# HG changeset patch
# User galaxyp
# Date 1645563171 0
# Node ID d3ca64dafdef05ef72f6db49a2943b2fec7966b2
"planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/cardinal commit badc51fcd74ba0c14cd1ae64d5f524291fa11441"
diff -r 000000000000 -r d3ca64dafdef colocalization.xml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/colocalization.xml Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,222 @@
+
+ mass spectrometry imaging colocalization
+
+ macros.xml
+
+
+ r-gridextra
+
+
+
+
+
+ 0 && sum(is.na(spectra(msidata)))==0)
+{
+
+ ## colocalization analysis
+ col_results <- colocalized(msidata,
+ #if str($reference_type.reference) == "mz_ref":
+ mz = $reference_type.mz_value,
+ #else
+ ref = reference_group,
+ #end if
+ n = $n_tophits,
+ sort.by = "$sort_by",
+ threshold = median)
+
+ ## Summary results table
+ col_results_df <- as.data.frame(col_results)
+
+ write.table(col_results_df, file="$coloc_results", quote = FALSE, row.names = FALSE, col.names=TRUE, sep = "\t")
+
+ ## visualize top 10 m/z features
+
+ if (nrow(col_results_df) <= 10)
+ {
+ for (mass in col_results_df\$mz){
+ par(oma=c(0,0,0,1))## margin for image legend
+ print(image(msidata, mz=mass, plusminus=0.25,
+ main= paste0(round(mass, digits = 2)),
+ contrast.enhance = "histogram", strip=FALSE, ylim= c(maximumy,minimumy)))
+ }
+ }else{
+ for (mass in col_results_df\$mz[1:10]){
+ par(oma=c(0,0,0,1))## margin for image legend
+ print(image(msidata, mz=mass, plusminus=0.25,
+ main= paste0(round(mass, digits = 2)),
+ contrast.enhance = "histogram", strip=FALSE, ylim= c(maximumy,minimumy)))
+ }
+ }
+
+
+ dev.off()
+
+}else{
+ print("Inputfile has no intensities > 0")
+}
+
+ ]]>
+
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+ 10.1093/bioinformatics/btv146
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+
+
diff -r 000000000000 -r d3ca64dafdef macros.xml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/macros.xml Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,328 @@
+
+ 2.10.0
+
+
+
+ bioconductor-cardinal
+
+
+
+
+
+
+ /dev/null | grep -v -i "WARNING: ")
+ ]]>
+
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+
+ 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 d3ca64dafdef static/images/classification_overview.png
Binary file static/images/classification_overview.png has changed
diff -r 000000000000 -r d3ca64dafdef 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 20:52:51 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 d3ca64dafdef test-data/112_auto_combined.ibd
Binary file test-data/112_auto_combined.ibd has changed
diff -r 000000000000 -r d3ca64dafdef 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 20:52:51 2022 +0000
@@ -0,0 +1,510 @@
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diff -r 000000000000 -r d3ca64dafdef 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 20:52:51 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 d3ca64dafdef test-data/112_auto_combined_QC.pdf
Binary file test-data/112_auto_combined_QC.pdf has changed
diff -r 000000000000 -r d3ca64dafdef test-data/123_annotation.ibd
Binary file test-data/123_annotation.ibd has changed
diff -r 000000000000 -r d3ca64dafdef test-data/123_annotation.imzml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/123_annotation.imzml Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,394 @@
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diff -r 000000000000 -r d3ca64dafdef test-data/123_annotation.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/123_annotation.tabular Tue Feb 22 20:52:51 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 d3ca64dafdef 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 20:52:51 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 d3ca64dafdef 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 20:52:51 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 d3ca64dafdef test-data/123_combine.rdata
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diff -r 000000000000 -r d3ca64dafdef test-data/123_combined.RData
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diff -r 000000000000 -r d3ca64dafdef test-data/123_combined.ibd
Binary file test-data/123_combined.ibd has changed
diff -r 000000000000 -r d3ca64dafdef test-data/123_combined.imzml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/123_combined.imzml Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,423 @@
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diff -r 000000000000 -r d3ca64dafdef 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 20:52:51 2022 +0000
@@ -0,0 +1,4 @@
+imzML file:
+total 452
+-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 000000000000 -r d3ca64dafdef test-data/123_combined_QC.pdf
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diff -r 000000000000 -r d3ca64dafdef test-data/123_combined_auto.ibd
Binary file test-data/123_combined_auto.ibd has changed
diff -r 000000000000 -r d3ca64dafdef test-data/123_combined_auto.imzml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/123_combined_auto.imzml Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,423 @@
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diff -r 000000000000 -r d3ca64dafdef test-data/123_combined_auto.imzml.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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Binary file test-data/123_combined_auto.pdf has changed
diff -r 000000000000 -r d3ca64dafdef test-data/123_combined_auto.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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--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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diff -r 000000000000 -r d3ca64dafdef 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 20:52:51 2022 +0000
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diff -r 000000000000 -r d3ca64dafdef test-data/12_combined_QC.pdf
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--- /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 d3ca64dafdef test-data/2123_auto_combined.imzml.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/2123_auto_combined.imzml.txt Tue Feb 22 20:52:51 2022 +0000
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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diff -r 000000000000 -r d3ca64dafdef test-data/features_out3.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/features_out3.tabular Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,1200 @@
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diff -r 000000000000 -r d3ca64dafdef test-data/features_out4.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/features_out4.tabular Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,10399 @@
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diff -r 000000000000 -r d3ca64dafdef test-data/features_test1.tabular
diff -r 000000000000 -r d3ca64dafdef test-data/features_test2.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/features_test2.tabular Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,8155 @@
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diff -r 000000000000 -r d3ca64dafdef test-data/features_test3.tabular
diff -r 000000000000 -r d3ca64dafdef test-data/features_test4.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/features_test4.tabular Tue Feb 22 20:52:51 2022 +0000
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diff -r 000000000000 -r d3ca64dafdef test-data/features_test5.tabular
diff -r 000000000000 -r d3ca64dafdef test-data/features_test6.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/features_test6.tabular Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,8155 @@
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diff -r 000000000000 -r d3ca64dafdef test-data/features_test7.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/features_test7.tabular Tue Feb 22 20:52:51 2022 +0000
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diff -r 000000000000 -r d3ca64dafdef test-data/featuresofinterest5.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/featuresofinterest5.tabular Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,31 @@
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diff -r 000000000000 -r d3ca64dafdef test-data/imzml_filtered3.pdf
Binary file test-data/imzml_filtered3.pdf has changed
diff -r 000000000000 -r d3ca64dafdef test-data/imzml_filtered4.pdf
Binary file test-data/imzml_filtered4.pdf has changed
diff -r 000000000000 -r d3ca64dafdef test-data/imzml_filtered5.pdf
Binary file test-data/imzml_filtered5.pdf has changed
diff -r 000000000000 -r d3ca64dafdef test-data/imzml_filtered8.pdf
Binary file test-data/imzml_filtered8.pdf has changed
diff -r 000000000000 -r d3ca64dafdef test-data/inputcalibrantfile1.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/inputcalibrantfile1.tabular Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,3 @@
+101.5
+356.7
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diff -r 000000000000 -r d3ca64dafdef test-data/inputcalibrantfile2.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/inputcalibrantfile2.txt Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,3 @@
+869.51 mass1
+1111.1 mass2
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diff -r 000000000000 -r d3ca64dafdef test-data/inputpeptides.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/inputpeptides.tabular Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,3 @@
+152 mass1
+328.9 mass2
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diff -r 000000000000 -r d3ca64dafdef test-data/inputpeptides2.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/inputpeptides2.tabular Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,4 @@
+854.5
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diff -r 000000000000 -r d3ca64dafdef test-data/inputpixels_2column.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/inputpixels_2column.tabular Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,6 @@
+1 A 1
+1 B 2
+1 C 3
+3 D 1
+3 E 2
+30 F 3
diff -r 000000000000 -r d3ca64dafdef test-data/int_matrix1.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/int_matrix1.tabular Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,1200 @@
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diff -r 000000000000 -r d3ca64dafdef test-data/int_matrix3.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/int_matrix3.tabular Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,1200 @@
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Binary file test-data/kmeans_analyze.pdf has changed
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diff -r 000000000000 -r d3ca64dafdef test-data/msidata_2.RData
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diff -r 000000000000 -r d3ca64dafdef test-data/msidata_3.RData
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diff -r 000000000000 -r d3ca64dafdef test-data/out3.imzml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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diff -r 000000000000 -r d3ca64dafdef test-data/out3.imzml.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/out3.imzml.txt Tue Feb 22 20:52:51 2022 +0000
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diff -r 000000000000 -r d3ca64dafdef 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 d3ca64dafdef test-data/out4.imzml.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/out4.imzml.txt Tue Feb 22 20:52:51 2022 +0000
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diff -r 000000000000 -r d3ca64dafdef test-data/out5.ibd
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--- /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 d3ca64dafdef test-data/out6.ibd
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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diff -r 000000000000 -r d3ca64dafdef test-data/out6.imzml.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/out6.imzml.txt Tue Feb 22 20:52:51 2022 +0000
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diff -r 000000000000 -r d3ca64dafdef test-data/out7.ibd
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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diff -r 000000000000 -r d3ca64dafdef test-data/out7.imzml.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/out7.imzml.txt Tue Feb 22 20:52:51 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 d3ca64dafdef test-data/out8.ibd
Binary file test-data/out8.ibd has changed
diff -r 000000000000 -r d3ca64dafdef test-data/out8.imzml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/out8.imzml Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,224 @@
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diff -r 000000000000 -r d3ca64dafdef test-data/out8.imzml.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/out8.imzml.txt Tue Feb 22 20:52:51 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 d3ca64dafdef test-data/pca_imzml.pdf
Binary file test-data/pca_imzml.pdf has changed
diff -r 000000000000 -r d3ca64dafdef test-data/picked.ibd
Binary file test-data/picked.ibd has changed
diff -r 000000000000 -r d3ca64dafdef test-data/picked.imzml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/picked.imzml Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,580 @@
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diff -r 000000000000 -r d3ca64dafdef test-data/picked.imzml.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/picked.imzml.txt Tue Feb 22 20:52:51 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 d3ca64dafdef test-data/picked.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/picked.tabular Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,19 @@
+x y sample_name
+1 1 File1
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diff -r 000000000000 -r d3ca64dafdef test-data/picked_QC.pdf
Binary file test-data/picked_QC.pdf has changed
diff -r 000000000000 -r d3ca64dafdef 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 20:52:51 2022 +0000
@@ -0,0 +1,24 @@
+1 1 Fold1 A
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+1 3 Fold1 C
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+10 1 Fold2 A
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+13 2 Fold2 B
+10 3 Fold2 C
+11 3 Fold2 C
+12 3 Fold2 C
+13 3 Fold2 C
diff -r 000000000000 -r d3ca64dafdef test-data/pixel_out2.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/pixel_out2.tabular Tue Feb 22 20:52:51 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 d3ca64dafdef test-data/pixel_out3.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/pixel_out3.tabular Tue Feb 22 20:52:51 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 d3ca64dafdef test-data/pixel_out4.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/pixel_out4.tabular Tue Feb 22 20:52:51 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 d3ca64dafdef test-data/pixels_test1.tabular
diff -r 000000000000 -r d3ca64dafdef test-data/pixels_test2.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/pixels_test2.tabular Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,25 @@
+pixel names x y predicted condition
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diff -r 000000000000 -r d3ca64dafdef test-data/pixels_test3.tabular
diff -r 000000000000 -r d3ca64dafdef test-data/pixels_test4.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/pixels_test4.tabular Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,25 @@
+pixel names x y predicted condition
+xy_1_1 1 1 A
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diff -r 000000000000 -r d3ca64dafdef test-data/pixels_test5.tabular
diff -r 000000000000 -r d3ca64dafdef test-data/pixels_test6.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/pixels_test6.tabular Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,25 @@
+pixel names x y predicted condition A B C
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diff -r 000000000000 -r d3ca64dafdef test-data/pixels_test7.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/pixels_test7.tabular Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,25 @@
+pixel names x y predicted condition
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diff -r 000000000000 -r d3ca64dafdef test-data/preprocessed.RData
Binary file test-data/preprocessed.RData has changed
diff -r 000000000000 -r d3ca64dafdef test-data/preprocessing_results1.ibd
Binary file test-data/preprocessing_results1.ibd has changed
diff -r 000000000000 -r d3ca64dafdef test-data/preprocessing_results1.imzml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/preprocessing_results1.imzml Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,336 @@
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diff -r 000000000000 -r d3ca64dafdef test-data/preprocessing_results1.imzml.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/preprocessing_results1.imzml.txt Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,4 @@
+imzML file:
+total 24
+-rw-rw-r-- 1 meli meli 336 Nov 29 01:14 ibd
+-rw-rw-r-- 1 meli meli 18092 Nov 29 01:14 imzml
diff -r 000000000000 -r d3ca64dafdef test-data/preprocessing_results1.pdf
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diff -r 000000000000 -r d3ca64dafdef test-data/preprocessing_results2.ibd
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diff -r 000000000000 -r d3ca64dafdef test-data/preprocessing_results2.imzml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/preprocessing_results2.imzml Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,423 @@
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diff -r 000000000000 -r d3ca64dafdef test-data/preprocessing_results2.imzml.txt
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/preprocessing_results2.imzml.txt Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,4 @@
+imzML file:
+total 64
+-rw-rw-r-- 1 meli meli 37404 Nov 29 18:03 ibd
+-rw-rw-r-- 1 meli meli 22796 Nov 29 18:03 imzml
diff -r 000000000000 -r d3ca64dafdef test-data/preprocessing_results2.pdf
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diff -r 000000000000 -r d3ca64dafdef test-data/preprocessing_results3.imzml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/preprocessing_results3.imzml Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,336 @@
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diff -r 000000000000 -r d3ca64dafdef 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 20:52:51 2022 +0000
@@ -0,0 +1,4 @@
+imzML file:
+total 24
+-rw-rw-r-- 1 meli meli 1456 Nov 29 18:04 ibd
+-rw-rw-r-- 1 meli meli 18133 Nov 29 18:04 imzml
diff -r 000000000000 -r d3ca64dafdef test-data/preprocessing_results3.pdf
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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@@ -0,0 +1,336 @@
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diff -r 000000000000 -r d3ca64dafdef 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 20:52:51 2022 +0000
@@ -0,0 +1,4 @@
+imzML file:
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+-rw-rw-r-- 1 meli meli 62696 Aug 28 16:41 ibd
+-rw-rw-r-- 1 meli meli 18200 Aug 28 16:41 imzml
diff -r 000000000000 -r d3ca64dafdef test-data/preprocessing_results4.pdf
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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diff -r 000000000000 -r d3ca64dafdef 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 20:52:51 2022 +0000
@@ -0,0 +1,4 @@
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+-rw-rw-r-- 1 meli meli 18569 Oct 5 19:59 imzml
diff -r 000000000000 -r d3ca64dafdef test-data/preprocessing_results5.pdf
Binary file test-data/preprocessing_results5.pdf has changed
diff -r 000000000000 -r d3ca64dafdef 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 20:52:51 2022 +0000
@@ -0,0 +1,401 @@
+x y pixel_names class X1 X2 X3
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+6 1 xy_6_1 2 0.0759173557100512 0.84637410749561 0.0777085367943388
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+8 1 xy_8_1 1 0.882194666445594 0.0589026668387033 0.0589026667157024
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+8 2 xy_8_2 2 0.0745041101722362 0.838850047275982 0.0866458425517821
+9 2 xy_9_2 1 0.885646212670759 0.0571768937198632 0.0571768936093778
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+15 2 xy_15_2 1 0.818239574229709 0.0908802634162467 0.0908801623540444
+16 2 xy_16_2 1 0.900670043902778 0.0496649780658142 0.0496649780314072
+17 2 xy_17_2 1 0.914715247493364 0.0426423764314419 0.0426423760751942
+18 2 xy_18_2 1 0.910017175529711 0.0449914127350249 0.0449914117352645
+19 2 xy_19_2 1 0.906032199565997 0.0469839002403685 0.0469839001936342
+20 2 xy_20_2 1 0.857081637302068 0.071459196922199 0.0714591657757334
+1 3 xy_1_3 3 0.126204708631798 0.245175640430091 0.62861965093811
+2 3 xy_2_3 3 0.130418313462894 0.294933049458422 0.574648637078684
+3 3 xy_3_3 3 0.131282329544912 0.368098851058401 0.500618819396688
+4 3 xy_4_3 3 0.106831148359284 0.1294053131308 0.763763538509917
+5 3 xy_5_3 3 0.0925246507063288 0.0952944115907079 0.812180937702963
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diff -r 000000000000 -r d3ca64dafdef 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 20:52:51 2022 +0000
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diff -r 000000000000 -r d3ca64dafdef test-data/random_factors.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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diff -r 000000000000 -r d3ca64dafdef test-data/rdata_notfiltered.pdf
Binary file test-data/rdata_notfiltered.pdf has changed
diff -r 000000000000 -r d3ca64dafdef test-data/scores_pca.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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diff -r 000000000000 -r d3ca64dafdef test-data/sd_out2.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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diff -r 000000000000 -r d3ca64dafdef test-data/spatial_DGMM_input.ibd
Binary file test-data/spatial_DGMM_input.ibd has changed
diff -r 000000000000 -r d3ca64dafdef 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 20:52:51 2022 +0000
@@ -0,0 +1,11675 @@
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diff -r 000000000000 -r d3ca64dafdef 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 20:52:51 2022 +0000
@@ -0,0 +1,3 @@
+1 1
+2 2
+3 3
diff -r 000000000000 -r d3ca64dafdef 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 20:52:51 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 d3ca64dafdef 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 20:52:51 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 d3ca64dafdef test-data/tabular_LM8file16.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/tabular_LM8file16.tabular Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,2 @@
+inputmz countpixels percentpixels
+1111.1 0 0
diff -r 000000000000 -r d3ca64dafdef test-data/tabular_analyze75.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/tabular_analyze75.tabular Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,3 @@
+inputmz countpixels percentpixels
+1296.7 9 100
+1305.1 9 100
diff -r 000000000000 -r d3ca64dafdef test-data/tabular_imzml.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/tabular_imzml.tabular Tue Feb 22 20:52:51 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 d3ca64dafdef test-data/tabular_rdata.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/tabular_rdata.tabular Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,2 @@
+inputmz countpixels percentpixels
+328.9 9 100
diff -r 000000000000 -r d3ca64dafdef test-data/test1.pdf
Binary file test-data/test1.pdf has changed
diff -r 000000000000 -r d3ca64dafdef test-data/test2.pdf
Binary file test-data/test2.pdf has changed
diff -r 000000000000 -r d3ca64dafdef test-data/test2.rdata
Binary file test-data/test2.rdata has changed
diff -r 000000000000 -r d3ca64dafdef test-data/test3.pdf
Binary file test-data/test3.pdf has changed
diff -r 000000000000 -r d3ca64dafdef test-data/test4.pdf
Binary file test-data/test4.pdf has changed
diff -r 000000000000 -r d3ca64dafdef test-data/test4.rdata
Binary file test-data/test4.rdata has changed
diff -r 000000000000 -r d3ca64dafdef test-data/test5.pdf
Binary file test-data/test5.pdf has changed
diff -r 000000000000 -r d3ca64dafdef test-data/test6.pdf
Binary file test-data/test6.pdf has changed
diff -r 000000000000 -r d3ca64dafdef test-data/test6.rdata
Binary file test-data/test6.rdata has changed
diff -r 000000000000 -r d3ca64dafdef test-data/test7.pdf
Binary file test-data/test7.pdf has changed
diff -r 000000000000 -r d3ca64dafdef test-data/test7.rdata
Binary file test-data/test7.rdata has changed
diff -r 000000000000 -r d3ca64dafdef test-data/testfile_squares.rdata
Binary file test-data/testfile_squares.rdata has changed
diff -r 000000000000 -r d3ca64dafdef test-data/toplabels_proc.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/toplabels_proc.tabular Tue Feb 22 20:52:51 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
+1218 1 2 0 1 0 0 1 1
+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
+1224 1 2 0 1 0.803900904125638 0 1 1
+1225 1 2 0 1 0.456217077043321 0 1 1
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+1234 1 2 0 1 0 0 1 1
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+1240 1 2 0 1 0.517177846696642 0 1 1
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+1243 1 2 0 1 0 0 1 1
+1244 1 2 0 1 0.220909158388774 0 1 1
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+1268 1 2 0 1 2.51373351944817 0 1 1
+1269 1 2 0 1 1.80340676837497 0 1 1
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+1280 1 2 0 1 0 0 1 1
+1281 1 2 0 1 0.250744581222534 0 1 1
+1282 1 2 0 1 0.760214355256822 0 1 1
+1283 1 2 0 1 0 0 1 1
+1284 1 2 0 1 0 0 1 1
+1285 1 2 0 1 0 0 1 1
+1286 1 2 0 1 0 0 1 1
+1287 1 2 0 1 0.238297859827677 0 1 1
+1288 1 2 0 1 0 0 1 1
+1289 1 2 0 1 1.15708703464932 0 1 1
+1290 1 2 0 1 1.00530293252733 0 1 1
+1291 1 2 0 1 0.249645392100016 0 1 1
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+1295 1 2 0 1 0 0 1 1
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+1297 1 2 0 1 2.14849718411764 0 1 1
+1298 1 2 0 1 0.742050197389391 0 1 1
diff -r 000000000000 -r d3ca64dafdef test-data/toplabels_skm.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/toplabels_skm.tabular Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,21 @@
+mz r k cluster centers withinss betweenss
+329.083343505859 1 3 1 0.708310013016065 0 3.15454318073589
+329.083343505859 1 3 2 2.06111800670624 0.348399350284836 3.15454318073589
+329.083343505859 1 3 3 1.72517621517181 0.549843039511264 3.15454318073589
+329.083343505859 2 3 1 0.708310013016065 0 3.15454318073589
+329.083343505859 2 3 2 2.06111800670624 0.348399350284836 3.15454318073589
+329.083343505859 2 3 3 1.72517621517181 0.549843039511264 3.15454318073589
+329.083343505859 3 3 1 0.708310013016065 0 3.15454318073589
+329.083343505859 3 3 2 2.06111800670624 0.348399350284836 3.15454318073589
+329.083343505859 3 3 3 1.72517621517181 0.549843039511264 3.15454318073589
+329 1 3 1 0.982837170362473 0 3.09113153043007
+329 1 3 2 2.40426647663116 0.0706077629095319 3.09113153043007
+329 1 3 3 1.07743680477142 0.879613918408614 3.09113153043007
+329 2 3 1 0.982837170362473 0 3.09113153043007
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+329 2 3 3 1.07743680477142 0.879613918408614 3.09113153043007
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+329 1 2 1 0.996351403849466 0.887284567691734 3.08346088114695
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diff -r 000000000000 -r d3ca64dafdef test-data/toplabels_ssc.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/toplabels_ssc.tabular Tue Feb 22 20:52:51 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 d3ca64dafdef test-data/xy_coordinates.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/xy_coordinates.tabular Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,3 @@
+0 0 File1
+1 0 File2
+6 0 File3
diff -r 000000000000 -r d3ca64dafdef test-data/xy_coordinates2.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/xy_coordinates2.tabular Tue Feb 22 20:52:51 2022 +0000
@@ -0,0 +1,2 @@
+0 0 File1
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