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index 100% rename from 230313_cmQTL_val_1_2_sam_dat_GC.csv rename to runs/GC-MS normalization/cmQTL_val_1_2_sam_dat_GC.csv diff --git a/workflows/GC_MS_normalization/210927_primary_normalization_with_split.R b/workflows/GC_MS_normalization/210927_primary_normalization_with_split.R index af50f96e935f7ed89e1ae21d3b6ec4092f679923..fb2c78b6c017b8983876102ce48a6cb21cdeff94 100644 --- a/workflows/GC_MS_normalization/210927_primary_normalization_with_split.R +++ b/workflows/GC_MS_normalization/210927_primary_normalization_with_split.R @@ -157,14 +157,6 @@ area <- area %>% left_join(met_dat) %>% mutate(area = as.numeric(area)) -#unique qc names tidier -#arrange run_num gc and create daily_num or supply daily_num - stop() - - - -setwd(out_dir) - # PCA to justify filtering ------------------------------------------------ features_pca <- area %>% @@ -211,9 +203,8 @@ pca_plot %>% ylab(str_c("PC2 ", "(", exp_var$PC2[[2]]*100, "%)")) + xlab(str_c("PC1 ", "(", exp_var$PC1[[2]]*100, "%)")) -ggsave(str_c(str_replace_all(Sys.Date(),"^.{2}|-",""), - "cmQTL_val1_treatment_loess_outlier_exp1_PCA.jpg", - sep = "_"), +ggsave(here(out, + "cmQTL_val1_treatment_loess_outlier_exp1_PCA.jpg"), width = 183, height = 100, units = "mm", @@ -259,9 +250,9 @@ pca_plot %>% ylab(str_c("PC2 ", "(", exp_var$PC2[[2]]*100, "%)")) + xlab(str_c("PC1 ", "(", exp_var$PC1[[2]]*100, "%)")) -ggsave(str_c(str_replace_all(Sys.Date(),"^.{2}|-",""), - "cmQTL_val1_treatment_loess_outlier_exp2_imp_PCA.jpg", - sep = "_"), +ggsave(here(out, + "cmQTL_val1_treatment_loess_outlier_exp2_imp_PCA.jpg" + ), width = 183, height = 100, units = "mm", @@ -319,14 +310,14 @@ features_filtered <- area_long %>% # Internal standard check ------------------------------------------------- features_filtered %>% - filter(str_detect(Compound_Name, "ribitol")) %>% + filter(str_detect(component, "ribitol")) %>% mutate(xint = if_else(daily_num == 4, run_num_GC-3.5, max(run_num_GC)), is_miss = as_factor(if_else(is.na(area), T, F))) %>% - filter(class!="blank") %>% + filter(class!="blank sample") %>% ggplot(aes(x=run_num_GC, y = log2(imp))) + geom_point(aes(color = class, shape = is_miss)) + geom_vline(aes(xintercept = xint)) + - facet_grid(rows = vars(Compound_Name)) + facet_grid(rows = vars(component)) # Internal Standard Normalization ----------------------------------------- @@ -494,9 +485,9 @@ features_all %>% theme(axis.text.x = element_text(angle = 45, hjust = 1)) + ylim(c(-2,2)) -ggsave(str_c(str_replace_all(Sys.Date(),"^.{2}|-",""), - "cmQTL_val1_2_GC_met_rla_plot.jpg", - sep = "_")) +ggsave(here(out, + "cmQTL_val1_2_GC_met_rla_plot.jpg" + )) features_all %>% #filter(!is.na(taxa)) %>% @@ -514,9 +505,9 @@ features_all %>% theme(axis.text.x = element_text(angle = 45, hjust = 1)) + ylim(c(-1,1)) -ggsave(str_c(str_replace_all(Sys.Date(),"^.{2}|-",""), - "cmQTL_val1_2_samples_rla_plot.jpg", - sep = "_")) +ggsave(here(out, + "cmQTL_val1_2_samples_rla_plot.jpg" + )) # RSD estimation ---------------------------------------------------------- @@ -603,9 +594,9 @@ pca_plot %>% ylab(str_c("PC2 ", "(", exp_var$PC2[[2]]*100, "%)")) + xlab(str_c("PC1 ", "(", exp_var$PC1[[2]]*100, "%)")) -ggsave(str_c(str_replace_all(Sys.Date(),"^.{2}|-",""), - "cmQTL_val1_tissue_lin_PCA.jpg", - sep = "_"), +ggsave(here(out, + "cmQTL_val1_tissue_lin_PCA.jpg" + ), width = 183, height = 100, units = "mm", @@ -619,9 +610,9 @@ pca_plot %>% ylab(str_c("PC2 ", "(", exp_var$PC2[[2]]*100, "%)")) + xlab(str_c("PC1 ", "(", exp_var$PC1[[2]]*100, "%)")) -ggsave(str_c(str_replace_all(Sys.Date(),"^.{2}|-",""), - "cmQTL_val1_treatment_PCA.jpg", - sep = "_"), +ggsave(here(out, + "cmQTL_val1_treatment_PCA.jpg" + ), width = 183, height = 100, units = "mm", @@ -665,9 +656,9 @@ pca_plot %>% ylab(str_c("PC2 ", "(", exp_var$PC2[[2]]*100, "%)")) + xlab(str_c("PC1 ", "(", exp_var$PC1[[2]]*100, "%)")) -ggsave(str_c(str_replace_all(Sys.Date(),"^.{2}|-",""), - "cmQTL_val1_tissue_loess_PCA.jpg", - sep = "_"), +ggsave(here(out, + "cmQTL_val1_tissue_loess_PCA.jpg" + ), width = 183, height = 100, units = "mm", @@ -681,9 +672,9 @@ pca_plot %>% ylab(str_c("PC2 ", "(", exp_var$PC2[[2]]*100, "%)")) + xlab(str_c("PC1 ", "(", exp_var$PC1[[2]]*100, "%)")) -ggsave(str_c(str_replace_all(Sys.Date(),"^.{2}|-",""), - "cmQTL_val1_treatment_loess_PCA.jpg", - sep = "_"), +ggsave(here(out, + "cmQTL_val1_treatment_loess_PCA.jpg" + ), width = 183, height = 100, units = "mm", @@ -745,9 +736,9 @@ pca_plot %>% ylab(str_c("PC2 ", "(", exp_var$PC2[[2]]*100, "%)")) + xlab(str_c("PC1 ", "(", exp_var$PC1[[2]]*100, "%)")) -ggsave(str_c(str_replace_all(Sys.Date(),"^.{2}|-",""), - "cmQTL_val1_treatment_loess_outlier_exp2_loess_norm_PCA.jpg", - sep = "_"), +ggsave(here(out, + "cmQTL_val1_treatment_loess_outlier_exp2_loess_norm_PCA.jpg" + ), width = 183, height = 100, units = "mm", @@ -795,9 +786,9 @@ for(tiss in seq_along(tissues)){ ylab(str_c("PC2 ", "(", exp_var$PC2[[2]]*100, "%)")) + xlab(str_c("PC1 ", "(", exp_var$PC1[[2]]*100, "%)")) - ggsave(str_c(str_replace_all(Sys.Date(),"^.{2}|-",""), - "cmQTL_val1", tissues[[tiss]], "treatment_loess_PCA.jpg", - sep = "_"), + ggsave(here(out, + "cmQTL_val1", tissues[[tiss]], "treatment_loess_PCA.jpg" + ), width = 183, height = 100, units = "mm", @@ -847,9 +838,9 @@ pca_plot %>% ylab(str_c("PC2 ", "(", exp_var$PC2[[2]]*100, "%)")) + xlab(str_c("PC1 ", "(", exp_var$PC1[[2]]*100, "%)")) -ggsave(str_c(str_replace_all(Sys.Date(),"^.{2}|-",""), - "cmQTL_val1_tissue_imp_PCA.jpg", - sep = "_"), +ggsave(here(out, + "cmQTL_val1_tissue_imp_PCA.jpg" + ), width = 183, height = 100, units = "mm", @@ -867,9 +858,9 @@ pca_plot %>% ylab(str_c("PC2 ", "(", exp_var$PC2[[2]]*100, "%)")) + xlab(str_c("PC1 ", "(", exp_var$PC1[[2]]*100, "%)")) -ggsave(str_c(str_replace_all(Sys.Date(),"^.{2}|-",""), - "cmQTL_val1_batch_imp_PCA.jpg", - sep = "_"), +ggsave(here(out, + "cmQTL_val1_batch_imp_PCA.jpg" + ), width = 183, height = 100, units = "mm", @@ -888,9 +879,9 @@ pca_plot %>% ylab(str_c("PC2 ", "(", exp_var$PC2[[2]]*100, "%)")) + xlab(str_c("PC1 ", "(", exp_var$PC1[[2]]*100, "%)")) -ggsave(str_c(str_replace_all(Sys.Date(),"^.{2}|-",""), - "cmQTL_val1_class_imp_PCA.jpg", - sep = "_"), +ggsave(here(out, + "cmQTL_val1_class_imp_PCA.jpg" + ), width = 183, height = 100, units = "mm", @@ -937,9 +928,9 @@ pca_plot %>% ylab(str_c("PC2 ", "(", exp_var$PC2[[2]]*100, "%)")) + xlab(str_c("PC1 ", "(", exp_var$PC1[[2]]*100, "%)")) -ggsave(str_c(str_replace_all(Sys.Date(),"^.{2}|-",""), - "cmQTL_val2_class_isnorm_PCA.jpg", - sep = "_"), +ggsave(here(out, + "cmQTL_val2_class_isnorm_PCA.jpg" + ), width = 183, height = 100, units = "mm", @@ -975,7 +966,7 @@ for (meta in seq_along(plotmets)) { } -pdf(file = str_c(str_replace_all(Sys.Date(),"^.{2}|-",""),"_loess_fit.pdf")) +pdf(file = here(out,"_loess_fit.pdf")) for (meta in seq_along(plotmets)) { @@ -1001,7 +992,7 @@ for (meta in seq_along(plotmets)) { } -pdf(file = str_c(str_replace_all(Sys.Date(),"^.{2}|-",""),"_loess_norm_fw_log.pdf")) +pdf(file = here(out,"_loess_norm_fw_log.pdf")) for (meta in seq_along(plotmets)) { @@ -1027,7 +1018,7 @@ for (meta in seq_along(plotmets)) { } -pdf(file = str_c(str_replace_all(Sys.Date(),"^.{2}|-",""),"_loess_norm_no_scale.pdf"), +pdf(file = here(out,"_loess_norm_no_scale.pdf"), height = 3.5) @@ -1053,7 +1044,7 @@ for (meta in seq_along(plotmets)) { } -pdf(file = str_c(str_replace_all(Sys.Date(),"^.{2}|-",""),"_linnorm.pdf")) +pdf(file = here(out,"_linnorm.pdf")) for (meta in seq_along(plotmets)) { print(plot_out[[meta]]) @@ -1093,24 +1084,24 @@ features_out <- features_all %>% write_csv(features_out, - str_c(str_replace_all(Sys.Date(),"^.{2}|-",""), - "cmQTL_val_1_2_feat_dat_GC.csv", - sep = "_")) + here(out, + "cmQTL_val_1_2_feat_dat_GC.csv" + )) write_csv(met_dat, - str_c(str_replace_all(Sys.Date(),"^.{2}|-",""), - "cmQTL_val_1_2_met_dat_GC.csv", - sep = "_")) + here(out, + "cmQTL_val_1_2_met_dat_GC.csv" + )) write_csv(sam_dat, - str_c(str_replace_all(Sys.Date(),"^.{2}|-",""), - "cmQTL_val_1_2_sam_dat_GC.csv", - sep = "_")) + here(out, + "cmQTL_val_1_2_sam_dat_GC.csv" + )) write_csv(missingness, - str_c(str_replace_all(Sys.Date(),"^.{2}|-",""), - "cmQTL_val_1_2_miss_GC.csv", - sep = "_")) + here(out, + "cmQTL_val_1_2_miss_GC.csv" + )) # Log used code ------------------------------------------------------------