# HG changeset patch
# User galaxyp
# Date 1645563069 0
# Node ID 4cb6c83d377718a9a5dca8017772b0eaa53c708a
"planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/cardinal commit badc51fcd74ba0c14cd1ae64d5f524291fa11441"
diff -r 000000000000 -r 4cb6c83d3777 macros.xml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/macros.xml Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,328 @@
+
+ 2.10.0
+
+
+
+ bioconductor-cardinal
+
+
+
+
+
+
+ /dev/null | grep -v -i "WARNING: ")
+ ]]>
+
+
+
+
+
+
+
+
+
+
+
+ 0, for if conditions
+ npeaks= sum(int_matrix>0)
+ ## Number of NA in spectra matrix
+ infcount = sum(is.infinite(int_matrix))
+ ## Number of duplicated coordinates
+ dupl_coord = sum(duplicated(coord(msidata)))
+ properties = c("Number of m/z features",
+ "Range of m/z values",
+ "Number of pixels",
+ "Range of x coordinates",
+ "Range of y coordinates",
+ "Range of intensities",
+ "Number of NA intensities",
+ "Number of Inf intensities",
+ "Number of duplicated coordinates")
+
+ values = c(paste0(maxfeatures),
+ paste0(minmz, " - ", maxmz),
+ paste0(pixelcount),
+ paste0(minimumx, " - ", maximumx),
+ paste0(minimumy, " - ", maximumy),
+ paste0(minint, " - ", maxint),
+ paste0(NAcount),
+ paste0(infcount),
+ paste0(dupl_coord))
+
+ property_df = data.frame(properties, values)
+ ]]>
+
+ `_
+ ]]>
+ `_
+ - Analyze7.5 (upload hdr, img and t2m file via the "composite" function)
+ - Cardinal "MSImageSet" or "MSImagingExperiment" saved as .RData
+ ]]>
+
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+ 10.1093/bioinformatics/btv146
+ 10.1093/gigascience/giz143
+
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diff -r 000000000000 -r 4cb6c83d3777 spatial_DGMM.xml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/spatial_DGMM.xml Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,309 @@
+
+ mass spectrometry imaging spatial DGMM
+
+ macros.xml
+
+
+ r-gridextra
+
+
+
+
+
+ 0)
+{
+
+ ## set seed to make analysis reproducible
+ set.seed($setseed)
+
+
+ ## single ion segmentation
+ dgmm <- spatialDGMM(msidata,
+ r = c($r),
+ k = c($k),
+ #if str($sample_groups.group) == 'single_group':
+ groups = as.factor(rep("$infile.display_name", ncol(msidata))),
+ #else
+ groups = msidata\$annotation,
+ #end if
+ method = "$method",
+ dist = "$dist",
+ annealing = $annealing,
+ init = "$init",
+ p0 = $p0,
+ iter.max = $iter_max,
+ tol = $tol)
+
+ ## Summary results table
+ dgmm_summary <- as.data.frame(summary(dgmm))
+ colnames(dgmm_summary) <- c('r', 'k', 'Feature', 'Classes/group')
+ dgmm_summary\$'m/z' <- mz(msidata)
+ feature_n <- dgmm_summary\$Feature
+ dgmm_summary\$Feature <- NULL
+ dgmm_summary\$Feature <- feature_n
+ write.table(dgmm_summary, file="$dgmm_summary", quote = FALSE, row.names = FALSE, col.names=TRUE, sep = "\t")
+
+ ## Results images
+ for (dgmm_repeat in 1:nrow(dgmm_summary)){
+ print(image(dgmm, values="class", model=dgmm_repeat))}
+ dev.off() ## closes pdf file
+
+ ## optional outputs
+ pixel_names <- paste0("xy_", coord(dgmm)\$x, "_", coord(dgmm)\$y)
+
+ #if $output_probability:
+ dir.create("DGMM_probability")
+ for (dgmm_repeat in 1:nrow(dgmm_summary)){
+ name_repeat <- file.path(paste0("DGMM_probability/probability_r", dgmm_summary\$r[dgmm_repeat], "_k", dgmm_summary\$k[dgmm_repeat], "_mz", dgmm_summary\$`m/z`[dgmm_repeat], ".tabular"))
+ prob_df <- data.frame(coord(dgmm)\$x, coord(dgmm)\$y, pixel_names, resultData(dgmm, dgmm_repeat, "class"), resultData(dgmm, dgmm_repeat, "probability"))
+ colnames(prob_df)[1:4] <- c("x", "y", "pixel_names", "class")
+ write.table(prob_df, file=name_repeat, quote = FALSE, row.names = FALSE, col.names=TRUE, sep = "\t")
+ }
+ #end if
+
+ #if $output_estimates:
+ dir.create("DGMM_estimates")
+ for (dgmm_repeat in 1:nrow(dgmm_summary)){
+ name_repeat <- file.path(paste0("DGMM_estimates/estimates_r", dgmm_summary\$r[dgmm_repeat], "_k", dgmm_summary\$k[dgmm_repeat], "_mz", dgmm_summary\$`m/z`[dgmm_repeat], ".tabular"))
+ est_df <- resultData(dgmm, dgmm_repeat, "estimates")
+ write.table(est_df, file=name_repeat, quote = FALSE, row.names = FALSE, col.names=TRUE, sep = "\t")
+ }
+ #end if
+
+ #if $output_plots:
+ dir.create("DGMM_plots")
+ for (dgmm_repeat in 1:nrow(dgmm_summary)){
+ name_repeat <- file.path(paste0("DGMM_plots/plot_r", dgmm_summary\$r[dgmm_repeat], "_k", dgmm_summary\$k[dgmm_repeat], "_mz", dgmm_summary\$`m/z`[dgmm_repeat], ".png"))
+ png(file=name_repeat)
+ print(plot(dgmm, model=dgmm_repeat, lwd=2))
+ dev.off()
+ }
+ #end if
+
+ ## optional output as .RData
+ #if $output_rdata:
+ ## save as (.RData)
+ save(dgmm, file="$dgmm_rdata")
+ #end if
+
+}else{
+ print("Inputfile has no intensities > 0")
+}
+
+ ]]>
+
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+
+
+ output_rdata
+
+
+ output_estimates
+
+
+
+ output_probability
+
+
+
+ output_plots
+
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+ 10.1093/bioinformatics/btv146
+ 10.1093/bioinformatics/btz345
+
+
+
diff -r 000000000000 -r 4cb6c83d3777 static/images/classification_overview.png
Binary file static/images/classification_overview.png has changed
diff -r 000000000000 -r 4cb6c83d3777 test-data/112_annotation_output.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/112_annotation_output.tabular Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,16 @@
+x y sample_name file_name column_name
+1 1 msidata_1.RData file_one col1
+1 2 msidata_1.RData file_one col1
+1 3 msidata_1.RData file_one col1
+7 1 123_combined.RData file_one col1
+7 2 123_combined.RData file_one col1
+7 3 123_combined.RData file_one col1
+9 1 123_combined.RData file_two col2
+10 1 123_combined.RData file_two col3
+9 2 123_combined.RData file_two col2
+10 2 123_combined.RData file_two col3
+9 3 123_combined.RData file_two col2
+10 3 123_combined.RData file_two col3
+15 1 123_combined.RData file_three col3
+15 2 123_combined.RData file_three col3
+15 3 123_combined.RData file_three col3
diff -r 000000000000 -r 4cb6c83d3777 test-data/112_auto_combined.ibd
Binary file test-data/112_auto_combined.ibd has changed
diff -r 000000000000 -r 4cb6c83d3777 test-data/112_auto_combined.imzml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/112_auto_combined.imzml Tue Feb 22 20:51:09 2022 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/112_auto_combined.imzml.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/112_auto_combined.imzml.txt Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,4 @@
+imzML file:
+total 556
+-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 000000000000 -r 4cb6c83d3777 test-data/112_auto_combined_QC.pdf
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diff -r 000000000000 -r 4cb6c83d3777 test-data/123_annotation.ibd
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diff -r 000000000000 -r 4cb6c83d3777 test-data/123_annotation.imzml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/123_annotation.imzml Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,394 @@
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diff -r 000000000000 -r 4cb6c83d3777 test-data/123_annotation.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/123_annotation.tabular Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,13 @@
+x y file_name column_name
+1 1 file_one col1
+1 2 file_one col1
+1 3 file_one col1
+3 1 file_two col2
+3 2 file_two col2
+3 3 file_two col2
+4 1 file_two col3
+4 2 file_two col3
+4 3 file_two col3
+9 1 file_three col3
+9 2 file_three col3
+9 3 file_three col3
diff -r 000000000000 -r 4cb6c83d3777 test-data/123_annotation_output.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/123_annotation_output.tabular Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,13 @@
+x y sample_name file_name column_name
+1 1 File1 file_one col1
+1 2 File1 file_one col1
+1 3 File1 file_one col1
+3 1 File2 file_two col2
+4 1 File2 file_two col3
+3 2 File2 file_two col2
+4 2 File2 file_two col3
+3 3 File2 file_two col2
+4 3 File2 file_two col3
+9 1 File3 file_three col3
+9 2 File3 file_three col3
+9 3 File3 file_three col3
diff -r 000000000000 -r 4cb6c83d3777 test-data/123_auto_combined.imzml.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/123_auto_combined.imzml.txt Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,4 @@
+imzML file:
+total 556
+-rw-r--r-- 1 meli meli 537552 Feb 12 12:25 ibd
+-rw-r--r-- 1 meli meli 25466 Feb 12 12:25 imzml
diff -r 000000000000 -r 4cb6c83d3777 test-data/123_combine.rdata
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diff -r 000000000000 -r 4cb6c83d3777 test-data/123_combined.RData
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diff -r 000000000000 -r 4cb6c83d3777 test-data/123_combined.ibd
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diff -r 000000000000 -r 4cb6c83d3777 test-data/123_combined.imzml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/123_combined.imzml Tue Feb 22 20:51:09 2022 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/123_combined.imzml.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/123_combined.imzml.txt Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,4 @@
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diff -r 000000000000 -r 4cb6c83d3777 test-data/123_combined_QC.pdf
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/123_combined_auto.imzml.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/123_combined_auto.imzml.txt Tue Feb 22 20:51:09 2022 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/123_combined_auto.pdf
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diff -r 000000000000 -r 4cb6c83d3777 test-data/123_combined_auto.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/12_annotation_output.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/12_combined.imzml.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/12_combined.imzml.txt Tue Feb 22 20:51:09 2022 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/12_combined_QC.pdf
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diff -r 000000000000 -r 4cb6c83d3777 test-data/2123_annotation_output.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/2123_auto_combined.imzml.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/empty_spectra.rdata
Binary file test-data/empty_spectra.rdata has changed
diff -r 000000000000 -r 4cb6c83d3777 test-data/estimates_r1_k6_mz1135.93347167969.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/estimates_r1_k6_mz1135.93347167969.tabular Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,4 @@
+group class mean var
+files_ 1 0.172268980321456 0.133976695047921
+files_ 2 4.88607208725277 0.301220362077463
+files_ 3 6.64940193494161 0.752878508867188
diff -r 000000000000 -r 4cb6c83d3777 test-data/estimates_r2_k10_mz1200.46533203125.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/estimates_r2_k10_mz1200.46533203125.tabular Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,6 @@
+group class mean var
+bg 1 0.216553505243044 0.158967083338173
+bg 2 4.13395686852547 0.859771560896229
+circle 3 3.16694802842791 0.372813860593546
+circle 4 4.48944198265987 1.71739690046886
+square 5 3.8928901507304 1.21620428871296
diff -r 000000000000 -r 4cb6c83d3777 test-data/features_out1.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/features_out1.tabular Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,1200 @@
+mz_names mz sample_mean sample_median sample_sd sample_sem intensity_sum number_peaks
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diff -r 000000000000 -r 4cb6c83d3777 test-data/features_out3.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/features_out3.tabular Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,1200 @@
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diff -r 000000000000 -r 4cb6c83d3777 test-data/features_out4.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/features_out4.tabular Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,10399 @@
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diff -r 000000000000 -r 4cb6c83d3777 test-data/features_test1.tabular
diff -r 000000000000 -r 4cb6c83d3777 test-data/features_test2.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/features_test2.tabular Tue Feb 22 20:51:09 2022 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/features_test3.tabular
diff -r 000000000000 -r 4cb6c83d3777 test-data/features_test4.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/features_test4.tabular Tue Feb 22 20:51:09 2022 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/features_test5.tabular
diff -r 000000000000 -r 4cb6c83d3777 test-data/features_test6.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/features_test7.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/features_test7.tabular Tue Feb 22 20:51:09 2022 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/featuresofinterest5.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/imzml_filtered3.pdf
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diff -r 000000000000 -r 4cb6c83d3777 test-data/imzml_filtered4.pdf
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diff -r 000000000000 -r 4cb6c83d3777 test-data/imzml_filtered5.pdf
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diff -r 000000000000 -r 4cb6c83d3777 test-data/imzml_filtered8.pdf
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diff -r 000000000000 -r 4cb6c83d3777 test-data/inputcalibrantfile1.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/inputcalibrantfile1.tabular Tue Feb 22 20:51:09 2022 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/inputcalibrantfile2.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/inputcalibrantfile2.txt Tue Feb 22 20:51:09 2022 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/inputpeptides.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/inputpeptides.tabular Tue Feb 22 20:51:09 2022 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/inputpeptides2.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/inputpeptides2.tabular Tue Feb 22 20:51:09 2022 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/inputpixels_2column.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/int_matrix1.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/int_matrix3.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/int_matrix3.tabular Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,1200 @@
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diff -r 000000000000 -r 4cb6c83d3777 test-data/kmeans_analyze.pdf
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diff -r 000000000000 -r 4cb6c83d3777 test-data/mean_out2.tabular
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diff -r 000000000000 -r 4cb6c83d3777 test-data/msidata_2.RData
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diff -r 000000000000 -r 4cb6c83d3777 test-data/msidata_3.RData
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diff -r 000000000000 -r 4cb6c83d3777 test-data/out3.imzml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/out3.imzml.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/out3.imzml.txt Tue Feb 22 20:51:09 2022 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/out4.ibd
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/out4.imzml.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/out5.ibd
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/out5.imzml.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/out6.ibd
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diff -r 000000000000 -r 4cb6c83d3777 test-data/out6.imzml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/out6.imzml.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/out6.imzml.txt Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,4 @@
+imzML file:
+total 164
+-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 000000000000 -r 4cb6c83d3777 test-data/out7.ibd
Binary file test-data/out7.ibd has changed
diff -r 000000000000 -r 4cb6c83d3777 test-data/out7.imzml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/out7.imzml Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,336 @@
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diff -r 000000000000 -r 4cb6c83d3777 test-data/out7.imzml.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/out7.imzml.txt Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,4 @@
+imzML file:
+total 116
+-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 000000000000 -r 4cb6c83d3777 test-data/out8.ibd
Binary file test-data/out8.ibd has changed
diff -r 000000000000 -r 4cb6c83d3777 test-data/out8.imzml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/out8.imzml Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,224 @@
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diff -r 000000000000 -r 4cb6c83d3777 test-data/out8.imzml.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/out8.imzml.txt Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,4 @@
+imzML file:
+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 000000000000 -r 4cb6c83d3777 test-data/pca_imzml.pdf
Binary file test-data/pca_imzml.pdf has changed
diff -r 000000000000 -r 4cb6c83d3777 test-data/picked.ibd
Binary file test-data/picked.ibd has changed
diff -r 000000000000 -r 4cb6c83d3777 test-data/picked.imzml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/picked.imzml Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,580 @@
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diff -r 000000000000 -r 4cb6c83d3777 test-data/picked.imzml.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/picked.imzml.txt Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,4 @@
+imzML file:
+total 192
+-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 000000000000 -r 4cb6c83d3777 test-data/picked.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/picked.tabular Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,19 @@
+x y sample_name
+1 1 File1
+1 2 File1
+1 3 File1
+3 1 File1
+4 1 File1
+3 2 File1
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+3 3 File1
+4 3 File1
+11 1 File2
+12 1 File2
+11 2 File2
+12 2 File2
+11 3 File2
+12 3 File2
+17 1 File2
+17 2 File2
+17 3 File2
diff -r 000000000000 -r 4cb6c83d3777 test-data/picked_QC.pdf
Binary file test-data/picked_QC.pdf has changed
diff -r 000000000000 -r 4cb6c83d3777 test-data/pixel_annotation_file1.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/pixel_annotation_file1.tabular Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,24 @@
+1 1 Fold1 A
+2 1 Fold1 A
+3 1 Fold1 A
+4 1 Fold1 A
+1 2 Fold1 B
+2 2 Fold1 B
+3 2 Fold1 B
+4 2 Fold1 B
+1 3 Fold1 C
+2 3 Fold1 C
+3 3 Fold1 C
+4 3 Fold1 C
+10 1 Fold2 A
+11 1 Fold2 A
+12 1 Fold2 A
+13 1 Fold2 A
+10 2 Fold2 B
+11 2 Fold2 B
+12 2 Fold2 B
+13 2 Fold2 B
+10 3 Fold2 C
+11 3 Fold2 C
+12 3 Fold2 C
+13 3 Fold2 C
diff -r 000000000000 -r 4cb6c83d3777 test-data/pixel_out2.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/pixel_out2.tabular Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,10 @@
+spectra_names x_values y_values pixel_order peaks_per_spectrum median_intensity spectrum_TIC maximum_intensity most_abundant_mz annotation
+xy_1_1 1 1 1 3672 11 42479 43 1267.525390625 col1
+xy_2_1 2 1 2 3672 8 29179 20 1264.42407226562 col2
+xy_3_1 3 1 3 3672 9 37005 42 1267.525390625 col3
+xy_1_2 1 2 4 3672 11 42306 49 1264.38171386719 col1
+xy_2_2 2 2 5 3672 8 30350 21 1267.525390625 col2
+xy_3_2 3 2 6 3672 9 35955 39 1199.55615234375 col3
+xy_1_3 1 3 7 3672 11 43872 84 1199.59753417969 col1
+xy_2_3 2 3 8 3672 9 33204 26 1267.48278808594 col2
+xy_3_3 3 3 9 3672 10 37961 47 1199.55615234375 col3
diff -r 000000000000 -r 4cb6c83d3777 test-data/pixel_out3.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/pixel_out3.tabular Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,10 @@
+spectra_names x_values y_values pixel_order peaks_per_spectrum median_intensity spectrum_TIC maximum_intensity most_abundant_mz mz_count
+xy_1_1 1 1 1 241 0 22.92 2.48 329.083343505859 0
+xy_2_1 2 1 2 332 0 29.26 2.02 328.916687011719 0
+xy_3_1 3 1 3 415 0 24.43 1.43 328.916687011719 0
+xy_1_2 1 2 4 343 0 39.62 2.59 329 0
+xy_2_2 2 2 5 301 0 18.34 2.38 328.916687011719 0
+xy_3_2 3 2 6 194 0 10.79 1.06 345.083343505859 0
+xy_1_3 1 3 7 308 0 14.68 0.74 328.916687011719 0
+xy_2_3 2 3 8 367 0 24.87 1.33 329 0
+xy_3_3 3 3 9 323 0 35.18 1.73 329.083343505859 0
diff -r 000000000000 -r 4cb6c83d3777 test-data/pixel_out4.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/pixel_out4.tabular Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,10 @@
+spectra_names x_values y_values pixel_order peaks_per_spectrum median_intensity spectrum_TIC maximum_intensity most_abundant_mz mz_count
+xy_1_1 1 1 1 1662 0 121.85 3.05 152.928453433486 7
+xy_2_1 2 1 2 2512 0 182.32 4.76 153.081458377151 8
+xy_3_1 3 1 3 2523 0 161.81 3.48 152.989637050972 17
+xy_1_2 1 2 4 2508 0 200.96 4.6 153.081458377151 16
+xy_2_2 2 2 5 2273 0 135.31 2.38 328.905406095478 10
+xy_3_2 3 2 6 1908 0 108.4 1.97 171.257828125883 9
+xy_1_3 1 3 7 2160 0 127.85 2.27 153.173334812658 8
+xy_2_3 2 3 8 2523 0 168.27 3.83 152.989637050972 15
+xy_3_3 3 3 9 2788 0 243.54 9.24 153.081458377151 8
diff -r 000000000000 -r 4cb6c83d3777 test-data/pixels_test1.tabular
diff -r 000000000000 -r 4cb6c83d3777 test-data/pixels_test2.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/pixels_test2.tabular Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,25 @@
+pixel names x y predicted condition
+xy_1_1 1 1 A
+xy_2_1 2 1 A
+xy_3_1 3 1 A
+xy_4_1 4 1 A
+xy_1_2 1 2 B
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+xy_3_2 3 2 B
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+xy_1_3 1 3 C
+xy_2_3 2 3 C
+xy_3_3 3 3 C
+xy_4_3 4 3 C
+xy_10_1 10 1 A
+xy_11_1 11 1 A
+xy_12_1 12 1 A
+xy_13_1 13 1 A
+xy_10_2 10 2 B
+xy_11_2 11 2 B
+xy_12_2 12 2 B
+xy_13_2 13 2 B
+xy_10_3 10 3 B
+xy_11_3 11 3 C
+xy_12_3 12 3 C
+xy_13_3 13 3 C
diff -r 000000000000 -r 4cb6c83d3777 test-data/pixels_test3.tabular
diff -r 000000000000 -r 4cb6c83d3777 test-data/pixels_test4.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/pixels_test4.tabular Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,25 @@
+pixel names x y predicted condition
+xy_1_1 1 1 A
+xy_2_1 2 1 C
+xy_3_1 3 1 B
+xy_4_1 4 1 C
+xy_1_2 1 2 C
+xy_2_2 2 2 C
+xy_3_2 3 2 B
+xy_4_2 4 2 A
+xy_1_3 1 3 A
+xy_2_3 2 3 B
+xy_3_3 3 3 C
+xy_4_3 4 3 A
+xy_10_1 10 1 A
+xy_11_1 11 1 C
+xy_12_1 12 1 C
+xy_13_1 13 1 B
+xy_10_2 10 2 B
+xy_11_2 11 2 A
+xy_12_2 12 2 C
+xy_13_2 13 2 A
+xy_10_3 10 3 C
+xy_11_3 11 3 B
+xy_12_3 12 3 B
+xy_13_3 13 3 C
diff -r 000000000000 -r 4cb6c83d3777 test-data/pixels_test5.tabular
diff -r 000000000000 -r 4cb6c83d3777 test-data/pixels_test6.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/pixels_test6.tabular Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,25 @@
+pixel names x y predicted condition A B C
+xy_1_1 1 1 A 0.434439526064797 0.195646317191818 0.369914156743386
+xy_2_1 2 1 A 0.38219998209377 0.242372158141275 0.375427859764956
+xy_3_1 3 1 B 0.312531499299517 0.385612104162858 0.301856396537625
+xy_4_1 4 1 C 0.393153488582866 0.191107087820634 0.4157394235965
+xy_1_2 1 2 C 0.366986470447772 0.216121568441093 0.416891961111135
+xy_2_2 2 2 C 0.381682206547616 0.213188918797062 0.405128874655322
+xy_3_2 3 2 A 0.376695037169723 0.260689491088564 0.362615471741713
+xy_4_2 4 2 A 0.42305935188829 0.174038449100755 0.402902199010954
+xy_1_3 1 3 A 0.382420991383021 0.249364697048677 0.368214311568302
+xy_2_3 2 3 B 0.272145998315727 0.446525938567718 0.281328063116555
+xy_3_3 3 3 C 0.36296987427851 0.255631013944556 0.381399111776934
+xy_4_3 4 3 A 0.444812272103175 0.132274264153212 0.422913463743613
+xy_10_1 10 1 C 0.376216993893763 0.227584528606788 0.39619847749945
+xy_11_1 11 1 C 0.358430578177403 0.236120068794936 0.405449353027661
+xy_12_1 12 1 C 0.359751662628136 0.218620985552221 0.421627351819643
+xy_13_1 13 1 B 0.101486342705225 0.813997511218961 0.0845161460758142
+xy_10_2 10 2 C 0.354612526523361 0.272635192773437 0.372752280703202
+xy_11_2 11 2 B 0.291635599769993 0.444466545540823 0.263897854689184
+xy_12_2 12 2 C 0.36763798979782 0.203911653614431 0.428450356587749
+xy_13_2 13 2 C 0.344608135177236 0.304026642707691 0.351365222115073
+xy_10_3 10 3 C 0.37046458150651 0.205561286708086 0.423974131785404
+xy_11_3 11 3 C 0.358113833435286 0.262878459144526 0.379007707420187
+xy_12_3 12 3 B 0.180921926305915 0.66902588624642 0.150052187447665
+xy_13_3 13 3 C 0.378266307042675 0.20859472985319 0.413138963104135
diff -r 000000000000 -r 4cb6c83d3777 test-data/pixels_test7.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/pixels_test7.tabular Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,25 @@
+pixel names x y predicted condition
+xy_1_1 1 1 A
+xy_2_1 2 1 A
+xy_3_1 3 1 A
+xy_4_1 4 1 A
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+xy_2_2 2 2 B
+xy_3_2 3 2 B
+xy_4_2 4 2 B
+xy_1_3 1 3 C
+xy_2_3 2 3 C
+xy_3_3 3 3 C
+xy_4_3 4 3 C
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diff -r 000000000000 -r 4cb6c83d3777 test-data/preprocessing_results1.imzml.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/preprocessing_results2.imzml.txt
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diff -r 000000000000 -r 4cb6c83d3777 test-data/preprocessing_results3.imzml.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/preprocessing_results3.imzml.txt Tue Feb 22 20:51:09 2022 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/preprocessing_results4.imzml.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/preprocessing_results4.imzml.txt Tue Feb 22 20:51:09 2022 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/preprocessing_results5.imzml.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/preprocessing_results5.imzml.txt Tue Feb 22 20:51:09 2022 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/probability_r1_k6_mz1023.70806884766.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/probability_r1_k6_mz1023.70806884766.tabular Tue Feb 22 20:51:09 2022 +0000
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+x y pixel_names class X1 X2 X3
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+8 1 xy_8_1 1 0.882194666445594 0.0589026668387033 0.0589026667157024
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+16 1 xy_16_1 1 0.902299530246567 0.0488502348910334 0.0488502348623992
+17 1 xy_17_1 1 0.91438095830872 0.0428095210429658 0.0428095206483141
+18 1 xy_18_1 1 0.86965703861106 0.0651714899324875 0.0651714714564528
+19 1 xy_19_1 1 0.914391215329777 0.0428043924181907 0.0428043922520326
+20 1 xy_20_1 1 0.901958380226524 0.0490208099016594 0.0490208098718167
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diff -r 000000000000 -r 4cb6c83d3777 test-data/probability_r2_k10_mz1135.93347167969.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/probability_r2_k10_mz1135.93347167969.tabular Tue Feb 22 20:51:09 2022 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/spatial_DGMM_input.ibd
Binary file test-data/spatial_DGMM_input.ibd has changed
diff -r 000000000000 -r 4cb6c83d3777 test-data/spatial_DGMM_input.imzML
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/spatial_DGMM_input.imzML Tue Feb 22 20:51:09 2022 +0000
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diff -r 000000000000 -r 4cb6c83d3777 test-data/spectra_1_pixel.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/spectra_1_pixel.tabular Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,3 @@
+1 1
+2 2
+3 3
diff -r 000000000000 -r 4cb6c83d3777 test-data/spectra_info_123_combi.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/spectra_info_123_combi.txt Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,13 @@
+x y column_name Number of Calibrants Number of Peaks TIC per spectrum Most abundant m/z
+1 1 column1 1 1798 121.850390398685 152.91667175293
+1 2 column1 2 2836 200.963327709254 153.08332824707
+1 3 column1 1 2405 127.846644478468 153.16667175293
+3 1 column2 1 2810 182.318354201019 153.08332824707
+3 2 column2 0 2540 135.305841731585 328.916687011719
+3 3 column2 0 2812 168.270181475225 153
+4 1 column3 1 2844 161.809190448268 153
+4 2 column3 0 2157 108.395974184216 171.25
+4 3 column3 1 3168 243.539506603108 153.08332824707
+9 1 column4 1 2844 161.809190448268 153
+9 2 column4 0 2157 108.395974184216 171.25
+9 3 column4 1 3168 243.539506603108 153.08332824707
diff -r 000000000000 -r 4cb6c83d3777 test-data/spectra_info_imzml.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/spectra_info_imzml.txt Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,10 @@
+x y Number of Calibrants Number of Peaks TIC per spectrum Most abundant m/z
+1 1 1 1364 121.850390398685 328.971197672656
+1 2 2 1961 200.963327709254 328.971197672656
+1 3 1 1714 127.846644478468 153.173335465757
+2 1 1 1986 182.318354201019 153.112078382987
+2 2 0 1801 135.305841731585 328.971197672656
+2 3 0 1968 168.270181475225 255.28235280251
+3 1 1 1974 161.809190448268 152.989637701451
+3 2 0 1505 108.395974184216 255.28235280251
+3 3 1 2180 243.539506603108 153.112078382987
diff -r 000000000000 -r 4cb6c83d3777 test-data/tabular_LM8file16.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/tabular_LM8file16.tabular Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,2 @@
+inputmz countpixels percentpixels
+1111.1 0 0
diff -r 000000000000 -r 4cb6c83d3777 test-data/tabular_analyze75.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/tabular_analyze75.tabular Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,3 @@
+inputmz countpixels percentpixels
+1296.7 9 100
+1305.1 9 100
diff -r 000000000000 -r 4cb6c83d3777 test-data/tabular_imzml.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/tabular_imzml.tabular Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,4 @@
+inputmz countpixels percentpixels
+152 9 100
+328.9 9 100
+185.2 6 66.7
diff -r 000000000000 -r 4cb6c83d3777 test-data/tabular_rdata.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/tabular_rdata.tabular Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,2 @@
+inputmz countpixels percentpixels
+328.9 9 100
diff -r 000000000000 -r 4cb6c83d3777 test-data/test1.pdf
Binary file test-data/test1.pdf has changed
diff -r 000000000000 -r 4cb6c83d3777 test-data/test2.pdf
Binary file test-data/test2.pdf has changed
diff -r 000000000000 -r 4cb6c83d3777 test-data/test2.rdata
Binary file test-data/test2.rdata has changed
diff -r 000000000000 -r 4cb6c83d3777 test-data/test3.pdf
Binary file test-data/test3.pdf has changed
diff -r 000000000000 -r 4cb6c83d3777 test-data/test4.pdf
Binary file test-data/test4.pdf has changed
diff -r 000000000000 -r 4cb6c83d3777 test-data/test4.rdata
Binary file test-data/test4.rdata has changed
diff -r 000000000000 -r 4cb6c83d3777 test-data/test5.pdf
Binary file test-data/test5.pdf has changed
diff -r 000000000000 -r 4cb6c83d3777 test-data/test6.pdf
Binary file test-data/test6.pdf has changed
diff -r 000000000000 -r 4cb6c83d3777 test-data/test6.rdata
Binary file test-data/test6.rdata has changed
diff -r 000000000000 -r 4cb6c83d3777 test-data/test7.pdf
Binary file test-data/test7.pdf has changed
diff -r 000000000000 -r 4cb6c83d3777 test-data/test7.rdata
Binary file test-data/test7.rdata has changed
diff -r 000000000000 -r 4cb6c83d3777 test-data/testfile_squares.rdata
Binary file test-data/testfile_squares.rdata has changed
diff -r 000000000000 -r 4cb6c83d3777 test-data/toplabels_proc.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/toplabels_proc.tabular Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,101 @@
+mz r k s classes centers tstatistics p.values adj.p.values
+1199 1 2 0 1 0 0 1 1
+1200 1 2 0 1 3.06556174490187 0 1 1
+1201 1 2 0 1 1.24045880635579 0 1 1
+1202 1 2 0 1 0.269693666034275 0 1 1
+1203 1 2 0 1 0 0 1 1
+1204 1 2 0 1 0 0 1 1
+1205 1 2 0 1 0 0 1 1
+1206 1 2 0 1 0 0 1 1
+1207 1 2 0 1 0 0 1 1
+1208 1 2 0 1 0 0 1 1
+1209 1 2 0 1 1.43794178962708 0 1 1
+1210 1 2 0 1 0.82622406217787 0 1 1
+1211 1 2 0 1 0.249723381466336 0 1 1
+1212 1 2 0 1 0 0 1 1
+1213 1 2 0 1 0 0 1 1
+1214 1 2 0 1 0.247201071845161 0 1 1
+1215 1 2 0 1 0.517291307449341 0 1 1
+1216 1 2 0 1 0 0 1 1
+1217 1 2 0 1 0 0 1 1
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+1219 1 2 0 1 0 0 1 1
+1220 1 2 0 1 0.278993447621663 0 1 1
+1221 1 2 0 1 0 0 1 1
+1222 1 2 0 1 0.241794321272108 0 1 1
+1223 1 2 0 1 1.01245986090766 0 1 1
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diff -r 000000000000 -r 4cb6c83d3777 test-data/toplabels_skm.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/toplabels_skm.tabular Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,21 @@
+mz r k cluster centers withinss betweenss
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diff -r 000000000000 -r 4cb6c83d3777 test-data/toplabels_ssc.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/toplabels_ssc.tabular Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,51 @@
+mz r k s classes centers tstatistics p.values adj.p.values
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diff -r 000000000000 -r 4cb6c83d3777 test-data/xy_coordinates.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/xy_coordinates.tabular Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,3 @@
+0 0 File1
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diff -r 000000000000 -r 4cb6c83d3777 test-data/xy_coordinates2.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/xy_coordinates2.tabular Tue Feb 22 20:51:09 2022 +0000
@@ -0,0 +1,2 @@
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