbind(pixelnames, featureMatrix)
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	455 colnames(featureMatrix2)[1] = c("mz")
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	456 featureMatrix2 = t(featureMatrix2)
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	457 write.table(featureMatrix2, file="$intensity_matrix", quote = FALSE, row.names = TRUE, col.names=FALSE, sep = "\t")
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	458 }else{print("There are no spectra with peaks left")}
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	459
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	460
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	461 #elif str( $method.methods_conditional.method ) == 'Filtering':
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	462
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	463 print('filtering')
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	464 ##m/z filtering
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	465
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	466 ## filtering on all pixels or on pixel groups:
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	467 #if str($method.methods_conditional.filter_annot_groups ) == 'FALSE':
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	468
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	469 peaks <- filterPeaks(peaks,
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	470 minFrequency=$method.methods_conditional.minFrequency,
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	471 minNumber=$method.methods_conditional.minNumber,
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	472 mergeWhitelists=$method.methods_conditional.mergeWhitelists)
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	473
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	474 #elif str( $method.methods_conditional.filter_annot_groups ) == 'TRUE':
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	475
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	476 peaks <- filterPeaks(peaks,
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	477 minFrequency=$method.methods_conditional.minFrequency,
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	478 minNumber=$method.methods_conditional.minNumber,
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	479 mergeWhitelists=$method.methods_conditional.mergeWhitelists, label = samples)
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	480 #end if
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	481
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	482 ##QC plot and numbers
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	483 par(mfrow = c(2, 2), oma=c(0,0,2,0))
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	484 for (random_sample in random_spectra){
4 e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	485 plot(peaks[[random_sample]], sub="", main=paste0("spectrum ", pixelnames[random_sample]))}
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	486 title("Filtered spectra", outer=TRUE, line=0)
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	487 minmz = round(min(unlist(lapply(peaks,mass))), digits=4)
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	488 maxmz = round(max(unlist(lapply(peaks,mass))), digits=4)
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	489 mean_features = round(length(unlist(lapply(peaks,mass)))/length(peaks), digits=2)
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	490 medint = round(median(unlist(lapply(peaks,intensity))), digits=2)
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	491 number_features = length(unique(unlist(lapply(peaks,mass))))
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	492 filtered = c(minmz, maxmz,number_features,mean_features, medint)
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	493 QC_numbers= cbind(QC_numbers, filtered)
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	494 vectorofactions = append(vectorofactions, "filtered")
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	495
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	496 if (length(peaks[!sapply(peaks, isEmpty)])>0){
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	497 featureMatrix <- intensityMatrix(peaks)
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	498 #if $infile.ext == 'imzml'
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	499 #if str($centroids) == "FALSE"
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	500 featureMatrix <- intensityMatrix(peaks, maldi_data)
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	501 #end if
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	502 #end if
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	503 featureMatrix2 =cbind(pixelnames, featureMatrix)
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	504 colnames(featureMatrix2)[1] = c("mz")
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	505 featureMatrix2 = t(featureMatrix2)
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	506 }else{print("There are no spectra with peaks left")
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	507 featureMatrix2 = matrix(0, ncol=1, nrow=1)}
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	508 write.table(featureMatrix2, file="$intensity_matrix", quote = FALSE, row.names = TRUE, col.names=FALSE, sep = "\t")
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	509 #end if
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	510 #end for
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	511
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	512 if (length(peaks[!sapply(peaks, isEmpty)])>0){
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	513 ## mass peaks output
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	514 mass_peaks = data.frame(matrix(,ncol=3, nrow=0))
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	515 for (spectrum in 1:length(peaks)){
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	516 spectrum_df = data.frame(peaks[[spectrum]]@snr, peaks[[spectrum]]@mass, peaks[[spectrum]]@intensity)
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	517 spectrum_df\$spectrum_id = rep(pixelnames[[spectrum]], length(peaks[[spectrum]]@mass))
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	518 mass_peaks = rbind(mass_peaks,spectrum_df)
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	519 }
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	520 colnames(mass_peaks) = c("snr", "mass", "intensity", "spectrum")
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	521 write.table(mass_peaks, file="$masspeaks", quote = FALSE, row.names = FALSE, col.names=TRUE, sep = "\t")
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	522 }else{print("There are no spectra with peaks left")}
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	523
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	524 ## print table with QC values
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	525 rownames(QC_numbers) = c("min m/z", "max mz", "# features", "median \n# peaks (int.>0)", "median\nintensity")
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	526 plot(0,type='n',axes=FALSE,ann=FALSE)
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	527 grid.table(t(QC_numbers))
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	528
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	529 dev.off()
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	530
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	531 if (summarized_spectra == FALSE){
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	532 #if $infile.ext == 'imzml'
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	533 MALDIquantForeign::exportImzMl(peaks, file="out.imzMl", processed=TRUE)
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	534 #elif $infile.ext == 'tabular'
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	535 masspeaks_coordinates = matrix(unlist(strsplit(as.character(pixelnames), "\\_")), ncol=3, byrow=TRUE)
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	536 ## extract x and y values and create the coordinate matrix in case tabular was input
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	537 peaklist_coordinates = unique(cbind(as.numeric(masspeaks_coordinates[,2]), as.numeric(masspeaks_coordinates[,3])))
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	538 exportImzMl(peaks, file="out.imzMl", processed=TRUE, coordinates=peaklist_coordinates)
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	539 #elif $infile.ext == 'rdata'
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	540 MALDIquantForeign::exportImzMl(peaks, file="out.imzMl", processed=TRUE, coordinates=cardinal_coordinates)
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	541 #end if
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	542
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	543 }
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	544
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	545 ]]>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	546 </configfile>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	547 </configfiles>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	548 <inputs>
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	549 <param name="infile" type="data" format="imzml,tabular,rdata" label="MSI data" help="Input file as imzML (composite upload), tabular peaklist or Cardinal MSImageSet saved as RData (regular upload)"/>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	550 <param name="centroids" type="boolean" label="Centroided input" help="Choose Yes if peak detection has already been done. Peak detection cannot be run again on centroided data" truevalue="TRUE" falsevalue="FALSE"/>
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	551 <conditional name="restriction_conditional">
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	552 <param name="restriction" type="select" label="Use only spectra of interest" help="This option only works for imzML files">
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	553 <option value="no_restriction" selected="True">No, calculate on entire file</option>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	554 <option value="restrict">Yes, restrict to spectra of interest</option>
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	555 </param>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	556 <when value="restrict">
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	557 <param name="coordinates_file" type="data" format="tabular" label="Tabular file with coordinates"/>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	558 <param name="column_x" data_ref="coordinates_file" label="Column with x values" type="data_column"/>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	559 <param name="column_y" data_ref="coordinates_file" label="Column with y values" type="data_column"/>
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	560 <param name="coordinates_header" type="boolean" label="File contains a header line" truevalue="TRUE" falsevalue="FALSE"/>
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	561 </when>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	562 <when value="no_restriction"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	563 </conditional>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	564
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	565 <conditional name="tabular_annotation">
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	566 <param name="load_annotation" type="select" label="Spectra annotations" help="Annotations can be used for group wise peak detection or filtering">
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	567 <option value="no_annotation" selected="True">No</option>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	568 <option value="yes_annotation">Yes</option>
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	569 </param>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	570 <when value="yes_annotation">
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	571 <param name="annotation_file" type="data" format="tabular" label="Use annotations from tabular file"
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	572 help="Tabular file with three columns: x values, y values and pixel annotations"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	573 <param name="column_x" data_ref="annotation_file" label="Column with x values" type="data_column"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	574 <param name="column_y" data_ref="annotation_file" label="Column with y values" type="data_column"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	575 <param name="column_names" data_ref="annotation_file" label="Column with pixel annotations" type="data_column"/>
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	576 <param name="tabular_header" type="boolean" label="File contains a header line" truevalue="TRUE" falsevalue="FALSE"/>
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	577 </when>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	578 <when value="no_annotation"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	579 </conditional>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	580 <repeat name="methods" title="Method" min="1">
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	581 <conditional name="methods_conditional">
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	582 <param name="method" type="select" label="Select a method">
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	583 <option value="Peak_detection">Peak detection</option>
4 e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	584 <option value="monoisotopic_peaks">Monoisotopic peaks</option>
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	585 <option value="Align">Align Spectra (warping/phase correction)</option>
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	586 <option value="Binning">Binning</option>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	587 <option value="Filtering">Filtering</option>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	588 </param>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	589 <when value="Peak_detection">
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	590 <param name="peak_method" type="select" label="Noise estimation function">
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	591 <option value="MAD" selected="True">MAD</option>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	592 <option value="SuperSmoother">SuperSmoother</option>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	593 </param>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	594 <param name="halfWindowSize" type="integer" value="20"
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	595 label="Half window size (number of data points)"
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	596 help="The resulting window reaches from
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	597 mass[currentIndex-halfWindowSize] to mass[currentIndex+halfWindowSize]
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	598 (window size is 2*halfWindowSize+1).
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	599 The best size differs depending on the selected smoothing method."/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	600 <param name="snr" type="integer" value="2" label="Signal-to-noise-ratio" help=""/>
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	601 <param name="use_annotations" type="boolean" label="Detect peaks on average mass spectra" help="Spectra with same annotation are averaged before peak detection, no imzML output" truevalue="TRUE" falsevalue="FALSE"/>
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	602 </when>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	603 <when value="monoisotopic_peaks">
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	604 <param name="minCor" type="float" value="0.95" label="Minimal correlation"
4 e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	605 help="Minimal correlation between the peak pattern generated by the model and the experimental peaks in the MassPeaks object to be recognized as isotopic pattern."/>
e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	606 <param name="tolerance" type="float" label="Tolerance" value="0.0001"
e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	607 help="Maximal relative deviation of a peak position (m/z) to be considered as identical: abs(((mass[i]+distance)-mass[i+1])/mass[i]) smaller than 'tolerance'. For 100ppm use 0.0001" />
e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	608 <param name="distance" type="text" label="Distance" value="1.00235" help="Distance between two consecutive peaks in an isotopic pattern. 1.00235 is average distance for polypeptides. Multiple values can be used to find multiple charged pattern e.g. 1, 0.5 ,0.33">
e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	609 <sanitizer invalid_char="">
e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	610 <valid initial="string.digits">
e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	611 <add value="," />
e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	612 <add value=":" />
e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	613 <add value="." />
e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	614 </valid>
e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	615 </sanitizer>
e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	616 </param>
e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	617 <param name="size" type="text" label="Size" value="3:10" help="Size (length) of isotopic pattern, longer patterns are prefered over shorter ones, min size is 2, a range can be used.">
e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	618 <sanitizer invalid_char="">
e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	619 <valid initial="string.digits">
e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	620 <add value=":" />
e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	621 </valid>
e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	622 </sanitizer>
e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	623 </param>
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	624 </when>
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	625
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	626 <when value="Align">
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	627 <param name="warping_method" type="select" label="Warping methods">
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	628 <option value="lowess" selected="True">Lowess</option>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	629 <option value="linear">Linear</option>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	630 <option value="quadratic">Quadratic</option>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	631 <option value="cubic">Cubic</option>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	632 </param>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	633 <param name="tolerance" type="float" value="0.00005"
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	634 label="Tolerance = abs(mz1 - mz2)/mz2"
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	635 help="Maximal relative deviation of a peak position (m/z) to be considered as identical. For 50ppm use 0.00005 or 5e-5" />
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	636 <param name="allow_nomatch" type="boolean" label="Don't throw an error when less than 2 reference m/z were found in a spectrum" truevalue="TRUE" falsevalue="FALSE"/>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	637 <param name="empty_nomatch" type="boolean" label="If TRUE the intensity values of MassSpectrum or MassPeaks objects with missing (NA) warping functions are set to zero" truevalue="TRUE" falsevalue="FALSE"/>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	638 <param name="remove_empty" type="boolean" label="Should empty spectra be removed" truevalue="TRUE" falsevalue="FALSE" help="For Cardinal RData files this step can only be performed if pixel annotations were provided"/>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	639
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	640 <conditional name="reference_for_alignment">
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	641 <param name="align_ref" type="select" label="Reference" help="If given, samples will be aligned to reference, use internal calibrants to perform m/z calibration">
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	642 <option value="no_reference" selected="True">no reference</option>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	643 <option value="yes_reference">reference from tabular file</option>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	644 </param>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	645 <when value="no_reference">
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	646 <param name="min_frequency" type="float" value="0.9" label = "minFrequency" help="Removal of all peaks which occur in less than minFrequency spectra to generate the reference m/z"/>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	647 </when>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	648 <when value="yes_reference">
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	649 <param name="reference_file" type="data" format="tabular"
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	650 label="Reference m/z values"
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	651 help="Tabular file"/>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	652 <param name="mz_column" data_ref="reference_file" label="Column with m/z values" type="data_column"/>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	653 <param name="reference_header" type="boolean" label="File contains a header line" truevalue="TRUE" falsevalue="FALSE"/>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	654 <param name="separate_alignment" type="boolean" label="Spectrum wise alignment" help="Internal binning is omitted to avoid interaction between spectra" truevalue="TRUE" falsevalue="FALSE"/>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	655 </when>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	656 </conditional>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	657 </when>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	658
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	659 <when value="Binning">
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	660 <param name="bin_tolerance" type="float" value="0.002" label="Tolerance"
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	661 help="After the alignment the peak positions (mass) are very similar but not identical. The binning is needed to make similar peak mass values identical."/>
4 e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	662 <param name="bin_method" display="radio" type="select" label="Bin creation rule" help="strict - creates bins never containing two or more peaks of the same sample. relaxed - allows multiple peaks of the same sample in one bin.">
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	663 <option value="strict" selected="True" >strict</option>
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	664 <option value="relaxed" >relaxed</option>
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	665 </param>
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	666 </when>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	667 <when value="Filtering">
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	668 <param name="minFrequency" type="float" value="0.25"
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	669 label="Removal of all peaks which occur in less than minFrequency spectra" help="Relative threshold. The higher value from relative and absolute threshold is taken. Set one value to zero to be sure it will not be used."/>
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	670 <param name="minNumber" type="float" value="1.0"
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	671 label="Removal of all peaks which occur in less than minNumber spectra" help="Absolute threshold. The higher value from relative and absolute threshold is taken. Set one value to zero to be sure it will not be used."/>
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	672 <param name="filter_annot_groups" type="boolean" label="Group wise filtering with pixel annotations." help="If not specified a single group is assumed or when filtering has been done group wise it will automatically be group wise when selecting filtering on all pixel" truevalue="TRUE" falsevalue="FALSE"/>
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	673 <param name="mergeWhitelists" type="boolean" truevalue="TRUE" falsevalue="FALSE"
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	674 label="mergeWhitelists" help="Yes means that peaks that survive the filtering in one annotation group are also kept in other groups regardless if the filtering criteria are met in these groups"/>
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	675 </when>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	676 </conditional>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	677 </repeat>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	678 </inputs>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	679 <outputs>
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	680 <data format="imzml" name="outfile_imzml" label="${tool.name} on ${on_string}: imzml">
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	681 <!--filter>methods_conditional['method'] == 'Peak_detection'</filter-->
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	682 </data>
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	683 <data format="pdf" name="plots" from_work_dir="peaks_qc_plot.pdf" label = "${tool.name} on ${on_string}: QC"/>
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	684 <data format="tabular" name="masspeaks" label="${tool.name} on ${on_string}: peaklist"/>
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	685 <data format="tabular" name="intensity_matrix" label="${tool.name} on ${on_string}: intensity_matrix"/>
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	686 </outputs>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	687 <tests>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	688 <test>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	689 <param name="infile" value="" ftype="imzml">
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	690 <composite_data value="Example_Continuous.imzML"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	691 <composite_data value="Example_Continuous.ibd"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	692 </param>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	693 <conditional name="tabular_annotation">
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	694 <param name="load_annotation" value="yes_annotation"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	695 <param name="annotation_file" value="pixel_annotations.tabular"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	696 <param name="column_x" value="1"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	697 <param name="column_y" value="2"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	698 <param name="column_names" value="3"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	699 <param name="tabular_header" value="TRUE"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	700 </conditional>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	701 <repeat name="methods">
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	702 <conditional name="methods_conditional">
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	703 <param name="method" value="Peak_detection"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	704 <param name="peak_method" value="SuperSmoother"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	705 <param name="halfWindowSize" value="1"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	706 <param name="snr" value="5"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	707 <param name="use_annotations" value="TRUE"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	708 </conditional>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	709 </repeat>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	710 <output name="plots" file="peakdetection1_QC.pdf" compare="sim_size"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	711 <output name="masspeaks" file="masspeaks1.tabular"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	712 <output name="intensity_matrix" file="int1.tabular"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	713 </test>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	714 <test>
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	715 <param name="infile" value="masspeaks3_forinput.tabular"/>
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	716 <param name="centroids" value="TRUE"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	717 <repeat name="methods">
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	718 <conditional name="methods_conditional">
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	719 <param name="method" value="monoisotopic_peaks"/>
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	720 <param name="tolerance" value="0.0004"/>
4 e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	721 <param name="size" value="3"/>
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	722 </conditional>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	723 </repeat>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	724 <output name="plots" file="peakdetection2_QC.pdf" compare="sim_size"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	725 <output name="masspeaks" file="masspeaks2.tabular"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	726 <output name="intensity_matrix" file="int2.tabular"/>
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	727 <output name="outfile_imzml" ftype="imzml" file="peak_detection2.imzml.txt" lines_diff="4">
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	728 <extra_files type="file" file="peak_detection2.imzml" name="imzml" lines_diff="6"/>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	729 <extra_files type="file" file="peak_detection2.ibd" name="ibd" compare="sim_size"/>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	730 </output>
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	731 </test>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	732 <test>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	733 <param name="infile" value="" ftype="imzml">
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	734 <composite_data value="Example_Continuous.imzML"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	735 <composite_data value="Example_Continuous.ibd"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	736 </param>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	737 <conditional name="tabular_annotation">
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	738 <param name="load_annotation" value="yes_annotation"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	739 <param name="annotation_file" value="pixel_annotations.tabular"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	740 <param name="column_x" value="1"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	741 <param name="column_y" value="2"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	742 <param name="column_names" value="3"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	743 <param name="tabular_header" value="TRUE"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	744 </conditional>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	745 <repeat name="methods">
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	746 <conditional name="methods_conditional">
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	747 <param name="method" value="Peak_detection"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	748 <param name="peak_method" value="MAD"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	749 <param name="halfWindowSize" value="1"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	750 <param name="snr" value="2"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	751 </conditional>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	752 </repeat>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	753 <repeat name="methods">
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	754 <conditional name="methods_conditional">
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	755 <param name="method" value="Binning"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	756 <param name="bin_tolerance" value="0.01"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	757 </conditional>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	758 </repeat>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	759 <repeat name="methods">
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	760 <conditional name="methods_conditional">
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	761 <param name="method" value="Filtering"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	762 <param name="minFrequency" value="0.5"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	763 <param name="minNumber" value="3"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	764 <param name="filter_annot_groups" value="TRUE"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	765 <param name="mergeWhitelists" value="FALSE"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	766 </conditional>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	767 </repeat>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	768 <output name="plots" file="peakdetection3_QC.pdf" compare="sim_size"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	769 <output name="intensity_matrix" file="intensity_matrix3.tabular"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	770 <output name="masspeaks" file="masspeaks3.tabular"/>
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	771 <output name="outfile_imzml" ftype="imzml" file="peak_detection3.imzml.txt" lines_diff="4">
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	772 <extra_files type="file" file="peak_detection3.imzml" name="imzml" lines_diff="6"/>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	773 <extra_files type="file" file="peak_detection3.ibd" name="ibd" compare="sim_size"/>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	774 </output>
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	775 </test>
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	776 <test>
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	777 <param name="infile" value="testfile_squares.rdata" ftype="rdata"/>
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	778 <param name="method" value="Peak_detection"/>
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	779 <param name="peak_method" value="MAD"/>
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	780 <param name="halfWindowSize" value="20"/>
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	781 <param name="snr" value="2"/>
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	782 <output name="plots" file="peakdetection4_QC.pdf" compare="sim_size"/>
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	783 <output name="intensity_matrix" file="intensity_matrix4.tabular"/>
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	784 <output name="masspeaks" file="masspeaks4.tabular"/>
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	785 <output name="outfile_imzml" ftype="imzml" file="peak_detection4.imzml.txt" lines_diff="4">
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	786 <extra_files type="file" file="peak_detection4.imzml" name="imzml" lines_diff="6"/>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	787 <extra_files type="file" file="peak_detection4.ibd" name="ibd" compare="sim_size"/>
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	788 </output>
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	789 </test>
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	790 </tests>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	791 <help>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	792 <![CDATA[
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	793
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	794 @MADLI_QUANT_DESCRIPTION@
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	795
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	796 -----
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	797
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	798 Input data
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	799
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	800 - MSI data: 3 types of input data can be used:
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	801
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	802 - imzml file (upload imzml and ibd file via the "composite" function) `Introduction to the imzml format <https://ms-imaging.org/wp/imzml/>`_
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	803 - Cardinal "MSImageSet" data saved as .RData
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	804 - MSI data as peak list (tabular file) with the columns named "snr", "mass", "intensity" and "spectrum". The spectrum has to be in the following format: xy_1_1 (for pixel coordinates x1y1). The header must have exactly the four column names.
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	805
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	806 ::
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	807
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	808 snr mass intensity spectrum
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	809 5.34 304.16 0.10 xy_1_1
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	810 12.09 305 0.2 xy_1_1
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	811 6.80 306.25 0.133 xy_1_1
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	812 ...
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	813 ...
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	814
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	815
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	816 - Optional: Tabular file with pixel coordinates to restrict reading of imzML files to coordinates of interest. Tabular files with any header name or no header at all are supported.
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	817
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	818 ::
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	819
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	820 x_coord y_coord
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	821 1 1
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	822 2 1
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	823 3 1
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	824 ...
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	825 ...
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	826
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	827
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	828 - Optional: Tabular file(s) containing pixel coordinates and annotation. X and y values in separate columns and the corresponding annotation in a third column. Tabular files with any header name or no header at all are supported. The annotations can be used to either detect peak on the average mass spectrum of each annotation group ('Detect peaks on average mass spectra') or to filter for peaks within pixel groups ('Group wise filtering'). This option is not compatible with tabular peak list inputs.
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	829
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	830 ::
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	831
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	832 x_coord y_coord annotation
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	833 1 1 healthy
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	834 2 1 healthy
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	835 3 1 disease
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	836 ...
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	837 ...
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	838
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	839 Options
eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	840
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	841 - Peak detection: detection of peaks, only possible with profile mode input. A peak is a local maximum above a user defined noise threshold.
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	842
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	843 - Two functions exist to estimate the noise: MAD and supersmoother.
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	844 - SNR is an abbreviation for signal-to-noise-ratio. A local maximum has to be higher than SNR*noise to be recognize as peak.
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	845 - 'halfWindowSize': The resulting window reaches from mass[currentIndex-halfWindowSize] to mass[currentIndex+halfWindowSize]. A local maximum has to be the highest one in the given window to be recognized as peak.
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	846 - Detect peaks on average mass spectra: Spectra with the same annotation (taken from the annotation tabular input) are averaged and peak picking is performed on the average spectrum of each annotation group. The exported imzML is empty and cannot be used for further analysis steps. The peaklist and intensity matrix outputs contain the annotation group names with their averaged intensity values. Filtering steps have to be done in the same run as the peak picking.
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	847
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	848
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	849 - Monoisotopic peaks: Keeps only the monoisotopic peaks
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	850
4 e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	851 - Based on poisson model for isotopic patterns as decribed in (`Breen et al. <https://doi.org/10.1002/1522-2683(20000601)21:11%3C2243::AID-ELPS2243%3E3.0.CO;2-K>`_)
e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	852 - Isotopic pattern can be characterized and recognized by
e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	853
e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	854 - the similarity of the experimental pattern with the modelled pattern
e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	855 - the distance between consecutive isotopic peaks. For polypeptides the average distance is 1.00235 (`Park et al. <https://pubs.acs.org/doi/abs/10.1021/ac800913b>`_). Multiply charged analytes have smaller distances between the peaks (e.g. z = 1 distance = ~1; z = 2: distance = ~0.5; z = 3: distance = ~0.3333) To search for differently charged isotopic pattern multiple distances can be applied - the order matters because the first distance that matches is reported (1, 0.5, 0.3333).
e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	856 - the size (length) of the pattern, multiple values can be applied, longer patterns are prefered over shorter ones.
e9300ef37403 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d galaxyp parents: 3 diff changeset	857
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	858
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	859 - Spectra alignment (warping): alignment for (re)calibration of m/z values.
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	860
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	861 - without external reference m/z: internal reference is obtained by filtering (default 90%) and binning the peaks to find landmark peaks and their average m/z
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	862 - with external reference m/z: the m/z provided in a tabular file are used as a reference, at least 10 reference values are recommended
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	863 - non linear warping (parametric time warping plus binning) to match the reference peaks (internal or external) to the peaks with the given tolerance. At least two m/z per spectrum are needed for the alignment. This requirement can be skipped by setting "Don't throw an error when less than 2 reference m/z were found in a spectrum" to yes. If the not aligned spectra should be set to zero select yes in "If TRUE the intensity values of MassSpectrum or MassPeaks objects with missing (NA) warping functions are set to zero". In order to remove such empty spectra set "Should empty spectra be removed" to yes.
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	864
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	865
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	866 - Peak binning: After the alignment the peak positions (m/z) are very similar but not identical. The binning is needed to make similar peak m/z values identical. The algorithm is based on the following workflow:
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	867
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	868 1. Put all m/z in a sorted vector.
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	869 2. Calculate differences between each neighbor.
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	870 3. Divide the m/z vector at the largest gap (largest difference) and form a left and a right bin.
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	871 4. Rerun step 3 for the left and/or the right bin if they don't fulfill the following criteria:
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	872
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	873 - All peaks in a bin are near to the mean (abs(mass-meanMass)/meanMass < tolerance).
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	874 - method == "strict": The bin doesn't contain two or more peaks of the same sample.
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	875
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	876
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	877 - Peak filtering: Removal of less frequent m/z features:
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	878
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	879 - minFrequency : between 0 and 1: m/z has to occur in 0 - 100% of all spectra; minNumber: m/z has to occur in at least this amount of spectra --> out of those two criteria the stricter value will be used
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	880 - Group wise filtering with pixel annotations: 'Yes' means that the filtering criteria are applied for each annotation group separately.
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	881 - mergeWhitelists: 'Yes' means that peaks that survive the filtering in one annotation group are also kept in other groups regardless if the filtering criteria are met in these groups
17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	882 - To filter data that was averaged before peak detection: Filtering has to be done in the same tool run as the peak detection. The filtering criteria are automatically applied per annotation group (Group wise filtering can be 'No') and not per pixel. Example: to keep only m/z that were detected in at least half of all annotation groups set minFrequency to 0.5.
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	883
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	884
1 eaaa73b043e6 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 0825a4ccd3ebf4ca8a298326d14f3e7b25ae8415 galaxyp parents: 0 diff changeset	885 Output
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	886
3 36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	887 - centroided, processed imzML file, imzML file is empty when 'Detect peaks on average mass spectra' is chosen.
36d38d2cf88c planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit f127be2141cf22e269c85282d226eb16fe14a9c1 galaxyp parents: 2 diff changeset	888 - pdf with mass spectra plots of four random spectra and a table with key values after each preprocessing step
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	889 - peak list (tabular file) with the columns "snr", "mass", "intensity" and "spectrum"
2 17c54820f3be planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit d2f311f7fff24e54c565127c40414de708e31b3c galaxyp parents: 1 diff changeset	890 - tabular file with intensity matrix (m/z in rows and spectra in columns). If the input file was imzML in profile mode the intensities before peak picking are also stored in the matrix . For all other inputs not picked values are set to NA. For peak picking on the average of multiple spectra, each spectra group is a column with mean intensities for each m/z.
0 01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	891
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	892 .. _MALDIquant: http://strimmerlab.org/software/maldiquant/
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	893
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	894 ]]>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	895 </help>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	896 <expand macro="citation"/>
01212bf66f61 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/MALDIquant commit 5feaf3d0e0da8cef1241fecc1f4d6f81324594e6 galaxyp parents: diff changeset	897 </tool>

Mercurial > repos > galaxyp > maldi_quant_peak_detection

annotate maldi_quant_peakdetection.xml @ 5:e66f552a3c47 draft