# HG changeset patch # User galaxyp # Date 1720100212 0 # Node ID 91f0f5922011057362d7cb3b2bf8e8f6dd09aef6 # Parent df2187f9013bf87898897ceeeb43b73d4989955e planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/cardinal commit 91e77c139cb3b7c6d67727dc39140dd79355fa0c diff -r df2187f9013b -r 91f0f5922011 macros.xml --- a/macros.xml Wed Apr 19 22:47:48 2023 +0000 +++ b/macros.xml Thu Jul 04 13:36:52 2024 +0000 @@ -1,10 +1,20 @@ - 2.10.0 + 3.4.3 + 0 - bioconductor-cardinal - + bioconductor-cardinal + r-gridextra + r-ggplot2 + r-maldiquantforeign + r-maldiquant + bioconductor-sva + r-randomcolor + r-rcolorbrewer + r-kernsmooth + r-scales + r-pheatmap @@ -17,12 +27,12 @@ + mass spectrometry imaging spatial clustering macros.xml - - r-gridextra - + 0 && sum(is.na(spectra(msidata)))==0) + +if (npeaks > 0 && NAcount==0) { ######################## II) segmentation tools ############################# ############################################################################# - #set $color_string = ','.join(['"%s"' % $color.feature_color for $color in $colours]) - colourvector = c($color_string) + + #if str( $segm_cond.segmentationtool ) == 'kmeans': + number_colors = max(c($segm_cond.kmeans_k)) + + #elif str( $segm_cond.segmentationtool ) == 'centroids': + number_colors = max(c($segm_cond.centroids_k)) + + #end if + + #if str($colour_conditional.colour_type) == "manual_colour" + #set $color_string = ','.join(['"%s"' % $color.annotation_color for $color in $colour_conditional.colours]) + colourvector = c($color_string) + + #elif str($colour_conditional.colour_type) == "colourpalette" + number_levels = (number_colors) + colourvector = noquote($colour_conditional.palettes)(number_levels) + + #end if + ## set seed to make analysis reproducible set.seed($setseed) - #if str( $segm_cond.segmentationtool ) == 'pca': - print('pca') - ##pca - - component_vector = character() - for (numberofcomponents in 1:$segm_cond.pca_ncomp) - {component_vector[numberofcomponents]= paste0("PC", numberofcomponents)} - - pca_result = PCA(msidata, ncomp=$segm_cond.pca_ncomp, column = component_vector, superpose = FALSE, - method = "$segm_cond.pca_method", scale = $segm_cond.pca_scale, layout = c(ncomp, 1)) + #if str( $segm_cond.segmentationtool ) == 'kmeans': + print('kmeans') + ##k-means + skm = spatialKMeans(msidata, r=c($segm_cond.kmeans_r), k=c($segm_cond.kmeans_k), method="gaussian") ## remove msidata to clean up RAM space rm(msidata) gc() - ### table in pdf file - plot(0,type='n',axes=FALSE,ann=FALSE) - sd_table = as.data.frame(round(pca_result@resultData\$ncomp\$sdev, digits=2)) - colnames(sd_table) = "Standard deviation" - PC_vector = character() - for (PCs in 1:$segm_cond.pca_ncomp){ - PC_vector[[PCs]] = c(paste0("PC",PCs))} - sd_table = cbind(PC_vector, sd_table) - colnames(sd_table)[1] = "Principal components" - grid.table(sd_table, rows=NULL) - ### images in pdf file - print(image(pca_result, main="PCA image", strip = FALSE, col=colourvector, ylim=c(maximumy+2, minimumy-2))) - for (PCs in 1:$segm_cond.pca_ncomp){ - print(image(pca_result, column = c(paste0("PC",PCs)),strip = FALSE, superpose = FALSE, main=paste0("PC", PCs), col.regions = risk.colors(100), ylim=c(maximumy+2, minimumy-2)))} - ### plots in pdf file - print(plot(pca_result, main="PCA plot", col= colourvector, strip = FALSE)) - for (PCs in 1:$segm_cond.pca_ncomp){ - print(plot(pca_result, column = c(paste0("PC",PCs)),main=paste0("PC", PCs),strip = FALSE,superpose = FALSE))} - - ### values in tabular files - pcaloadings = formatC(pca_result@resultData\$ncomp\$loadings, format = "e", digits = 6)### loading for each m/z value - pcaloadings2 = cbind(matrix(unlist(strsplit(rownames(pcaloadings), " = ")), ncol=2, byrow=TRUE)[,2], pcaloadings) - colnames(pcaloadings2) = c("mz", colnames(pcaloadings)) - pcascores = round(pca_result@resultData\$ncomp\$scores, digits=6) ### scores for each pixel + k_value = c($segm_cond.kmeans_k) + r_value = c($segm_cond.kmeans_r) - ## pixel names and coordinates - ## to remove potential sample names and z dimension, split at comma and take only x and y - x_coords = unlist(lapply(strsplit(rownames(pcascores), ","), `[[`, 1)) - y_coords = unlist(lapply(strsplit(rownames(pcascores), ","), `[[`, 2)) - x_coordinates = gsub("x = ","",x_coords) - y_coordinates = gsub(" y = ","",y_coords) - - pixel_names = paste0("xy_", x_coordinates, "_", y_coordinates) - pcascores2 = data.frame(pixel_names, x_coordinates, y_coordinates, pcascores) - colnames(pcascores2) = c("pixel names", "x", "y", colnames(pcascores)) - write.table(pcaloadings2, file="$mzfeatures", quote = FALSE, row.names = FALSE, col.names=TRUE, sep = "\t") - write.table(pcascores2, file="$pixeloutput", quote = FALSE, row.names = FALSE, col.names=TRUE, sep = "\t") + for (k in k_value) { + for (r in r_value) { + print(image(skm, key=TRUE, model = list(k = k, r = r), + main = paste("K-means clustering (r =", r, ", k =", k, ")"), + strip = FALSE, col = colourvector, layout = c(1, 1), ylim = c(maximumy+2, minimumy-2))) - ## optional output as .RData - #if $output_rdata: - ## save as (.RData) - save(pca, file="$segmentation_rdata") - - #end if - - #elif str( $segm_cond.segmentationtool ) == 'kmeans': - print('kmeans') - ##k-means - - skm = spatialKMeans(msidata, r=c($segm_cond.kmeans_r), k=c($segm_cond.kmeans_k), method="$segm_cond.kmeans_method") - - ## remove msidata to clean up RAM space - rm(msidata) - gc() - - print(image(skm, key=TRUE, main="K-means clustering", strip=FALSE, col= colourvector, layout=c(1,1), ylim=c(maximumy+2, minimumy-2))) - print(plot(skm, main="K-means plot", col= colourvector, strip=FALSE, layout=c(1,1))) + print(plot(skm, model = list(k = k, r = r), key = TRUE, + main = paste("K-means plot (r =", r, ", k =", k, ")"), + strip = FALSE, col = colourvector, layout = c(1, 1))) + } + } skm_clusters = data.frame(matrix(NA, nrow = pixelcount, ncol = 0)) for (iteration in 1:length(skm@resultData)){ - skm_cluster = ((skm@resultData)[[iteration]]\$cluster) - skm_clusters = cbind(skm_clusters, skm_cluster) } + skm_cluster = ((skm@resultData)[[iteration]]\$cluster) + skm_clusters = cbind(skm_clusters, skm_cluster) } - ## pixel names and coordinates - ## to remove potential sample names and z dimension, split at comma and take only x and y - x_coords = unlist(lapply(strsplit(rownames(skm_clusters), ","), `[[`, 1)) - y_coords = unlist(lapply(strsplit(rownames(skm_clusters), ","), `[[`, 2)) - x_coordinates = gsub("x = ","",x_coords) - y_coordinates = gsub(" y = ","",y_coords) - pixel_names = paste0("xy_", x_coordinates, "_", y_coordinates) - skm_clusters2 = data.frame(pixel_names, x_coordinates, y_coordinates, skm_clusters) - colnames(skm_clusters2) = c("pixel names", "x", "y",names(skm@resultData)) + skm.coordinates = coord(skm) + x_coords = skm.coordinates@listData[["x"]] + y_coords = skm.coordinates@listData[["y"]] + pixel_names = paste0("xy_", x_coords, "_", y_coords) + + skm_clusters2 = data.frame(pixel_names, x_coords, y_coords, skm_clusters) + r_values = skm@modelData@listData[["r"]] + k_values = skm@modelData@listData[["k"]] + new_names = paste0("r=", r_values, ", k=", k_values) + colnames(skm_clusters2) = c("pixel names", "x", "y", new_names) skm_toplabels = topFeatures(skm, n=$segm_cond.kmeans_toplabels) @@ -165,36 +135,136 @@ print('centroids') ##centroids - ssc = spatialShrunkenCentroids(msidata, r=c($segm_cond.centroids_r), k=c($segm_cond.centroids_k), s=c($segm_cond.centroids_s), method="$segm_cond.centroids_method") + ssc = spatialShrunkenCentroids(msidata, r=c($segm_cond.centroids_r), k=c($segm_cond.centroids_k), s=c($segm_cond.centroids_s), method="gaussian") + ## remove msidata to clean up RAM space rm(msidata) gc() - print(image(ssc, key=TRUE, main="Spatial shrunken centroids", strip = TRUE, col= colourvector,layout=c(1,1), ylim=c(maximumy+2, minimumy-2))) - print(plot(ssc, main="Spatial shrunken centroids plot", col= colourvector, strip = TRUE,layout=c(1,1))) - print(plot(ssc, mode = "tstatistics",key = TRUE, layout = c(1,1), main="t-statistics", col=colourvector)) + + ## new plots and summary table + + summary_df = summary(ssc) + summary_df = as.data.frame(summary_df@listData) + colnames(summary_df) = c("r", "initial_k", "s", "k", "features_per_k") + + opar <- par() + par(opar) + plot(0,type='n',axes=FALSE,ann=FALSE) + title(main="\n Summary for the different parameters\n", adj=0.5) + ## 20 rows fits in one page: + if (nrow(summary_df)<=20){ + grid.table(summary_df, rows= NULL) + }else{ + grid.table(summary_df[1:20,], rows= NULL) + mincount = 21 + maxcount = 40 + for (count20 in 1:(ceiling(nrow(summary_df)/20)-1)){ + plot(0,type='n',axes=FALSE,ann=FALSE) + if (maxcount <= nrow(summary_df)){ + grid.table(summary_df[mincount:maxcount,], rows= NULL) + mincount = mincount+20 + maxcount = maxcount+20 + }else{### stop last page with last sample otherwise NA in table + grid.table(summary_df[mincount:nrow(summary_df),], rows= NULL)} + } + } + + ## plot + summary_df\$r <- factor(summary_df\$r) + summary_df\$initial_k <- factor(summary_df\$initial_k) + + cluster_plot = ggplot(summary_df, aes(x = s, y = k, color = initial_k)) + + geom_point(size = 3) + ### Add points + geom_line() + + theme_bw() + + facet_wrap(~ paste("r =", r)) + + labs(title = "Number of segments", y = "predicted number of k", x = "shrinkage parameter (s)") + + print(cluster_plot) + + s_value = c($segm_cond.centroids_s) + k_value = c($segm_cond.centroids_k) + r_value = c($segm_cond.centroids_r) + + to_remove = subset(summary_df, features_per_k == 0) + s_to_remove = unique(c(to_remove\$s)) + s_value = s_value[!s_value %in% s_to_remove] - plot(summary(ssc), main = "Number of segments") + for (s in s_value) { + for (k in k_value) { + for (r in r_value) { + print(image(ssc, model = list(s = s, k = k, r = r), key = TRUE, values = "class", + main = paste("Spatial shrunken centroids (s =", s, ", k =", k, ", r =", r, ")"), + strip = FALSE, col = colourvector, layout = c(1, 1), ylim = c(maximumy+2, minimumy-2))) + + print(image(ssc, model = list(s = s, k = k, r = r), key = TRUE, values = "probability", + main = paste("Class Probability (s =", s, ", k =", k, ", r =", r, ")"), + strip = FALSE, col = colourvector, layout = c(1, 1), ylim = c(maximumy+2, minimumy-2))) + + print(plot(ssc, model = list(s = s, k = k, r = r), key = TRUE, + main = paste("Spatial shrunken centroids features (s =", s, ", k =", k, ", r =", r, ")"), + col = colourvector, strip = TRUE, layout = c(1, 1))) + + print(plot(ssc, model = list(s = s, k = k, r = r), values = "statistic", key = TRUE, + layout = c(1, 1), + main = paste("t-statistics (s =", s, ", k =", k, ", r =", r, ")"), + col = colourvector)) + } + } + } + + + new_s_value = s_to_remove + + for (s in new_s_value) { + for (k in k_value) { + for (r in r_value) { + print(image(ssc, model = list(s = s, k = k, r = r), key = TRUE, values = "class", + main = paste("Spatial shrunken centroids (s =", s, ", k =", k, ", r =", r, ")"), + strip = FALSE, col = colourvector, layout = c(1, 1), ylim = c(maximumy+2, minimumy-2))) + + print(image(ssc, model = list(s = s, k = k, r = r), key = TRUE, values = "probability", + main = paste("Class Probability (s =", s, ", k =", k, ", r =", r, ")"), + strip = FALSE, col = colourvector, layout = c(1, 1), ylim = c(maximumy+2, minimumy-2))) + + print(plot(ssc, model = list(s = s, k = k, r = r), key = TRUE, + main = paste("Spatial shrunken centroids features (s =", s, ", k =", k, ", r =", r, ")"), + col = colourvector, strip = TRUE, layout = c(1, 1))) + + plot(0, 0, type = "n", xlab = "", ylab = "", xlim = c(0, 10), ylim = c(0, 10), xaxt = "n", yaxt = "n") + ## Add the text to the plot + text(5, 5, "t-statistics plot can not be drawn.\nS (shrinkage parameter) is too small to result\n in meaningful segmentation.", + cex = 1.5, adj = c(0.5, 0.5)) + + } + } + } ssc_classes = data.frame(matrix(NA, nrow = pixelcount, ncol = 0)) - for (iteration in 1:length(ssc@resultData)){ - ssc_class = ((ssc@resultData)[[iteration]]\$classes) + for (iteration in 1:length(ssc@resultData@listData)){ + ssc_class = ((ssc@resultData@listData)[[iteration]]\$class) ssc_classes = cbind(ssc_classes, ssc_class) } - ## pixel names and coordinates - ## to remove potential sample names and z dimension, split at comma and take only x and y - x_coords = unlist(lapply(strsplit(rownames(ssc_classes), ","), `[[`, 1)) - y_coords = unlist(lapply(strsplit(rownames(ssc_classes), ","), `[[`, 2)) - x_coordinates = gsub("x = ","",x_coords) - y_coordinates = gsub(" y = ","",y_coords) - pixel_names = paste0("xy_", x_coordinates, "_", y_coordinates) - ssc_classes2 = data.frame(pixel_names, x_coordinates, y_coordinates, ssc_classes) - colnames(ssc_classes2) = c("pixel names", "x", "y", names(ssc@resultData)) + ## coordinates and topFeatures of results + s_values = ssc@modelData@listData[["s"]] + r_values = ssc@modelData@listData[["r"]] + k_values = ssc@modelData@listData[["k"]] + new_names = paste0("r=", r_values, ", s=", s_values, ", k=", k_values) + + ssc.coordinates = coord(ssc) + x_coords = ssc.coordinates@listData[["x"]] + y_coords = ssc.coordinates@listData[["y"]] + pixel_names = paste0("xy_", x_coords, "_", y_coords) + + ssc_classes2 = data.frame(pixel_names, x_coords, y_coords, ssc_classes) + colnames(ssc_classes2) = c("pixel names", "x", "y", new_names) ssc_toplabels = topFeatures(ssc, n=$segm_cond.centroids_toplabels) write.table(ssc_toplabels, file="$mzfeatures", quote = FALSE, row.names = FALSE, col.names=TRUE, sep = "\t") write.table(ssc_classes2, file="$pixeloutput", quote = FALSE, row.names = FALSE, col.names=TRUE, sep = "\t") + ## optional output as .RData #if $output_rdata: @@ -212,7 +282,6 @@ print("svg image") ## reverse y axis for svg output = correct order and nice svg image - svg(file="svg_pixel_output.svg", width=maximumx, height=maximumy) par(mar=c(0,0,0,0)) #if str( $segm_cond.segmentationtool ) == 'pca': @@ -230,6 +299,8 @@ }else{ + plot.new() + text(0.5, 0.5, "Inputfile has no intensities > 0 \n or contains NA values.", cex = 1.5) print("Inputfile has no intensities > 0") dev.off() } @@ -240,20 +311,9 @@ - - - - - - - - - @@ -263,12 +323,7 @@ label="The number of clusters (k)" help="Multiple values are allowed (e.g. 1,2,3 or 2:5)"> - - - - - @@ -286,26 +341,42 @@ help="As s increases, fewer m/z features (m/z values) will be used in the spatial segmentation, and only the informative m/z features will be retained. Multiple values are allowed (e.g. 1,2,3 or 2:5)"> - - - - + - - - - - - - + + + + + + + + + + + + + + + + + + + + + + + + + - - - + + + + @@ -319,28 +390,7 @@ - - - - - - - - - - - - - - - - - - - - - - + @@ -361,7 +411,7 @@ - + @@ -380,7 +430,7 @@ - + @@ -401,16 +451,20 @@ - + + + + + - - - - - - + + + + + + diff -r df2187f9013b -r 91f0f5922011 test-data/ComBat_results_Example_processed_file.html --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ComBat_results_Example_processed_file.html Thu Jul 04 13:36:52 2024 +0000 @@ -0,0 +1,4 @@ +imzML file: +total 428 +-rw-r--r-- 1 maren maren 415936 Jun 20 14:23 ibd +-rw-r--r-- 1 maren maren 18243 Jun 20 14:23 imzml diff -r df2187f9013b -r 91f0f5922011 test-data/ComBat_results_Example_processed_file.ibd Binary file test-data/ComBat_results_Example_processed_file.ibd has changed diff -r df2187f9013b -r 91f0f5922011 test-data/ComBat_results_Example_processed_file.imzml --- a/test-data/ComBat_results_Example_processed_file.imzml Wed Apr 19 22:47:48 2023 +0000 +++ b/test-data/ComBat_results_Example_processed_file.imzml Thu Jul 04 13:36:52 2024 +0000 @@ -9,8 +9,8 @@ - - + + @@ -42,16 +42,12 @@ - + - - - - @@ -90,15 +86,15 @@ - - + + - - - + + + @@ -119,15 +115,15 @@ - - + + - - - + + + @@ -148,15 +144,15 @@ - - + + - - - + + + @@ -177,15 +173,15 @@ - - + + - - - + + + @@ -206,15 +202,15 @@ - - + + - - - + + + @@ -235,15 +231,15 @@ - - + + - - - + + + @@ -264,15 +260,15 @@ - - + + - - - + + + @@ -293,15 +289,15 @@ - - + + - - - + + + @@ -322,15 +318,15 @@ - - + + - - - + + + diff -r df2187f9013b -r 91f0f5922011 test-data/ComBat_results_Example_processed_file.pdf Binary file test-data/ComBat_results_Example_processed_file.pdf has changed diff -r df2187f9013b -r 91f0f5922011 test-data/ComBat_results_Example_processed_file_preprocessing.pdf Binary file test-data/ComBat_results_Example_processed_file_preprocessing.pdf has changed diff -r df2187f9013b -r 91f0f5922011 test-data/Combat_40pixel.ibd diff -r df2187f9013b -r 91f0f5922011 test-data/Combat_40pixel.imzML diff -r df2187f9013b -r 91f0f5922011 test-data/QC_analyze75.pdf Binary file test-data/QC_analyze75.pdf has changed diff -r df2187f9013b -r 91f0f5922011 test-data/QC_empty_spectra.pdf Binary file test-data/QC_empty_spectra.pdf has changed diff -r df2187f9013b -r 91f0f5922011 test-data/QC_imzml.pdf Binary file test-data/QC_imzml.pdf has changed diff -r df2187f9013b -r 91f0f5922011 test-data/QC_imzml_shortreport.pdf Binary file test-data/QC_imzml_shortreport.pdf has changed diff -r df2187f9013b -r 91f0f5922011 test-data/QC_rdata.pdf Binary file test-data/QC_rdata.pdf has changed diff -r df2187f9013b -r 91f0f5922011 test-data/annotation_40pixel.tabular diff -r df2187f9013b -r 91f0f5922011 test-data/best_r_test5.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/best_r_test5.txt Thu Jul 04 13:36:52 2024 +0000 @@ -0,0 +1,1 @@ +2 diff -r df2187f9013b -r 91f0f5922011 test-data/best_s_test5.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/best_s_test5.txt Thu Jul 04 13:36:52 2024 +0000 @@ -0,0 +1,1 @@ +2 diff -r df2187f9013b -r 91f0f5922011 test-data/centroids_proc.pdf Binary file test-data/centroids_proc.pdf has changed diff -r df2187f9013b -r 91f0f5922011 test-data/centroids_rdata.pdf Binary file test-data/centroids_rdata.pdf has changed diff -r df2187f9013b -r 91f0f5922011 test-data/classes_proc.tabular --- a/test-data/classes_proc.tabular Wed Apr 19 22:47:48 2023 +0000 +++ b/test-data/classes_proc.tabular Thu Jul 04 13:36:52 2024 +0000 @@ -1,10 +1,10 @@ -pixel names x y r = 1, k = 2, s = 0 r = 1, k = 2, s = 3 r = 1, k = 3, s = 0 r = 1, k = 3, s = 3 -xy_1_1 1 1 1 1 1 1 -xy_2_1 2 1 1 1 1 1 -xy_3_1 3 1 1 1 1 1 -xy_1_2 1 2 1 1 1 1 -xy_2_2 2 2 1 1 1 1 -xy_3_2 3 2 1 1 1 1 -xy_1_3 1 3 1 1 1 1 -xy_2_3 2 3 1 1 1 1 +pixel names x y r=1, s=0, k=2 r=1, s=3, k=2 r=1, s=0, k=3 r=1, s=3, k=3 +xy_1_1 1 1 2 2 2 3 +xy_2_1 2 1 2 2 3 3 +xy_3_1 3 1 2 2 3 3 +xy_1_2 1 2 2 2 2 3 +xy_2_2 2 2 2 2 3 2 +xy_3_2 3 2 2 2 3 2 +xy_1_3 1 3 2 2 2 3 +xy_2_3 2 3 2 2 3 2 xy_3_3 3 3 1 1 1 1 diff -r df2187f9013b -r 91f0f5922011 test-data/classes_ssc.tabular --- a/test-data/classes_ssc.tabular Wed Apr 19 22:47:48 2023 +0000 +++ b/test-data/classes_ssc.tabular Thu Jul 04 13:36:52 2024 +0000 @@ -1,10 +1,10 @@ -pixel names x y r = 1, k = 3, s = 2 r = 2, k = 3, s = 2 -xy_1_1 1 1 2 1 -xy_2_1 2 1 2 1 -xy_3_1 3 1 1 1 -xy_1_2 1 2 2 1 -xy_2_2 2 2 2 1 -xy_3_2 3 2 1 1 -xy_1_3 1 3 1 1 -xy_2_3 2 3 1 1 -xy_3_3 3 3 1 1 +pixel names x y r=1, s=2, k=3 r=2, s=2, k=3 +xy_1_1 1 1 2 2 +xy_2_1 2 1 2 2 +xy_3_1 3 1 1 2 +xy_1_2 1 2 2 2 +xy_2_2 2 2 1 2 +xy_3_2 3 2 1 2 +xy_1_3 1 3 3 2 +xy_2_3 2 3 3 2 +xy_3_3 3 3 1 2 diff -r df2187f9013b -r 91f0f5922011 test-data/cluster_skm.RData Binary file test-data/cluster_skm.RData has changed diff -r df2187f9013b -r 91f0f5922011 test-data/cluster_skm.rdata Binary file test-data/cluster_skm.rdata has changed diff -r df2187f9013b -r 91f0f5922011 test-data/cluster_skm.tabular --- a/test-data/cluster_skm.tabular Wed Apr 19 22:47:48 2023 +0000 +++ b/test-data/cluster_skm.tabular Thu Jul 04 13:36:52 2024 +0000 @@ -1,10 +1,10 @@ -pixel names x y r = 1, k = 2 r = 1, k = 3 r = 2, k = 2 r = 2, k = 3 r = 3, k = 2 r = 3, k = 3 +pixel names x y r=1, k=2 r=1, k=3 r=2, k=2 r=2, k=3 r=3, k=2 r=3, k=3 xy_1_1 1 1 2 2 2 2 2 2 -xy_2_1 2 1 1 1 1 1 1 1 -xy_3_1 3 1 1 1 1 1 1 1 +xy_2_1 2 1 2 3 2 2 2 2 +xy_3_1 3 1 1 3 1 1 1 1 xy_1_2 1 2 2 2 2 2 2 2 -xy_2_2 2 2 1 1 1 1 1 1 -xy_3_2 3 2 1 1 1 1 1 1 -xy_1_3 1 3 1 1 1 1 1 1 -xy_2_3 2 3 1 1 1 1 1 1 -xy_3_3 3 3 1 3 1 3 1 3 +xy_2_2 2 2 1 3 1 3 1 3 +xy_3_2 3 2 1 3 1 1 1 1 +xy_1_3 1 3 1 1 1 3 1 3 +xy_2_3 2 3 1 1 1 3 1 3 +xy_3_3 3 3 1 1 1 1 1 1 diff -r df2187f9013b -r 91f0f5922011 test-data/coefficients_test2.tabular --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/coefficients_test2.tabular Thu Jul 04 13:36:52 2024 +0000 @@ -0,0 +1,2719 @@ +mz A B C +900.004699707031 0.000113321832088418 -0.00011708758364256 3.765751554142e-06 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-0.00145948006950245 0.00114645285712572 diff -r df2187f9013b -r 91f0f5922011 test-data/dgmm_test1.pdf Binary file test-data/dgmm_test1.pdf has changed diff -r df2187f9013b -r 91f0f5922011 test-data/dgmm_test2.RData Binary file test-data/dgmm_test2.RData has changed diff -r df2187f9013b -r 91f0f5922011 test-data/dgmm_test2.pdf Binary file test-data/dgmm_test2.pdf has changed diff -r df2187f9013b -r 91f0f5922011 test-data/estimates_r1_k6_mz1135.93347167969.tabular --- a/test-data/estimates_r1_k6_mz1135.93347167969.tabular Wed Apr 19 22:47:48 2023 +0000 +++ b/test-data/estimates_r1_k6_mz1135.93347167969.tabular Thu Jul 04 13:36:52 2024 +0000 @@ -1,4 +1,4 @@ group class mean var -files_ 1 0.172268980321456 0.133976695047921 -files_ 2 4.88607208725277 0.301220362077463 -files_ 3 6.64940193494161 0.752878508867188 +files_ 1 0.224949111319976 0.133976695047921 +files_ 2 4.8214570634499 0.301220362077463 +files_ 3 6.6086885724357 0.752878508867188 diff -r df2187f9013b -r 91f0f5922011 test-data/estimates_r2_k10_mz1200.46533203125.tabular --- a/test-data/estimates_r2_k10_mz1200.46533203125.tabular Wed Apr 19 22:47:48 2023 +0000 +++ b/test-data/estimates_r2_k10_mz1200.46533203125.tabular Thu Jul 04 13:36:52 2024 +0000 @@ -1,6 +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 +bg 1 0.24404370080711 0.158967083338173 +bg 2 3.70987357402502 0.859771560896229 +circle 3 3.20052414013949 0.373783892349068 +circle 4 5.55910670518051 1.71747870891981 square 5 3.8928901507304 1.21620428871296 diff -r df2187f9013b -r 91f0f5922011 test-data/features_out4.tabular --- a/test-data/features_out4.tabular Wed Apr 19 22:47:48 2023 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,10399 +0,0 @@ -mz_names mz sample_mean sample_median sample_sd sample_sem intensity_sum number_peaks -mz_100 100 0 0 0 NA 0 0 -mz_100.0200020002 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-r df2187f9013b -r 91f0f5922011 test-data/out8.html --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/out8.html Thu Jul 04 13:36:52 2024 +0000 @@ -0,0 +1,4 @@ +imzML file: +total 256 +-rw-r--r-- 1 maren maren 248824 Jun 18 14:22 ibd +-rw-r--r-- 1 maren maren 12071 Jun 18 14:22 imzml diff -r df2187f9013b -r 91f0f5922011 test-data/out8.ibd Binary file test-data/out8.ibd has changed diff -r df2187f9013b -r 91f0f5922011 test-data/out8.imzml --- a/test-data/out8.imzml Wed Apr 19 22:47:48 2023 +0000 +++ b/test-data/out8.imzml Thu Jul 04 13:36:52 2024 +0000 @@ -9,8 +9,8 @@ - - + + @@ -42,16 +42,12 @@ - + - - - - diff -r df2187f9013b -r 91f0f5922011 test-data/pixel_out4.tabular --- a/test-data/pixel_out4.tabular Wed Apr 19 22:47:48 2023 +0000 +++ b/test-data/pixel_out4.tabular Thu Jul 04 13:36:52 2024 +0000 @@ -1,10 +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 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df2187f9013b -r 91f0f5922011 test-data/pixels_test2.tabular --- a/test-data/pixels_test2.tabular Wed Apr 19 22:47:48 2023 +0000 +++ b/test-data/pixels_test2.tabular Thu Jul 04 13:36:52 2024 +0000 @@ -1,25 +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 -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 -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 +pixel_name x y predicted_class annotated_class correct +xy_1_1 1 1 A A TRUE +xy_2_1 2 1 A A TRUE +xy_3_1 3 1 A A TRUE +xy_4_1 4 1 A A TRUE +xy_1_2 1 2 B B TRUE +xy_2_2 2 2 B B TRUE +xy_3_2 3 2 B B TRUE +xy_4_2 4 2 C B FALSE +xy_1_3 1 3 C C TRUE +xy_2_3 2 3 C C TRUE +xy_3_3 3 3 C C TRUE +xy_4_3 4 3 C C TRUE +xy_10_1 10 1 A A TRUE +xy_11_1 11 1 A A TRUE +xy_12_1 12 1 B A FALSE +xy_13_1 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test-data/toplabels_ssc.tabular --- a/test-data/toplabels_ssc.tabular Wed Apr 19 22:47:48 2023 +0000 +++ b/test-data/toplabels_ssc.tabular Thu Jul 04 13:36:52 2024 +0000 @@ -1,51 +1,51 @@ -mz r k s classes centers tstatistics p.values adj.p.values -328.916687011719 1 3 2 2 99.8858636414327 1.70552696059604 0.18663997985398 1 -287.833343505859 1 3 2 2 7.93884077274423 0.892316549633065 0.437965610367674 1 -255.41667175293 1 3 2 2 26.7994657596825 0.631134212003395 0.572759961955499 1 -345.166687011719 1 3 2 1 21.0950943140054 0.576828686839774 0.59496246236433 1 -345.75 1 3 2 1 0.000773752341530878 0.482319170719424 0.654784520667766 1 -329 1 3 2 2 74.8624360093532 0.475284801312334 0.667045276242305 1 -304.583343505859 1 3 2 1 5.04842009181125 0.450156816961743 0.675916423005788 1 -220.083343505859 1 3 2 2 10.2419118378809 0.420529464581692 0.702404905639997 1 -344.5 1 3 2 2 8.15512536650391 0.363646985142304 0.740237670889389 1 -344.583343505859 1 3 2 2 5.4215950014828 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