# HG changeset patch
# User galaxyp
# Date 1587643708 14400
# Node ID 5e6f8fb2df0717e0299de216a0946ac2ee0b35de
# Parent 25b83cbd596abcff1ac8af2d7639c37baed75e22
"planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/cardinal commit f986c51abe33c7f622d429a3c4a79ee24b33c1f3"
diff -r 25b83cbd596a -r 5e6f8fb2df07 macros.xml
--- a/macros.xml Wed Mar 25 05:31:15 2020 -0400
+++ b/macros.xml Thu Apr 23 08:08:28 2020 -0400
@@ -1,10 +1,10 @@
- 1.12.1
+ 2.4.0
bioconductor-cardinal
- r-base
+ r-base
@@ -32,15 +32,10 @@
-
- 0, for if conditions
- npeaks= sum(spectra(msidata)>0, na.rm=TRUE)
+ npeaks= sum(as.matrix(spectra(msidata))>0, na.rm=TRUE)
## Number of NA in spectra matrix
NAcount = sum(is.na(spectra(msidata)))
## Number of NA in spectra matrix
- infcount = sum(is.infinite(spectra(msidata)))
+ infcount = sum(is.infinite(as.matrix(spectra(msidata))))
## 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",
@@ -298,6 +297,7 @@
10.1093/bioinformatics/btv146
+ 10.1093/gigascience/giz143
diff -r 25b83cbd596a -r 5e6f8fb2df07 mz_images.xml
--- a/mz_images.xml Wed Mar 25 05:31:15 2020 -0400
+++ b/mz_images.xml Thu Apr 23 08:08:28 2020 -0400
@@ -1,4 +1,4 @@
-
+
mass spectrometry imaging m/z heatmaps
@@ -7,7 +7,6 @@
r-gridextra
- r-lattice
0 & nrow(msidata) >0){
if (length(inputmz) != 0){
for (mass in 1:length(inputmz)){
- ###standard image
-
- #if str($image_type) == "standard_image":
- print("standard image")
-
- print(image(msidata, mz=inputmz[mass],plusminus = $plusminus_dalton, contrast.enhance = "$image_contrast",
- smooth.image = "$image_smoothing", strip=$strip, colorkey=$colorkey,ylim= c(maximumy+0.2*maximumy,minimumy-1),
- main= paste0(inputnames[mass], " (", round(inputmz[mass], digits = 2)," ± ", $plusminus_dalton, " Da)")))}
-
-
- ###lattice image
-
- #elif str($image_type) == "lattice_image":
- print("lattice image")
+ print(image(msidata, mz=inputmz[mass],plusminus = $plusminus_dalton, normalize.image="$normalize_image", contrast.enhance = "$image_contrast",
+ smooth.image = "$image_smoothing", strip=$strip, colorkey=$colorkey, colorscale=$colorscale, ylim= c(maximumy,minimumy)))}
- #if str($strip) =="TRUE":
-
- print(image(msidata, mz=inputmz[mass], strip = strip.custom(bg="lightgrey", par.strip.text=list(col="black", cex=.9)),
- lattice=TRUE, plusminus = $plusminus_dalton, contrast.enhance = "$image_contrast", smooth.image = "$image_smoothing",
- colorkey=$colorkey,ylim=c(maximumy+0.2*maximumy,minimumy-1),
- main= paste0(inputnames[mass], " (", round(inputmz[mass], digits = 2)," ± ", $plusminus_dalton, " Da)")))}
-
- #elif str($strip) =="FALSE":
-
- print(image(msidata, mz=inputmz[mass], strip = $strip,
- lattice=TRUE, plusminus = $plusminus_dalton, contrast.enhance = "$image_contrast", smooth.image = "$image_smoothing",
- colorkey=$colorkey,
- main= paste0(inputnames[mass], " (", round(inputmz[mass], digits = 2)," ± ", $plusminus_dalton, " Da)")))}
-
- #end if
-
- #end if
## optional svg output with original coordinates
#if $svg_pixelimage:
print("svg pixel image")
## reverse y axis for svg output = correct order and nice svg image
coord(msidata)\$y <- max(coord(msidata)\$y) - coord(msidata)\$y + 1
+ ## works only with MSImageSet as expected
+ msidata = as(msidata, "MSImageSet")
+
svg(file="svg_pixel_output.svg", width=maximumx, height=maximumy)
- par(mar=c(0,0,0,0))
- image(msidata, mz = inputmz[1],strip=FALSE, plusminus = $plusminus_dalton,colorkey = FALSE,axes=FALSE, xlab=NA, ylab=NA,contrast.enhance = "$image_contrast", smooth.image = "$image_smoothing")
+ par(mar=c(0,0,0,0), oma=c(0,0,0,0))## no margin for svg
+ print(image(msidata, mz = inputmz[1],strip=FALSE, plusminus = $plusminus_dalton, colorscale=$colorscale, colorkey = FALSE,axes=FALSE, xlab=NA, ylab=NA,contrast.enhance = "$image_contrast", smooth.image = "$image_smoothing", normalize.image="$normalize_image"))
dev.off()
#end if
@@ -113,19 +86,20 @@
#set $color_string = ','.join(['"%s"' % $color.feature_color for $color in $overlay_cond.colours])
colourvector = c($color_string)
-
- image(msidata, mz=inputmz,
+ par(mar=c(0,0,0,0), oma=c(0,0,0,1))## margin for image legend
+ print(image(msidata, mz=inputmz,
plusminus = $plusminus_dalton,
col=colourvector,
contrast.enhance = "$image_contrast",
- normalize.image="linear",
+ normalize.image="$normalize_image",
smooth.image = "$image_smoothing",
superpose=TRUE, main="overlay of all m/z",
- ylim= c(maximumy+0.2*maximumy,minimumy-1))
+ key=FALSE,
+ ylim= c(maximumy,minimumy)))
- legend("topright",
+ legend("$overlay_cond.legend_position",
fill=colourvector,
- legend=as.numeric(sort(as.character(inputmz))))
+ legend=as.numeric(sort(as.character(inputmz))))
#end if
} else {print("The input m/z were invalid")}
@@ -143,7 +117,7 @@
-
+
@@ -154,11 +128,15 @@
-
+
+
+
+
+
+
-
+
@@ -176,6 +154,16 @@
+
+
+
+
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+
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+
+
+
@@ -196,7 +184,6 @@
-
@@ -206,6 +193,7 @@
+
@@ -221,7 +209,6 @@
-
@@ -231,35 +218,59 @@
+
+
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+
+
+
+
+
+
+
+
+
+
+
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+
+
0 or all chosen m/z features are not present in the MSI dataset
- The contrast enhance and image smoothing functions require a certain number (about 2%) of m/z features with intensities > 0 across all spectra
-- The standard image function should work for all files while the lattice function works not perfectly on every file
**Output**
-- Pdf with the heatmap images
+- Single Pdf with the heatmap images
- optional: svg file with the heatmap of the first valid m/z in the tabular file
diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/112_auto_combined.imzml
--- a/test-data/112_auto_combined.imzml Wed Mar 25 05:31:15 2020 -0400
+++ b/test-data/112_auto_combined.imzml Thu Apr 23 08:08:28 2020 -0400
@@ -9,8 +9,8 @@
-
-
+
+
@@ -42,7 +42,7 @@
-
+
@@ -78,6 +78,8 @@
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@@ -105,6 +107,8 @@
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@@ -132,6 +136,8 @@
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@@ -159,6 +165,8 @@
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@@ -186,6 +194,8 @@
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@@ -213,6 +223,8 @@
+
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@@ -240,6 +252,8 @@
+
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@@ -267,6 +281,8 @@
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@@ -294,6 +310,8 @@
+
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@@ -321,6 +339,8 @@
+
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@@ -348,6 +368,8 @@
+
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@@ -375,6 +397,8 @@
+
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@@ -402,6 +426,8 @@
+
+
@@ -429,6 +455,8 @@
+
+
@@ -456,6 +484,8 @@
+
+
diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/112_auto_combined.imzml.txt
--- a/test-data/112_auto_combined.imzml.txt Wed Mar 25 05:31:15 2020 -0400
+++ b/test-data/112_auto_combined.imzml.txt Thu Apr 23 08:08:28 2020 -0400
@@ -1,4 +1,4 @@
imzML file:
total 556
--rw-r--r-- 1 meli meli 537552 Dez 11 00:10 ibd
--rw-r--r-- 1 meli meli 25811 Dez 11 00:10 imzml
+-rw-r--r-- 1 meli meli 537552 Apr 21 12:46 ibd
+-rw-r--r-- 1 meli meli 27497 Apr 21 12:46 imzml
diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/112_auto_combined_QC.pdf
Binary file test-data/112_auto_combined_QC.pdf has changed
diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/123_combined.imzml
--- a/test-data/123_combined.imzml Wed Mar 25 05:31:15 2020 -0400
+++ b/test-data/123_combined.imzml Thu Apr 23 08:08:28 2020 -0400
@@ -9,8 +9,8 @@
-
-
+
+
@@ -42,7 +42,7 @@
-
+
@@ -78,6 +78,8 @@
+
+
@@ -105,6 +107,8 @@
+
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@@ -132,6 +136,8 @@
+
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@@ -159,6 +165,8 @@
+
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@@ -186,6 +194,8 @@
+
+
@@ -213,6 +223,8 @@
+
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@@ -240,6 +252,8 @@
+
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@@ -267,6 +281,8 @@
+
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@@ -294,6 +310,8 @@
+
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@@ -321,6 +339,8 @@
+
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@@ -348,6 +368,8 @@
+
+
@@ -375,6 +397,8 @@
+
+
diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/123_combined.imzml.txt
--- a/test-data/123_combined.imzml.txt Wed Mar 25 05:31:15 2020 -0400
+++ b/test-data/123_combined.imzml.txt Thu Apr 23 08:08:28 2020 -0400
@@ -1,4 +1,4 @@
imzML file:
total 452
--rw-r--r-- 1 meli meli 436764 Dez 11 00:02 ibd
--rw-r--r-- 1 meli meli 21511 Dez 11 00:02 imzml
+-rw-r--r-- 1 meli meli 436764 Apr 21 12:41 ibd
+-rw-r--r-- 1 meli meli 22855 Apr 21 12:41 imzml
diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/123_combined_QC.pdf
Binary file test-data/123_combined_QC.pdf has changed
diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/123_combined_auto.imzml
--- a/test-data/123_combined_auto.imzml Wed Mar 25 05:31:15 2020 -0400
+++ b/test-data/123_combined_auto.imzml Thu Apr 23 08:08:28 2020 -0400
@@ -9,8 +9,8 @@
-
-
+
+
@@ -42,7 +42,7 @@
-
+
@@ -78,6 +78,8 @@
+
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@@ -105,6 +107,8 @@
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+
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+
+
@@ -375,6 +397,8 @@
+
+
diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/123_combined_auto.imzml.txt
--- a/test-data/123_combined_auto.imzml.txt Wed Mar 25 05:31:15 2020 -0400
+++ b/test-data/123_combined_auto.imzml.txt Thu Apr 23 08:08:28 2020 -0400
@@ -1,4 +1,4 @@
imzML file:
total 452
--rw-r--r-- 1 meli meli 436764 Dez 11 00:05 ibd
--rw-r--r-- 1 meli meli 21514 Dez 11 00:05 imzml
+-rw-r--r-- 1 meli meli 436764 Apr 21 12:43 ibd
+-rw-r--r-- 1 meli meli 22860 Apr 21 12:43 imzml
diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/123_combined_auto.pdf
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diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/12_combined.imzml
--- a/test-data/12_combined.imzml Wed Mar 25 05:31:15 2020 -0400
+++ b/test-data/12_combined.imzml Thu Apr 23 08:08:28 2020 -0400
@@ -9,8 +9,8 @@
-
-
+
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diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/12_combined.imzml.txt
--- a/test-data/12_combined.imzml.txt Wed Mar 25 05:31:15 2020 -0400
+++ b/test-data/12_combined.imzml.txt Thu Apr 23 08:08:28 2020 -0400
@@ -1,4 +1,4 @@
imzML file:
total 352
--rw-r--r-- 1 meli meli 335976 Dez 11 00:07 ibd
--rw-r--r-- 1 meli meli 17217 Dez 11 00:07 imzml
+-rw-r--r-- 1 meli meli 335976 Apr 21 12:45 ibd
+-rw-r--r-- 1 meli meli 18225 Apr 21 12:45 imzml
diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/12_combined_QC.pdf
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diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/2123_auto_combined.imzml
--- a/test-data/2123_auto_combined.imzml Wed Mar 25 05:31:15 2020 -0400
+++ b/test-data/2123_auto_combined.imzml Thu Apr 23 08:08:28 2020 -0400
@@ -9,8 +9,8 @@
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diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/2123_auto_combined.imzml.txt
--- a/test-data/2123_auto_combined.imzml.txt Wed Mar 25 05:31:15 2020 -0400
+++ b/test-data/2123_auto_combined.imzml.txt Thu Apr 23 08:08:28 2020 -0400
@@ -1,4 +1,4 @@
imzML file:
total 656
--rw-r--r-- 1 meli meli 638340 Dez 11 00:12 ibd
--rw-r--r-- 1 meli meli 30107 Dez 11 00:12 imzml
+-rw-r--r-- 1 meli meli 638340 Apr 21 12:46 ibd
+-rw-r--r-- 1 meli meli 32132 Apr 21 12:46 imzml
diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/2123_auto_combined_QC.pdf
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diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/Heatmaps_LM8_file16.pdf
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diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/Heatmaps_analyze75.pdf
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diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/Heatmaps_imzml.pdf
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diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/Heatmaps_processed.pdf
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diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/Heatmaps_rdata.pdf
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diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/Plot_analyze75.pdf
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diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/Plot_analyze75_allpixels.pdf
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diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/Plot_empty_spectra.pdf
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diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/Plot_imzml.pdf
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diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/Plot_picked.pdf
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diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/Plot_processed.pdf
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diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/Plot_rdata.pdf
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diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/QC_analyze75.pdf
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diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/QC_empty_spectra.pdf
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diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/QC_imzml.pdf
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diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/QC_rdata.pdf
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diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/analyze75.svg
--- a/test-data/analyze75.svg Wed Mar 25 05:31:15 2020 -0400
+++ b/test-data/analyze75.svg Thu Apr 23 08:08:28 2020 -0400
@@ -1,15 +1,15 @@
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diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/preprocessing_results3.imzml.txt
--- a/test-data/preprocessing_results3.imzml.txt Wed Mar 25 05:31:15 2020 -0400
+++ b/test-data/preprocessing_results3.imzml.txt Thu Apr 23 08:08:28 2020 -0400
@@ -1,4 +1,4 @@
imzML file:
total 24
--rw-r--r-- 1 meli meli 136 Mär 24 11:10 ibd
--rw-r--r-- 1 meli meli 18088 Mär 24 11:10 imzml
+-rw-r--r-- 1 meli meli 960 Apr 22 15:36 ibd
+-rw-r--r-- 1 meli meli 18112 Apr 22 15:36 imzml
diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/preprocessing_results3.pdf
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diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/preprocessing_results5.ibd
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diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/preprocessing_results5.imzml
--- a/test-data/preprocessing_results5.imzml Wed Mar 25 05:31:15 2020 -0400
+++ b/test-data/preprocessing_results5.imzml Thu Apr 23 08:08:28 2020 -0400
@@ -9,8 +9,8 @@
-
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diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/preprocessing_results5.imzml.txt
--- a/test-data/preprocessing_results5.imzml.txt Wed Mar 25 05:31:15 2020 -0400
+++ b/test-data/preprocessing_results5.imzml.txt Thu Apr 23 08:08:28 2020 -0400
@@ -1,4 +1,4 @@
imzML file:
total 428
--rw-r--r-- 1 meli meli 415936 Mär 24 10:57 ibd
--rw-r--r-- 1 meli meli 18569 Mär 24 10:57 imzml
+-rw-r--r-- 1 meli meli 415936 Apr 19 21:07 ibd
+-rw-r--r-- 1 meli meli 18569 Apr 19 21:07 imzml
diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/preprocessing_results5.pdf
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diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/sd_out2.tabular
--- a/test-data/sd_out2.tabular Wed Mar 25 05:31:15 2020 -0400
+++ b/test-data/sd_out2.tabular Thu Apr 23 08:08:28 2020 -0400
@@ -1,3673 +1,3673 @@
mz name col1 col2 col3
-mz_1199.47 9.8488578017961 1.52752523165195 1.15470053837925
-mz_1199.51 14.7309198626562 4.72581562625261 2.08166599946613
-mz_1199.56 27.4286954362276 3.05505046330389 7.50555349946513
-mz_1199.6 31.1929479209644 8.50490054811538 5.68624070307733
-mz_1199.64 20.0748598998847 3.60555127546399 1.52752523165195
-mz_1199.68 12.0968315410827 3.05505046330389 5.85946527708232
-mz_1199.72 8.38649708360608 3.60555127546399 3.21455025366432
-mz_1199.76 7.76745346515403 2.3094010767585 2.88675134594813
-mz_1199.8 7.76745346515403 0.577350269189626 3.21455025366432
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diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/spectra_1_pixel.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/spectra_1_pixel.tabular Thu Apr 23 08:08:28 2020 -0400
@@ -0,0 +1,3 @@
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diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/test6.pdf
Binary file test-data/test6.pdf has changed
diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/test6.rdata
Binary file test-data/test6.rdata has changed
diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/toplabels_proc.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/toplabels_proc.tabular Thu Apr 23 08:08:28 2020 -0400
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diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/toplabels_skm.tabular
--- a/test-data/toplabels_skm.tabular Wed Mar 25 05:31:15 2020 -0400
+++ b/test-data/toplabels_skm.tabular Thu Apr 23 08:08:28 2020 -0400
@@ -1,21 +1,21 @@
mz r k cluster centers withinss betweenss
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diff -r 25b83cbd596a -r 5e6f8fb2df07 test-data/toplabels_ssc.tabular
--- a/test-data/toplabels_ssc.tabular Wed Mar 25 05:31:15 2020 -0400
+++ b/test-data/toplabels_ssc.tabular Thu Apr 23 08:08:28 2020 -0400
@@ -1,51 +1,51 @@
mz r k s classes centers tstatistics p.values adj.p.values
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