# HG changeset patch # User galaxyp # Date 1604443281 0 # Node ID e0bbaf9f7da0f705e3bb019eb8c38e4a3584089f # Parent 413a1b74f49699ee394b163e1121b57b6a3cc99e "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/cardinal commit e499c9124d3fd85a7fc47b95c206ce91a5e3678c-dirty" diff -r 413a1b74f496 -r e0bbaf9f7da0 macros.xml --- a/macros.xml Wed May 13 17:56:03 2020 +0000 +++ b/macros.xml Tue Nov 03 22:41:21 2020 +0000 @@ -1,10 +1,10 @@ - 2.4.0 + 2.6.0 bioconductor-cardinal - r-base + @@ -117,6 +117,13 @@ 0, for if conditions - npeaks= sum(as.matrix(spectra(msidata))>0, na.rm=TRUE) + npeaks= sum(int_matrix>0) ## Number of NA in spectra matrix - NAcount = sum(is.na(spectra(msidata))) - ## Number of NA in spectra matrix - infcount = sum(is.infinite(as.matrix(spectra(msidata)))) + infcount = sum(is.infinite(int_matrix)) ## Number of duplicated coordinates dupl_coord = sum(duplicated(coord(msidata))) properties = c("Number of m/z features", @@ -175,7 +180,7 @@ - imzml file (upload imzml and ibd file via the "composite" function) `Introduction to the imzml format `_ - Analyze7.5 (upload hdr, img and t2m file via the "composite" function) - - Cardinal "MSImageSet" data saved as .RData + - Cardinal "MSImageSet" or "MSImagingExperiment" saved as .RData ]]> - + diff -r 413a1b74f496 -r e0bbaf9f7da0 preprocessing.xml --- a/preprocessing.xml Wed May 13 17:56:03 2020 +0000 +++ b/preprocessing.xml Tue Nov 03 22:41:21 2020 +0000 @@ -1,4 +1,4 @@ - + mass spectrometry imaging preprocessing @@ -7,7 +7,7 @@ r-gridextra - r-ggplot2 + r-ggplot2 = $method.methods_conditional.mz_range.min_mz & mz(msidata) <= $method.methods_conditional.mz_range.max_mz,] + msidata = mse_bin = mzBin(msidata,resolution=$method.methods_conditional.bin_width, units="$method.methods_conditional.bin_units", fun="$method.methods_conditional.bin_fun") + #end if - msidata = reduceDimension(msidata, method="bin", width=$method.methods_conditional.methods_for_reduction.bin_width, units="$method.methods_conditional.methods_for_reduction.bin_units", fun=$method.methods_conditional.methods_for_reduction.bin_fun) + + #elif str( $method.methods_conditional.mz_range.features_filtering) == 'none': + + msidata = mse_bin = mzBin(msidata,resolution=$method.methods_conditional.bin_width, units="$method.methods_conditional.bin_units", fun=$method.methods_conditional.bin_fun) + #end if + + msidata <- process(msidata, BPPARAM=MulticoreParam(workers=number_cpu)) + ## optional: replace NA with 0 - #if $method.methods_conditional.methods_for_reduction.replace_NA_bin: + #if $method.methods_conditional.replace_NA_bin: ## count and replace NAs print(paste0("Number of NA that were set to zero after binning:",sum(is.na(spectra(msidata))))) spectra(msidata)[is.na(spectra(msidata))] = 0 #end if - - #elif str( $method.methods_conditional.methods_for_reduction.reduction_method) == 'resample': - print('resample reduction') - - msidata = reduceDimension(msidata, method="resample", step=$method.methods_conditional.methods_for_reduction.resample_step) - #end if - - ## coercition into new format - msidata = as(msidata, "MSImagingExperiment") - + ############################### QC ########################### maxfeatures =nrow(msidata) @@ -385,8 +369,8 @@ reduced = c(minmz, maxmz,maxfeatures, pixelcount) QC_numbers= cbind(QC_numbers, reduced) vectorofactions = append(vectorofactions, "reduced") - print(plot(msidata, pixel=random_spectra)) - title("Spectra after data reduction", outer=TRUE, line=0) + print(plot(msidata, pixel=random_spectra, col="black")) + title("Spectra after m/z binning", outer=TRUE, line=0) ############################### Transformation ########################### @@ -428,7 +412,7 @@ transformed = c(minmz, maxmz,maxfeatures, pixelcount) QC_numbers= cbind(QC_numbers, transformed) vectorofactions = append(vectorofactions, "transformed") - print(plot(msidata, pixel=random_spectra)) + print(plot(msidata, pixel=random_spectra, col="black")) title("Spectra after transformation", outer=TRUE, line=0) #end if @@ -438,6 +422,10 @@ ################################################################################ ## save msidata as imzML file, will only work if there is at least 1 m/z left + + #if str($imzml_output) == "cont_format": + #set $continuous_format = True + #end if if (nrow(msidata) > 0){ ## make sure that coordinates are integers @@ -479,7 +467,7 @@ - + @@ -576,7 +564,6 @@ - - @@ -620,31 +606,29 @@ - - - - - + + + + + + + + + + + + + + + - - - - - - - - - - - - - - - + + + + + @@ -661,6 +645,7 @@ + @@ -696,13 +681,11 @@ - - @@ -719,6 +702,7 @@ + @@ -736,15 +720,14 @@ - - + @@ -800,11 +783,9 @@ - - - + - + @@ -817,7 +798,7 @@ - + @@ -855,15 +836,17 @@ **Options** -- Normalization: Normalization of intensities to total ion current (TIC) or to root-mean-square (RMS) -- Baseline reduction: Baseline reduction removes background intensity generated by chemical noise (common in MALDI datasets) +- Normalization: normalization of intensities to total ion current (TIC) or to root-mean-square (RMS) +- Baseline reduction: baseline reduction removes background intensity generated by chemical noise (common in MALDI datasets) - Smoothing: Smoothing of the peaks reduces noise and improves peak detection +- m/z alignment: removes small m/z shifts between spectra - Peak picking: relevant peaks are picked while noise-peaks are removed (needs peak alignment afterwards) - Peak alignment: only possible after peak picking, m/z inaccuracies are removed by alignment of same peaks to a common m/z value; if no reference is given the peaks are aligned to the local maxima of the mean spectrum of the current dataset; external reference data can be used from another MSI data file or a tabular file with m/z values, but then only the m/z from the reference will be kept - Peak filtering: removes peaks that occur only in a small proportion of pixels. If not sure which cut off to choose run quality control tool first and decide according to the number of peaks per m/z plot -- Peak binning: extracts peaks intensities (from a profile dataset) for a list of m/z (reference) values -- Data reduction: binning or resampling to reduce data +- Peak binning: extracts peaks intensities, either peak height or area under curve (from a profile dataset) for a list of m/z (reference) values +- m/z binning: generates new m/z bins - Transformation: log2 or squareroot transformation of all intensities; when using log2 transformation zero intensities will become NA, this can lead to compatibility problems. + **Output** diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/112_auto_combined.ibd Binary file test-data/112_auto_combined.ibd has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/112_auto_combined.imzml --- a/test-data/112_auto_combined.imzml Wed May 13 17:56:03 2020 +0000 +++ b/test-data/112_auto_combined.imzml Tue Nov 03 22:41:21 2020 +0000 @@ -9,8 +9,8 @@ - - + + @@ -42,7 +42,7 @@ - + diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/112_auto_combined.imzml.txt --- a/test-data/112_auto_combined.imzml.txt Wed May 13 17:56:03 2020 +0000 +++ b/test-data/112_auto_combined.imzml.txt Tue Nov 03 22:41:21 2020 +0000 @@ -1,4 +1,4 @@ imzML file: total 556 --rw-r--r-- 1 meli meli 537552 Apr 21 12:46 ibd --rw-r--r-- 1 meli meli 27497 Apr 21 12:46 imzml +-rw-rw-r-- 1 meli meli 537552 Aug 30 13:50 ibd +-rw-rw-r-- 1 meli meli 27497 Aug 30 13:50 imzml diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/112_auto_combined_QC.pdf Binary file test-data/112_auto_combined_QC.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/123_combined.ibd Binary file test-data/123_combined.ibd has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/123_combined.imzml --- a/test-data/123_combined.imzml Wed May 13 17:56:03 2020 +0000 +++ b/test-data/123_combined.imzml Tue Nov 03 22:41:21 2020 +0000 @@ -9,8 +9,8 @@ - - + + @@ -42,7 +42,7 @@ - + diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/123_combined.imzml.txt --- a/test-data/123_combined.imzml.txt Wed May 13 17:56:03 2020 +0000 +++ b/test-data/123_combined.imzml.txt Tue Nov 03 22:41:21 2020 +0000 @@ -1,4 +1,4 @@ imzML file: total 452 --rw-r--r-- 1 meli meli 436764 Apr 21 12:41 ibd --rw-r--r-- 1 meli meli 22855 Apr 21 12:41 imzml +-rw-rw-r-- 1 meli meli 436764 Aug 30 13:46 ibd +-rw-rw-r-- 1 meli meli 22855 Aug 30 13:46 imzml diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/123_combined_QC.pdf Binary file test-data/123_combined_QC.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/123_combined_auto.ibd Binary file test-data/123_combined_auto.ibd has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/123_combined_auto.imzml --- a/test-data/123_combined_auto.imzml Wed May 13 17:56:03 2020 +0000 +++ b/test-data/123_combined_auto.imzml Tue Nov 03 22:41:21 2020 +0000 @@ -9,8 +9,8 @@ - - + + @@ -42,7 +42,7 @@ - + diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/123_combined_auto.imzml.txt --- a/test-data/123_combined_auto.imzml.txt Wed May 13 17:56:03 2020 +0000 +++ b/test-data/123_combined_auto.imzml.txt Tue Nov 03 22:41:21 2020 +0000 @@ -1,4 +1,4 @@ imzML file: total 452 --rw-r--r-- 1 meli meli 436764 Apr 21 12:43 ibd --rw-r--r-- 1 meli meli 22860 Apr 21 12:43 imzml +-rw-rw-r-- 1 meli meli 436764 Aug 30 13:48 ibd +-rw-rw-r-- 1 meli meli 22860 Aug 30 13:48 imzml diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/123_combined_auto.pdf Binary file test-data/123_combined_auto.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/12_combined.ibd Binary file test-data/12_combined.ibd has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/12_combined.imzml --- a/test-data/12_combined.imzml Wed May 13 17:56:03 2020 +0000 +++ b/test-data/12_combined.imzml Tue Nov 03 22:41:21 2020 +0000 @@ -9,8 +9,8 @@ - - + + @@ -42,7 +42,7 @@ - + diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/12_combined.imzml.txt --- a/test-data/12_combined.imzml.txt Wed May 13 17:56:03 2020 +0000 +++ b/test-data/12_combined.imzml.txt Tue Nov 03 22:41:21 2020 +0000 @@ -1,4 +1,4 @@ imzML file: total 352 --rw-r--r-- 1 meli meli 335976 Apr 21 12:45 ibd --rw-r--r-- 1 meli meli 18225 Apr 21 12:45 imzml +-rw-rw-r-- 1 meli meli 335976 Aug 30 13:49 ibd +-rw-rw-r-- 1 meli meli 18225 Aug 30 13:49 imzml diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/12_combined_QC.pdf Binary file test-data/12_combined_QC.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/2123_auto_combined.ibd Binary file test-data/2123_auto_combined.ibd has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/2123_auto_combined.imzml --- a/test-data/2123_auto_combined.imzml Wed May 13 17:56:03 2020 +0000 +++ b/test-data/2123_auto_combined.imzml Tue Nov 03 22:41:21 2020 +0000 @@ -9,8 +9,8 @@ - - + + @@ -42,7 +42,7 @@ - + diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/2123_auto_combined.imzml.txt --- a/test-data/2123_auto_combined.imzml.txt Wed May 13 17:56:03 2020 +0000 +++ b/test-data/2123_auto_combined.imzml.txt Tue Nov 03 22:41:21 2020 +0000 @@ -1,4 +1,4 @@ imzML file: total 656 --rw-r--r-- 1 meli meli 638340 Apr 21 12:46 ibd --rw-r--r-- 1 meli meli 32132 Apr 21 12:46 imzml +-rw-rw-r-- 1 meli meli 638340 Aug 30 13:50 ibd +-rw-rw-r-- 1 meli meli 32132 Aug 30 13:50 imzml diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/2123_auto_combined_QC.pdf Binary file test-data/2123_auto_combined_QC.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/Heatmaps_LM8_file16.pdf Binary file test-data/Heatmaps_LM8_file16.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/Heatmaps_analyze75.pdf Binary file test-data/Heatmaps_analyze75.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/Heatmaps_imzml.pdf Binary file test-data/Heatmaps_imzml.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/Heatmaps_processed.pdf Binary file test-data/Heatmaps_processed.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/Heatmaps_rdata.pdf Binary file test-data/Heatmaps_rdata.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/Plot_analyze75.pdf Binary file test-data/Plot_analyze75.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/Plot_analyze75_allpixels.pdf Binary file test-data/Plot_analyze75_allpixels.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/Plot_imzml.pdf Binary file test-data/Plot_imzml.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/Plot_picked.pdf Binary file test-data/Plot_picked.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/Plot_processed.pdf Binary file test-data/Plot_processed.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/Plot_rdata.pdf Binary file test-data/Plot_rdata.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/QC_analyze75.pdf Binary file test-data/QC_analyze75.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/QC_empty_spectra.pdf Binary file test-data/QC_empty_spectra.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/QC_imzml.pdf Binary file test-data/QC_imzml.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/QC_rdata.pdf Binary file test-data/QC_rdata.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/analyze75_filtered2.pdf Binary file test-data/analyze75_filtered2.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/centroids_proc.pdf Binary file test-data/centroids_proc.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/centroids_rdata.pdf Binary file test-data/centroids_rdata.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/cluster_skm.RData Binary file test-data/cluster_skm.RData has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/imzml_filtered3.pdf Binary file test-data/imzml_filtered3.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/imzml_filtered4.pdf Binary file test-data/imzml_filtered4.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/imzml_filtered5.pdf Binary file test-data/imzml_filtered5.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/imzml_filtered8.pdf Binary file test-data/imzml_filtered8.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/kmeans_analyze.pdf Binary file test-data/kmeans_analyze.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/out3.ibd Binary file test-data/out3.ibd has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/out3.imzml --- a/test-data/out3.imzml Wed May 13 17:56:03 2020 +0000 +++ b/test-data/out3.imzml Tue Nov 03 22:41:21 2020 +0000 @@ -9,8 +9,8 @@ - - + + @@ -42,7 +42,7 @@ - + diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/out3.imzml.txt --- a/test-data/out3.imzml.txt Wed May 13 17:56:03 2020 +0000 +++ b/test-data/out3.imzml.txt Tue Nov 03 22:41:21 2020 +0000 @@ -1,4 +1,4 @@ imzML file: total 24 --rw-r--r-- 1 meli meli 9616 Mär 24 20:25 ibd --rw-r--r-- 1 meli meli 8958 Mär 24 20:25 imzml +-rw-rw-r-- 1 meli meli 9616 Sep 27 10:51 ibd +-rw-rw-r-- 1 meli meli 8958 Sep 27 10:51 imzml diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/out4.ibd Binary file test-data/out4.ibd has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/out4.imzml --- a/test-data/out4.imzml Wed May 13 17:56:03 2020 +0000 +++ b/test-data/out4.imzml Tue Nov 03 22:41:21 2020 +0000 @@ -9,8 +9,8 @@ - - + + @@ -42,7 +42,7 @@ - + diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/out4.imzml.txt --- a/test-data/out4.imzml.txt Wed May 13 17:56:03 2020 +0000 +++ b/test-data/out4.imzml.txt Tue Nov 03 22:41:21 2020 +0000 @@ -1,4 +1,4 @@ imzML file: total 44 --rw-r--r-- 1 meli meli 28792 Mär 24 19:23 ibd --rw-r--r-- 1 meli meli 12046 Mär 24 19:23 imzml +-rw-rw-r-- 1 meli meli 28792 Sep 27 10:52 ibd +-rw-rw-r-- 1 meli meli 12046 Sep 27 10:52 imzml diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/out5.ibd Binary file test-data/out5.ibd has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/out5.imzml --- a/test-data/out5.imzml Wed May 13 17:56:03 2020 +0000 +++ b/test-data/out5.imzml Tue Nov 03 22:41:21 2020 +0000 @@ -9,8 +9,8 @@ - - + + @@ -42,7 +42,7 @@ - + diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/out5.imzml.txt --- a/test-data/out5.imzml.txt Wed May 13 17:56:03 2020 +0000 +++ b/test-data/out5.imzml.txt Tue Nov 03 22:41:21 2020 +0000 @@ -1,4 +1,4 @@ imzML file: total 20 --rw-r--r-- 1 meli meli 380 Mär 24 19:24 ibd --rw-r--r-- 1 meli meli 13525 Mär 24 19:24 imzml +-rw-rw-r-- 1 meli meli 380 Sep 27 10:53 ibd +-rw-rw-r-- 1 meli meli 13525 Sep 27 10:53 imzml diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/out6.ibd Binary file test-data/out6.ibd has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/out6.imzml --- a/test-data/out6.imzml Wed May 13 17:56:03 2020 +0000 +++ b/test-data/out6.imzml Tue Nov 03 22:41:21 2020 +0000 @@ -9,8 +9,8 @@ - - + + @@ -42,7 +42,7 @@ - + diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/out6.imzml.txt --- a/test-data/out6.imzml.txt Wed May 13 17:56:03 2020 +0000 +++ b/test-data/out6.imzml.txt Tue Nov 03 22:41:21 2020 +0000 @@ -1,4 +1,4 @@ imzML file: total 164 --rw-r--r-- 1 meli meli 146896 Mär 24 19:25 ibd --rw-r--r-- 1 meli meli 18221 Mär 24 19:25 imzml +-rw-rw-r-- 1 meli meli 146896 Sep 27 10:53 ibd +-rw-rw-r-- 1 meli meli 18221 Sep 27 10:53 imzml diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/out7.ibd Binary file test-data/out7.ibd has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/out7.imzml --- a/test-data/out7.imzml Wed May 13 17:56:03 2020 +0000 +++ b/test-data/out7.imzml Tue Nov 03 22:41:21 2020 +0000 @@ -9,8 +9,8 @@ - - + + @@ -42,7 +42,7 @@ - + diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/out7.imzml.txt --- a/test-data/out7.imzml.txt Wed May 13 17:56:03 2020 +0000 +++ b/test-data/out7.imzml.txt Tue Nov 03 22:41:21 2020 +0000 @@ -1,4 +1,4 @@ imzML file: total 116 --rw-r--r-- 1 meli meli 95976 Mär 24 19:26 ibd --rw-r--r-- 1 meli meli 18199 Mär 24 19:26 imzml +-rw-rw-r-- 1 meli meli 95976 Sep 27 10:54 ibd +-rw-rw-r-- 1 meli meli 18199 Sep 27 10:54 imzml diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/out8.ibd Binary file test-data/out8.ibd has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/out8.imzml --- a/test-data/out8.imzml Wed May 13 17:56:03 2020 +0000 +++ b/test-data/out8.imzml Tue Nov 03 22:41:21 2020 +0000 @@ -9,9 +9,9 @@ - - - + + + @@ -42,7 +42,7 @@ - + @@ -90,15 +90,15 @@ - - + + - - - + + + @@ -118,16 +118,16 @@ - - - + + + - - - + + + @@ -147,16 +147,16 @@ - - - + + + - - - + + + @@ -176,16 +176,16 @@ - - - + + + - - - + + + @@ -205,16 +205,16 @@ - - - + + + - - - + + + diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/out8.imzml.txt --- a/test-data/out8.imzml.txt Wed May 13 17:56:03 2020 +0000 +++ b/test-data/out8.imzml.txt Tue Nov 03 22:41:21 2020 +0000 @@ -1,4 +1,4 @@ imzML file: -total 348 --rw-r--r-- 1 meli meli 335976 Mär 24 19:27 ibd --rw-r--r-- 1 meli meli 12402 Mär 24 19:27 imzml +total 260 +-rw-rw-r-- 1 meli meli 248824 Sep 27 11:44 ibd +-rw-rw-r-- 1 meli meli 12397 Sep 27 11:44 imzml diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/pca_imzml.pdf Binary file test-data/pca_imzml.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/picked.ibd Binary file test-data/picked.ibd has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/picked.imzml --- a/test-data/picked.imzml Wed May 13 17:56:03 2020 +0000 +++ b/test-data/picked.imzml Tue Nov 03 22:41:21 2020 +0000 @@ -8,8 +8,8 @@ - - + + diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/picked.imzml.txt --- a/test-data/picked.imzml.txt Wed May 13 17:56:03 2020 +0000 +++ b/test-data/picked.imzml.txt Tue Nov 03 22:41:21 2020 +0000 @@ -1,4 +1,4 @@ imzML file: total 192 --rw-r--r-- 1 meli meli 157984 Apr 21 12:42 ibd --rw-r--r-- 1 meli meli 35012 Apr 21 12:42 imzml +-rw-rw-r-- 1 meli meli 157984 Aug 30 13:47 ibd +-rw-rw-r-- 1 meli meli 35012 Aug 30 13:47 imzml diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/picked_QC.pdf Binary file test-data/picked_QC.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/preprocessing_results1.ibd Binary file test-data/preprocessing_results1.ibd has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/preprocessing_results1.imzml --- a/test-data/preprocessing_results1.imzml Wed May 13 17:56:03 2020 +0000 +++ b/test-data/preprocessing_results1.imzml Tue Nov 03 22:41:21 2020 +0000 @@ -9,8 +9,8 @@ - - + + @@ -42,7 +42,7 @@ - + diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/preprocessing_results1.imzml.txt --- a/test-data/preprocessing_results1.imzml.txt Wed May 13 17:56:03 2020 +0000 +++ b/test-data/preprocessing_results1.imzml.txt Tue Nov 03 22:41:21 2020 +0000 @@ -1,4 +1,4 @@ imzML file: total 24 --rw-r--r-- 1 meli meli 216 Mai 10 17:37 ibd --rw-r--r-- 1 meli meli 18090 Mai 10 17:37 imzml +-rw-rw-r-- 1 meli meli 216 Oct 5 19:57 ibd +-rw-rw-r-- 1 meli meli 18090 Oct 5 19:57 imzml diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/preprocessing_results1.pdf Binary file test-data/preprocessing_results1.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/preprocessing_results2.ibd Binary file test-data/preprocessing_results2.ibd has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/preprocessing_results2.imzml --- a/test-data/preprocessing_results2.imzml Wed May 13 17:56:03 2020 +0000 +++ b/test-data/preprocessing_results2.imzml Tue Nov 03 22:41:21 2020 +0000 @@ -9,8 +9,8 @@ - - + + @@ -42,7 +42,7 @@ - + diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/preprocessing_results2.imzml.txt --- a/test-data/preprocessing_results2.imzml.txt Wed May 13 17:56:03 2020 +0000 +++ b/test-data/preprocessing_results2.imzml.txt Tue Nov 03 22:41:21 2020 +0000 @@ -1,4 +1,4 @@ imzML file: total 64 --rw-r--r-- 1 meli meli 37404 Mai 10 17:38 ibd --rw-r--r-- 1 meli meli 22796 Mai 10 17:38 imzml +-rw-rw-r-- 1 meli meli 37404 Oct 5 19:57 ibd +-rw-rw-r-- 1 meli meli 22796 Oct 5 19:57 imzml diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/preprocessing_results2.pdf Binary file test-data/preprocessing_results2.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/preprocessing_results3.ibd Binary file test-data/preprocessing_results3.ibd has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/preprocessing_results3.imzml --- a/test-data/preprocessing_results3.imzml Wed May 13 17:56:03 2020 +0000 +++ b/test-data/preprocessing_results3.imzml Tue Nov 03 22:41:21 2020 +0000 @@ -9,8 +9,8 @@ - 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- + + @@ -42,7 +42,7 @@ - + @@ -86,15 +86,15 @@ - - + + - - - + + + @@ -115,15 +115,15 @@ - - + + - - - + + + @@ -144,15 +144,15 @@ - - + + - - - + + + @@ -173,15 +173,15 @@ - - + + - - - + + + @@ -202,15 +202,15 @@ - - + + - - - + + + @@ -231,15 +231,15 @@ - - + + - - - + + + @@ -260,15 +260,15 @@ - - + + - - - + + + @@ -289,15 +289,15 @@ - - + + - - - + + + @@ -318,15 +318,15 @@ - - + + - - - + + + diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/preprocessing_results4.imzml.txt --- a/test-data/preprocessing_results4.imzml.txt Wed May 13 17:56:03 2020 +0000 +++ b/test-data/preprocessing_results4.imzml.txt Tue Nov 03 22:41:21 2020 +0000 @@ -1,4 +1,4 @@ imzML file: total 84 --rw-r--r-- 1 meli meli 63256 Mai 10 17:40 ibd --rw-r--r-- 1 meli meli 18199 Mai 10 17:40 imzml +-rw-rw-r-- 1 meli meli 62696 Oct 5 19:58 ibd +-rw-rw-r-- 1 meli meli 18199 Oct 5 19:58 imzml diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/preprocessing_results4.pdf Binary file test-data/preprocessing_results4.pdf has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/preprocessing_results5.ibd Binary file test-data/preprocessing_results5.ibd has changed diff -r 413a1b74f496 -r e0bbaf9f7da0 test-data/preprocessing_results5.imzml --- a/test-data/preprocessing_results5.imzml Wed May 13 17:56:03 2020 +0000 +++ b/test-data/preprocessing_results5.imzml Tue Nov 03 22:41:21 2020 +0000 @@ -9,8 +9,8 @@ - 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