# HG changeset patch
# User galaxyp
# Date 1587643904 14400
# Node ID bb9500286fe4d6ff229359c0869858c6d322e038
# Parent 74b61bf5bc4bef07d82b287906429f93343aa377
"planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/cardinal commit f986c51abe33c7f622d429a3c4a79ee24b33c1f3"
diff -r 74b61bf5bc4b -r bb9500286fe4 macros.xml
--- a/macros.xml Wed Mar 25 06:02:50 2020 -0400
+++ b/macros.xml Thu Apr 23 08:11:44 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 74b61bf5bc4b -r bb9500286fe4 quality_report.xml
--- a/quality_report.xml Wed Mar 25 06:02:50 2020 -0400
+++ b/quality_report.xml Thu Apr 23 08:11:44 2020 -0400
@@ -1,4 +1,4 @@
-
+
mass spectrometry imaging QC
@@ -6,12 +6,12 @@
macros.xml
+ r-gridextra
+ r-ggplot2
r-rcolorbrewer
- r-gridextra
- r-ggplot2
- r-kernsmooth
- r-scales
- r-pheatmap
+ r-kernsmooth
+ r-scales
+ r-pheatmap
0){
@@ -181,8 +187,8 @@
number_combined = length(levels(msidata\$annotation))
- position_df = cbind(coord(msidata)[,1:2], msidata\$annotation)
- colnames(position_df)[3] = "annotation"
+ position_df = data.frame(coord(msidata)\$x, coord(msidata)\$y, msidata\$annotation)
+ colnames(position_df) = c("x", "y","annotation")
combine_plot = ggplot(position_df, aes(x=x, y=y, fill=annotation))+
geom_tile() +
@@ -211,7 +217,8 @@
################### 1) Pixel order image ###################################
pixelnumber = 1:pixelcount
- pixelxyarray=cbind(coord(msidata)[,1:2],pixelnumber)
+ pixelxyarray=data.frame(coord(msidata)\$x, coord(msidata)\$y,pixelnumber)
+ colnames(pixelxyarray) = c("x", "y", "pixelnumber")
gg_title = "Pixel order"
print(ggplot(pixelxyarray, aes(x=x, y=y, fill=pixelnumber))+
@@ -243,15 +250,15 @@
filtered_data = msidata[mz(msidata) >= inputcalibrantmasses[mass]-plusminusvalues[mass] & mz(msidata) <= inputcalibrantmasses[mass]+plusminusvalues[mass],]
- if (nrow(filtered_data) > 1 & sum(spectra(filtered_data),na.rm=TRUE) > 0){
+ if (nrow(filtered_data) > 0 & sum(spectra(filtered_data),na.rm=TRUE) > 0){
## intensity of all m/z > 0
intensity_sum = colSums(spectra(filtered_data), na.rm=TRUE) > 0
- }else if(nrow(filtered_data) == 1 & sum(spectra(filtered_data), na.rm=TRUE) > 0){
+ ###}else if(nrow(filtered_data) == 1 & sum(spectra(filtered_data), na.rm=TRUE) > 0){
## intensity of only m/z > 0
- intensity_sum = spectra(filtered_data) > 0
+ intensity_sum = colSums(spectra(filtered_data), na.rm=TRUE) > 0
}else{
@@ -263,7 +270,8 @@
## for each pixel count TRUE (each calibrant m/z range with intensity > 0 is TRUE)
countvector= as.factor(colSums(pixelmatrix, na.rm=TRUE))
- countdf= cbind(coord(msidata)[,1:2], countvector) ## add pixel coordinates to counts
+ countdf= data.frame(coord(msidata)\$x, coord(msidata)\$y, countvector) ## add pixel coordinates to counts
+ colnames(countdf) = c("x", "y", "countvector")
mycolours = brewer.pal(9, "Set1")
print(ggplot(countdf, aes(x=x, y=y, fill=countvector))+
@@ -308,12 +316,12 @@
mzup2 = features(msidata, mz = mass2+3)
### plot for first m/z
- par(mfrow=c(2,1), oma=c(0,0,2,0))
- plot(msidata[mzdown1:mzup1,], pixel = 1:pixelcount, main=paste0("Average spectrum ", mass1, " Da"))
+ par(oma=c(0,0,2,0))
+ print(plot(msidata[mzdown1:mzup1,], run="infile", layout=c(2,1), strip=FALSE, main=paste0("Average spectrum ", mass1, " Da")))
abline(v=c(mass1-distance1, mass1, mass1+distance1), col="blue",lty=c(3,6,3))
### plot for second m/z
- plot(msidata[mzdown2:mzup2,], pixel = 1:pixelcount, main= paste0("Average spectrum ", mass2, " Da"))
+ print(plot(msidata[mzdown2:mzup2,], run="infile", layout=FALSE, strip=FALSE, main= paste0("Average spectrum ", mass2, " Da")))
abline(v=c(mass2-distance2, mass2, mass2+distance2), col="blue", lty=c(3,6,3))
title("Control of fold change plot", outer=TRUE)
@@ -324,7 +332,8 @@
mass1vector = colMeans(spectra(filtered_data1), na.rm =TRUE)
mass2vector = colMeans(spectra(filtered_data2), na.rm = TRUE)
foldchange= log2(mass1vector/mass2vector)
- fcmatrix = cbind(foldchange, coord(msidata)[,1:2])
+ fcmatrix = data.frame(coord(msidata)\$x, coord(msidata)\$y,foldchange)
+ colnames(fcmatrix) = c("x", "y", "foldchange")
print(ggplot(fcmatrix, aes(x=x, y=y, fill=foldchange))+
geom_tile() + coord_fixed()+
@@ -345,15 +354,22 @@
#end if
#################### 4) m/z heatmaps #######################################
-
par(mfrow=c(1,1), mar=c(5.1, 4.1, 4.1, 2.1), mgp=c(3, 1, 0), las=0)
if (length(inputcalibrants[,1]) != 0){
for (mass in 1:length(inputcalibrants[,1])){
-
+ par(oma=c(0,0,0,1))## margin for image legend
- image(msidata, mz=inputcalibrants[,1][mass], plusminus=plusminusvalues[mass],
+ tryCatch(
+ {
+ print(image(msidata, mz=inputcalibrants[,1][mass], plusminus=plusminusvalues[mass],
main= paste0(inputcalibrants[,2][mass], ": ", round(inputcalibrants[,1][mass], digits = 2)," (±",$plusminus_ppm, " ppm)"),
- contrast.enhance = "histogram", ylim= c(maximumy+0.2*maximumy,minimumy-1))
+ contrast.enhance = "histogram", strip=FALSE, ylim= c(maximumy,minimumy)))
+ },
+ error=function(cond) {
+ ## if there are not enough intensities in the mz range skip creating an image
+ print(paste0("Not enough intensities > 0 for m/z ", inputcalibrants[,1][mass]))
+ }
+ )
}
} else {print("4) The input peptide and calibrant m/z were not provided or outside the m/z range")}
@@ -361,7 +377,8 @@
## here every intensity value > 0 counts as peak
peaksperpixel = colSums(spectra(msidata)> 0, na.rm=TRUE)
- peakscoordarray=cbind(coord(msidata)[,1:2], peaksperpixel)
+ peakscoordarray=data.frame(coord(msidata)\$x, coord(msidata)\$y, peaksperpixel)
+ colnames(peakscoordarray) = c("x", "y", "peaksperpixel")
print(ggplot(peakscoordarray, aes(x=x, y=y, fill=peaksperpixel))+
geom_tile() + coord_fixed() +
@@ -379,7 +396,8 @@
############################### 6) TIC image ###############################
- TICcoordarray=cbind(coord(msidata)[,1:2], TICs)
+ TICcoordarray=data.frame(coord(msidata)\$x, coord(msidata)\$y, TICs)
+ colnames(TICcoordarray) = c("x", "y", "peaksperpixel")
print(ggplot(TICcoordarray, aes(x=x, y=y, fill=TICs))+
geom_tile() + coord_fixed() +
@@ -396,9 +414,10 @@
############################### 6b) median int image ###############################
- median_int = apply(spectra(msidata),2,median)
- median_coordarray=cbind(coord(msidata)[,1:2], median_int)
+ median_int = pixelApply(msidata, median)
+ median_coordarray=data.frame(coord(msidata)\$x, coord(msidata)\$y, median_int)
+ colnames(median_coordarray) = c("x", "y", "median_int")
print(ggplot(median_coordarray, aes(x=x, y=y, fill=median_int))+
geom_tile() + coord_fixed() +
ggtitle("Median intensity per spectrum")+
@@ -414,9 +433,10 @@
############################### 6c) max int image ###############################
- max_int = apply(spectra(msidata),2,max)
- max_coordarray=cbind(coord(msidata)[,1:2], max_int)
+ max_int = pixelApply(msidata, max)
+ max_coordarray=data.frame(coord(msidata)\$x, coord(msidata)\$y, max_int)
+ colnames(max_coordarray) = c("x", "y", "max_int")
print(ggplot(max_coordarray, aes(x=x, y=y, fill=max_int))+
geom_tile() + coord_fixed() +
ggtitle("Maximum intensity per spectrum")+
@@ -433,7 +453,8 @@
############################### 7) Most abundant m/z image #################
## for each spectrum find the row (m/z) with the highest intensity
- highestmz = apply(spectra(msidata),2,which.max)
+ highestmz = pixelApply(msidata, which.max)
+
## in case for some spectra max returns integer(0), highestmz is a list and integer(0) have to be replaced with NA and unlisted
if (class(highestmz) == "list"){
##find zero-length values
@@ -443,8 +464,8 @@
### unlist list to get a vector
highestmz = unlist(highestmz)}
- highestmz_matrix = cbind(coord(msidata)[,1:2],mz(msidata)[highestmz])
- colnames(highestmz_matrix)[3] = "highestmzinDa"
+ highestmz_matrix = data.frame(coord(msidata)\$x, coord(msidata)\$y,mz(msidata)[highestmz])
+ colnames(highestmz_matrix) = c("x", "y", "highestmzinDa")
print(ggplot(highestmz_matrix, aes(x=x, y=y, fill=highestmzinDa))+
geom_tile() + coord_fixed() +
@@ -468,13 +489,12 @@
pca = PCA(msidata, ncomp=2)
## plot overview image and plot and PC1 and 2 images
- par(mfrow = c(2,1))
- plot(pca, col=c("black", "darkgrey"), main="PCA for two components")
- image(pca, col=c("black", "white"), strip=FALSE, ylim= c(maximumy+0.2*maximumy,minimumy-1))
+ print(plot(pca, col=c("black", "darkgrey"), main="PCA for two components", layout=c(2,1), strip=FALSE))
+ print(image(pca, run="infile", col=c("black", "white"), strip=FALSE, ylim= c(maximumy+0.2*maximumy,minimumy-1), layout=FALSE))
- for (PCs in 1:2){
- print(image(pca, column = c(paste0("PC",PCs)) , strip=FALSE, superpose = FALSE, main=paste0("PC", PCs), col.regions = risk.colors(100), ylim=c(maximumy+2, minimumy-2)))}
-
+ par(oma=c(0,0,0,1))## margin for image legend
+ print(image(pca, column = "PC1" , strip=FALSE, superpose = FALSE, main="PC1", col.regions = risk.colors(100), layout=c(2,1), ylim= c(maximumy+0.2*maximumy,minimumy-1)))
+ print(image(pca, column = "PC2" , strip=FALSE, superpose = FALSE, main="PC2", col.regions = risk.colors(100), layout=FALSE, ylim= c(maximumy+0.2*maximumy,minimumy-1)))
## remove pca to clean up RAM space
rm(pca)
gc()
@@ -613,19 +633,18 @@
par(mfrow = c(2,1), mar=c(5,6,4,2))
## 14a) Median intensity over spectra
-
- medianint_spectra = apply(spectra(msidata), 2, median, na.rm=TRUE)
+ medianint_spectra = apply(spectra(msidata), 2, median, na.rm=TRUE)
plot(medianint_spectra, main="Median intensity per spectrum",las=1, xlab="Spectra index", ylab="")
title(ylab="Median spectrum intensity", line=4)
if (!is.null(levels(msidata\$annotation))){
abline(v=abline_vector, lty = 3)}
## 14b) histogram:
- hist(spectra(msidata), main="", xlab = "", ylab="", las=1)
+ hist(as.matrix(spectra(msidata)), main="", xlab = "", ylab="", las=1)
title(main="Intensity histogram", line=2)
title(xlab="intensities")
title(ylab="Frequency", line=4)
- abline(v=median(spectra(msidata)[(spectra(msidata)>0)], na.rm=TRUE), col="blue")
+ abline(v=median(as.matrix(spectra(msidata))[(as.matrix(spectra(msidata))>0)], na.rm=TRUE), col="blue")
## 14c) histogram to show contribution of annotation groups
@@ -668,6 +687,7 @@
corr_matrix = mean_matrix
corr_matrix[corr_matrix == 0] <- NA
colnames(corr_matrix) = levels(msidata\$annotation)
+
## pearson correlation is only possible if there are at least 2 groups
if (length(colnames)>1)
{
@@ -688,16 +708,15 @@
## replace any NA with 0, otherwise plot function will not work at all
msidata_no_NA = msidata
- spectra(msidata_no_NA)[is.na(spectra(msidata_no_NA))] = 0
## find three equal m/z ranges for the average mass spectra plots:
third_mz_range = nrow(msidata_no_NA)/3
- par(mfrow = c(2, 2), cex.axis=1, cex.lab=1, mar=c(5.1,4.1,4.1,2.1))
- plot(msidata_no_NA, pixel = 1:ncol(msidata_no_NA), main= "Average spectrum")
- plot(msidata_no_NA[1:third_mz_range,], pixel = 1:ncol(msidata_no_NA), main= "Zoomed average spectrum")
- plot(msidata_no_NA[third_mz_range:(2*third_mz_range),], pixel = 1:ncol(msidata_no_NA), main= "Zoomed average spectrum")
- plot(msidata_no_NA[(2*third_mz_range):nrow(msidata_no_NA),], pixel = 1:ncol(msidata_no_NA), main= "Zoomed average spectrum")
+ par(cex.axis=1, cex.lab=1, mar=c(5.1,4.1,4.1,2.1))
+ print(plot(msidata_no_NA, run="infile", layout=c(2,2), strip=FALSE, main= "Average spectrum"))
+ print(plot(msidata_no_NA[1:third_mz_range,], run="infile", layout=FALSE, strip=FALSE, main= "Zoomed average spectrum"))
+ print(plot(msidata_no_NA[third_mz_range:(2*third_mz_range),], run="infile", layout=FALSE, strip=FALSE, main= "Zoomed average spectrum"))
+ print(plot(msidata_no_NA[(2*third_mz_range):nrow(msidata_no_NA),], run="infile", layout=FALSE, strip=FALSE, main= "Zoomed average spectrum"))
## plot one average mass spectrum for each pixel annotation group
@@ -707,21 +726,16 @@
key_legend = TRUE
}else{key_legend = FALSE}
par(mfrow = c(1,1), cex.axis=1, cex.lab=1, mar=c(5.1,4.1,4.1,2.1))
- plot(msidata, pixel=1:ncol(msidata), pixel.groups=msidata\$annotation, key=key_legend, col=hue_pal()(length(levels(msidata\$annotation))),superpose=TRUE, main="Average mass spectra for annotation groups")
+ print(plot(msidata, run="infile", pixel.groups=msidata\$annotation, key=key_legend, col=hue_pal()(length(levels(msidata\$annotation))),superpose=TRUE, main="Average mass spectra for annotation groups"))
}
## plot 4 random mass spectra
- ## find four random pixel to plot their spectra in the following plots:
- pixel1 = sample(pixelnumber,1)
- pixel2 = sample(pixelnumber,1)
- pixel3 = sample(pixelnumber,1)
- pixel4 = sample(pixelnumber,1)
+ ## find four random, not empty pixel to plot their spectra in the following plots:
+ pixel_vector = sample(which(TICs != 0),4)
par(mfrow = c(2, 2), cex.axis=1, cex.lab=1, mar=c(5.1,4.1,4.1,2.1))
- plot(msidata_no_NA, pixel = pixel1, main=paste0("Spectrum at ", rownames(coord(msidata_no_NA)[pixel1,1:2])))
- plot(msidata_no_NA, pixel = pixel2, main=paste0("Spectrum at ", rownames(coord(msidata_no_NA)[pixel2,1:2])))
- plot(msidata_no_NA, pixel = pixel3, main= paste0("Spectrum at ", rownames(coord(msidata_no_NA)[pixel3,1:2])))
- plot(msidata_no_NA, pixel = pixel4, main= paste0("Spectrum at ", rownames(coord(msidata_no_NA)[pixel4,1:2])))
+ print(plot(msidata_no_NA, pixel = pixel_vector))
+
################### 16) Zoomed in mass spectra for calibrants ##############
@@ -741,7 +755,7 @@
maxmasspixel1 = features(msidata_no_NA, mz=inputcalibrantmasses[mass]+1.5)
minmasspixel2 = features(msidata_no_NA, mz=inputcalibrantmasses[mass]-0.25)
maxmasspixel2 = features(msidata_no_NA, mz=inputcalibrantmasses[mass]+0.5)
- minmasspixel3 = features(msidata_no_NA, mz=inputcalibrantmasses[mass]-3)
+ minmasspixel3 = features(msidata_no_NA, mz=inputcalibrantmasses[mass]-1.5)
maxmasspixel3 = features(msidata_no_NA, mz=inputcalibrantmasses[mass]+3)
### find m/z with the highest mean intensity in m/z range (red line in plot 16) and calculate ppm difference for plot 17
@@ -765,22 +779,23 @@
differencevector2[mass] = round(ppmdifference2, digits=2)
## plotting of 4 spectra in one page
- par(mfrow = c(2, 2), oma=c(0,0,2,0))
+ par(oma=c(0,0,2,0))
## average plot
- plot(msidata_no_NA[minmasspixel1:maxmasspixel1,], pixel = 1:length(pixelnumber), main= "Average spectrum")
+
+ print(plot(msidata_no_NA[minmasspixel1:maxmasspixel1,], run="infile", layout=c(2,2), strip=FALSE, main= "Average spectrum"))
abline(v=c(inputcalibrantmasses[mass] -plusminusvalues[count], inputcalibrantmasses[mass] ,inputcalibrantmasses[mass] +plusminusvalues[count]), col="blue", lty=c(3,5,3))
abline(v=c(maxvalue), col="red", lty=2)
abline(v=c(mzvalue), col="green2", lty=4)
## average plot including points per data point
- plot(msidata_no_NA[minmasspixel1:maxmasspixel1,], pixel = 1:length(pixelnumber), main="Average spectrum with data points")
+ print(plot(msidata_no_NA[minmasspixel1:maxmasspixel1,], run="infile", layout=FALSE, strip=FALSE, main="Average spectrum with data points"))
points(mz(msidata_no_NA[minmasspixel1:maxmasspixel1,]), rowMeans(spectra(msidata_no_NA)[minmasspixel1:maxmasspixel1,,drop=FALSE]), col="blue", pch=20)
## plot of third average plot
- plot(msidata_no_NA[minmasspixel2:maxmasspixel2,], pixel = 1:length(pixelnumber), main= "Average spectrum")
+ print(plot(msidata_no_NA[minmasspixel2:maxmasspixel2,], run="infile", layout=FALSE, strip=FALSE, main= "Average spectrum"))
abline(v=c(inputcalibrantmasses[mass] -plusminusvalues[count], inputcalibrantmasses[mass] ,inputcalibrantmasses[mass] +plusminusvalues[count]), col="blue", lty=c(3,5,3))
abline(v=c(maxvalue), col="red", lty=2)
abline(v=c(mzvalue), col="green2", lty=4)
## plot of fourth average plot
- plot(msidata_no_NA[minmasspixel3:maxmasspixel3,], pixel = 1:length(pixelnumber), main= "Average spectrum")
+ print(plot(msidata_no_NA[minmasspixel3:maxmasspixel3,], run="infile", layout=FALSE, strip=FALSE, main= "Average spectrum"))
abline(v=c(inputcalibrantmasses[mass] -plusminusvalues[count], inputcalibrantmasses[mass] ,inputcalibrantmasses[mass] +plusminusvalues[count]), col="blue", lty=c(3,5,3))
abline(v=c(maxvalue), col="red", lty=2)
abline(v=c(mzvalue), col="green2", lty=4)
@@ -795,8 +810,8 @@
key_zoomed = TRUE
}else{key_zoomed = FALSE}
par(mfrow = c(1, 1))
- plot(msidata_no_NA[minmasspixel1:maxmasspixel1,], pixel=1:ncol(msidata_no_NA),main="Average spectrum per annotation group",
- pixel.groups=msidata\$annotation, key=key_zoomed, col=hue_pal()(number_combined),superpose=TRUE)
+ print(plot(msidata_no_NA[minmasspixel1:maxmasspixel1,], run="infile", strip=FALSE,main="Average spectrum per annotation group",
+ pixel.groups=msidata\$annotation, key=key_zoomed, col=hue_pal()(number_combined),superpose=TRUE))
abline(v=c(inputcalibrantmasses[mass] -plusminusvalues[count], inputcalibrantmasses[mass] ,inputcalibrantmasses[mass] +plusminusvalues[count]), col="black", lty=c(3,1,3))
}
count=count+1
@@ -892,7 +907,8 @@
### make x-y-images for mz accuracy
- ppm_dataframe = cbind(coord(msidata)[,1:2], ppm_df)
+ ppm_dataframe = data.frame(coord(msidata)\$x, coord(msidata)\$y, ppm_df)
+ colnames(ppm_dataframe) = c("x", "y", "ppm_df")
for (each_cal in 1:ncol(ppm_df)){
tmp_ppm = ppm_dataframe[,c(1,2,each_cal+2)]
@@ -941,6 +957,7 @@
+
@@ -973,7 +990,7 @@
-
+
@@ -1118,3 +1135,4 @@
+
diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/112_auto_combined.imzml
--- a/test-data/112_auto_combined.imzml Wed Mar 25 06:02:50 2020 -0400
+++ b/test-data/112_auto_combined.imzml Thu Apr 23 08:11:44 2020 -0400
@@ -9,8 +9,8 @@
-
-
+
+
@@ -42,7 +42,7 @@
-
+
@@ -78,6 +78,8 @@
+
+
@@ -105,6 +107,8 @@
+
+
@@ -132,6 +136,8 @@
+
+
@@ -159,6 +165,8 @@
+
+
@@ -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 @@
+
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@@ -429,6 +455,8 @@
+
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@@ -456,6 +484,8 @@
+
+
diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/112_auto_combined.imzml.txt
--- a/test-data/112_auto_combined.imzml.txt Wed Mar 25 06:02:50 2020 -0400
+++ b/test-data/112_auto_combined.imzml.txt Thu Apr 23 08:11:44 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 74b61bf5bc4b -r bb9500286fe4 test-data/112_auto_combined_QC.pdf
Binary file test-data/112_auto_combined_QC.pdf has changed
diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/123_combined.imzml
--- a/test-data/123_combined.imzml Wed Mar 25 06:02:50 2020 -0400
+++ b/test-data/123_combined.imzml Thu Apr 23 08:11:44 2020 -0400
@@ -9,8 +9,8 @@
-
-
+
+
@@ -42,7 +42,7 @@
-
+
@@ -78,6 +78,8 @@
+
+
@@ -105,6 +107,8 @@
+
+
@@ -132,6 +136,8 @@
+
+
@@ -159,6 +165,8 @@
+
+
@@ -186,6 +194,8 @@
+
+
@@ -213,6 +223,8 @@
+
+
@@ -240,6 +252,8 @@
+
+
@@ -267,6 +281,8 @@
+
+
@@ -294,6 +310,8 @@
+
+
@@ -321,6 +339,8 @@
+
+
@@ -348,6 +368,8 @@
+
+
@@ -375,6 +397,8 @@
+
+
diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/123_combined.imzml.txt
--- a/test-data/123_combined.imzml.txt Wed Mar 25 06:02:50 2020 -0400
+++ b/test-data/123_combined.imzml.txt Thu Apr 23 08:11:44 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 74b61bf5bc4b -r bb9500286fe4 test-data/123_combined_QC.pdf
Binary file test-data/123_combined_QC.pdf has changed
diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/123_combined_auto.imzml
--- a/test-data/123_combined_auto.imzml Wed Mar 25 06:02:50 2020 -0400
+++ b/test-data/123_combined_auto.imzml Thu Apr 23 08:11:44 2020 -0400
@@ -9,8 +9,8 @@
-
-
+
+
@@ -42,7 +42,7 @@
-
+
@@ -78,6 +78,8 @@
+
+
@@ -105,6 +107,8 @@
+
+
@@ -132,6 +136,8 @@
+
+
@@ -159,6 +165,8 @@
+
+
@@ -186,6 +194,8 @@
+
+
@@ -213,6 +223,8 @@
+
+
@@ -240,6 +252,8 @@
+
+
@@ -267,6 +281,8 @@
+
+
@@ -294,6 +310,8 @@
+
+
@@ -321,6 +339,8 @@
+
+
@@ -348,6 +368,8 @@
+
+
@@ -375,6 +397,8 @@
+
+
diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/123_combined_auto.imzml.txt
--- a/test-data/123_combined_auto.imzml.txt Wed Mar 25 06:02:50 2020 -0400
+++ b/test-data/123_combined_auto.imzml.txt Thu Apr 23 08:11:44 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 74b61bf5bc4b -r bb9500286fe4 test-data/123_combined_auto.pdf
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diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/12_combined.imzml
--- a/test-data/12_combined.imzml Wed Mar 25 06:02:50 2020 -0400
+++ b/test-data/12_combined.imzml Thu Apr 23 08:11:44 2020 -0400
@@ -9,8 +9,8 @@
-
-
+
+
@@ -42,7 +42,7 @@
-
+
@@ -78,6 +78,8 @@
+
+
@@ -105,6 +107,8 @@
+
+
@@ -132,6 +136,8 @@
+
+
@@ -159,6 +165,8 @@
+
+
@@ -186,6 +194,8 @@
+
+
@@ -213,6 +223,8 @@
+
+
@@ -240,6 +252,8 @@
+
+
@@ -267,6 +281,8 @@
+
+
@@ -294,6 +310,8 @@
+
+
diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/12_combined.imzml.txt
--- a/test-data/12_combined.imzml.txt Wed Mar 25 06:02:50 2020 -0400
+++ b/test-data/12_combined.imzml.txt Thu Apr 23 08:11:44 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 74b61bf5bc4b -r bb9500286fe4 test-data/12_combined_QC.pdf
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diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/2123_auto_combined.imzml
--- a/test-data/2123_auto_combined.imzml Wed Mar 25 06:02:50 2020 -0400
+++ b/test-data/2123_auto_combined.imzml Thu Apr 23 08:11:44 2020 -0400
@@ -9,8 +9,8 @@
-
-
+
+
@@ -42,7 +42,7 @@
-
+
@@ -78,6 +78,8 @@
+
+
@@ -105,6 +107,8 @@
+
+
@@ -132,6 +136,8 @@
+
+
@@ -159,6 +165,8 @@
+
+
@@ -186,6 +194,8 @@
+
+
@@ -213,6 +223,8 @@
+
+
@@ -240,6 +252,8 @@
+
+
@@ -267,6 +281,8 @@
+
+
@@ -294,6 +310,8 @@
+
+
@@ -321,6 +339,8 @@
+
+
@@ -348,6 +368,8 @@
+
+
@@ -375,6 +397,8 @@
+
+
@@ -402,6 +426,8 @@
+
+
@@ -429,6 +455,8 @@
+
+
@@ -456,6 +484,8 @@
+
+
@@ -483,6 +513,8 @@
+
+
@@ -510,6 +542,8 @@
+
+
@@ -537,6 +571,8 @@
+
+
diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/2123_auto_combined.imzml.txt
--- a/test-data/2123_auto_combined.imzml.txt Wed Mar 25 06:02:50 2020 -0400
+++ b/test-data/2123_auto_combined.imzml.txt Thu Apr 23 08:11:44 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 74b61bf5bc4b -r bb9500286fe4 test-data/2123_auto_combined_QC.pdf
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diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/Heatmaps_LM8_file16.pdf
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diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/Heatmaps_analyze75.pdf
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diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/Heatmaps_imzml.pdf
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diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/Heatmaps_processed.pdf
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diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/Heatmaps_rdata.pdf
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diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/Plot_analyze75.pdf
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diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/Plot_analyze75_allpixels.pdf
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diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/Plot_empty_spectra.pdf
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diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/Plot_imzml.pdf
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diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/Plot_picked.pdf
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diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/Plot_processed.pdf
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diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/Plot_rdata.pdf
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diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/QC_analyze75.pdf
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diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/QC_empty_spectra.pdf
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diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/QC_imzml.pdf
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diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/QC_rdata.pdf
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diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/analyze75.svg
--- a/test-data/analyze75.svg Wed Mar 25 06:02:50 2020 -0400
+++ b/test-data/analyze75.svg Thu Apr 23 08:11:44 2020 -0400
@@ -1,15 +1,15 @@
-
@@ -114,16 +114,16 @@
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@@ -143,16 +143,16 @@
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@@ -172,16 +172,16 @@
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@@ -201,16 +201,16 @@
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-
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+
@@ -230,16 +230,16 @@
-
-
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+
@@ -259,16 +259,16 @@
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@@ -288,16 +288,16 @@
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-
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@@ -317,16 +317,16 @@
-
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diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/preprocessing_results3.imzml.txt
--- a/test-data/preprocessing_results3.imzml.txt Wed Mar 25 06:02:50 2020 -0400
+++ b/test-data/preprocessing_results3.imzml.txt Thu Apr 23 08:11:44 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 74b61bf5bc4b -r bb9500286fe4 test-data/preprocessing_results3.pdf
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diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/preprocessing_results5.ibd
Binary file test-data/preprocessing_results5.ibd has changed
diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/preprocessing_results5.imzml
--- a/test-data/preprocessing_results5.imzml Wed Mar 25 06:02:50 2020 -0400
+++ b/test-data/preprocessing_results5.imzml Thu Apr 23 08:11:44 2020 -0400
@@ -9,8 +9,8 @@
-
-
+
+
diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/preprocessing_results5.imzml.txt
--- a/test-data/preprocessing_results5.imzml.txt Wed Mar 25 06:02:50 2020 -0400
+++ b/test-data/preprocessing_results5.imzml.txt Thu Apr 23 08:11:44 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 74b61bf5bc4b -r bb9500286fe4 test-data/preprocessing_results5.pdf
Binary file test-data/preprocessing_results5.pdf has changed
diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/sd_out2.tabular
--- a/test-data/sd_out2.tabular Wed Mar 25 06:02:50 2020 -0400
+++ b/test-data/sd_out2.tabular Thu Apr 23 08:11:44 2020 -0400
@@ -1,3673 +1,3673 @@
mz name col1 col2 col3
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-mz_1200.3 1.15470053837925 1.52752523165195 1
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-mz_1200.38 1.52752523165195 1.15470053837925 1.73205080756888
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diff -r 74b61bf5bc4b -r bb9500286fe4 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 08:11:44 2020 -0400
@@ -0,0 +1,3 @@
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diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/test6.pdf
Binary file test-data/test6.pdf has changed
diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/test6.rdata
Binary file test-data/test6.rdata has changed
diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/toplabels_proc.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/toplabels_proc.tabular Thu Apr 23 08:11:44 2020 -0400
@@ -0,0 +1,101 @@
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diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/toplabels_skm.tabular
--- a/test-data/toplabels_skm.tabular Wed Mar 25 06:02:50 2020 -0400
+++ b/test-data/toplabels_skm.tabular Thu Apr 23 08:11:44 2020 -0400
@@ -1,21 +1,21 @@
mz r k cluster centers withinss betweenss
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diff -r 74b61bf5bc4b -r bb9500286fe4 test-data/toplabels_ssc.tabular
--- a/test-data/toplabels_ssc.tabular Wed Mar 25 06:02:50 2020 -0400
+++ b/test-data/toplabels_ssc.tabular Thu Apr 23 08:11:44 2020 -0400
@@ -1,51 +1,51 @@
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