params <- list(css = "css/rmdformats.css") ## ----include = FALSE---------------------------------------------------------- knitr::opts_chunk$set( collapse = TRUE, comment = "#>", fig.align = 'center' ) ## ----echo = FALSE, out.width = "100%", fig.cap = "Fig 1: Cl~int~ experimental set up", fig.topcaption = TRUE, fig.align = "center"---- knitr::include_graphics("img/clint_diagram.png") ## ----setup, message = FALSE, warning = FALSE---------------------------------- # Primary package library(invitroTKstats) # Data manipulation package library(dplyr) # Table formatting package library(flextable) ## ----Load example data-------------------------------------------------------- # Load example clint data data("Clint-example") ## ----echo = FALSE, warning = FALSE-------------------------------------------- head(clint_L0, n = 3) %>% flextable() %>% bg(bg = "#DDDDDD", part = "header") %>% autofit() %>% set_table_properties( opts_html = list( scroll = list( ) ) ) %>% set_caption(caption = "Table 1: Level 0 data", align_with_table = FALSE) %>% fontsize(size = 10, part = "all") %>% theme_vanilla() ## ----required cols, echo = FALSE---------------------------------------------- # Create table of required parameters for Level 1 req_cols = data.frame(matrix(nrow = 31, ncol = 5)) vars <- c("Argument", "Default", "Required in L0?", "Corresp. single-entry Argument", "Descr.") colnames(req_cols) <- vars # Argument names arguments <- c("FILENAME", "data.in", "sample.col", "date.col", "compound.col", "dtxsid.col", "lab.compound.col", "type.col", "density.col", "cal.col", "dilution.col", "time.col", "istd.col", "istd.name.col", "istd.conc.col", "test.conc.col", "test.nominal.conc.col", "area.col", "biological.replicates.col", "technical.replicates.col", "analysis.method.col", "analysis.instrument.col", "analysis.parameters.col", "note.col", "level0.file.col", "level0.sheet.col", "output.res", "save.bad.types", "sig.figs", "INPUT.DIR", "OUTPUT.DIR") req_cols[,"Argument"] <- arguments # Default arguments defaults <- c("MYDATA", NA, "Lab.Sample.Name", "Date", "Compound.Name", "DTXSID", "Lab.Compound.Name", "Sample.Type", "Hep.Density", "Cal", "Dilution.Factor", "Time", "ISTD.Area", "ISTD.Name", "ISTD.Conc", "Test.Compound.Conc", "Test.Target.Conc", "Area", "Biological.Replicates", "Technical.Replicates", "Analysis.Method", "Analysis.Instrument", "Analysis.Parameters", "Note", "Level0.File", "Level0.Sheet", "FALSE", "FALSE", 5, NA, NA) req_cols[,"Default"] <- defaults # Argument required in L0? req_cols <- req_cols %>% mutate("Required in L0?" = case_when( Argument %in% c("sample.col","compound.col", "dtxsid.col", "lab.compound.col", "type.col", "istd.col", "area.col") ~ "Y", Argument %in% c("FILENAME", "data.in", "output.res", "save.bad.types", "sig.figs", "INPUT.DIR", "OUTPUT.DIR") ~ "N/A", .default = "N" )) # Corresponding single-entry Argument req_cols <- req_cols %>% mutate("Corresp. single-entry Argument" = ifelse(.data[[vars[[3]]]] == "N" & .data[[vars[[1]]]] != "note.col", gsub(".col","",Argument), NA)) # Brief description description <- c("Output and input filename", "Level 0 data frame", "Lab sample name", "Lab measurement date", "Formal test compound name", "EPA's DSSTox Structure ID", "Lab test compound name (abbr.)", "Sample type (Blank/Cvst/Inactive/CC)", "Hepatocyte density in the in vitro incubation", "MS calibration", "Number of times sample was diluted", "Time since chemical was introduced", "Internal standard peak area", "Internal standard name", "Internal standard concentration", "Standard test chemical concentration", "Initial chemical concentration", "Target analyte peak area", "Replicates with the same analyte", "Repeated measurements from one sample", "Analytical chemistry analysis method", "Analytical chemistry analysis instrument", "Analytical chemistry analysis parameters", "Additional notes", "Raw data filename", "Raw data sheet name", "Export results (TSV)?", "Export bad data (TSV)?", "Number of significant figures", "Input directory of Level 0 file", "Export directory to save Level 1 files" ) req_cols[,"Descr."] <- description ## ----echo = FALSE, warning = FALSE-------------------------------------------- req_cols %>% flextable() %>% bg(bg = "#DDDDDD", part = "header") %>% autofit() %>% set_table_properties( opts_html = list( scroll = list( height = 200 ) ) ) %>% set_caption(caption = "Table 2: Level 1 'format_clint' function arguments", align_with_table = FALSE) %>% fontsize(size = 10, part = "all") %>% theme_vanilla() ## ----L1 processing------------------------------------------------------------ clint_L1_curated <- format_clint(FILENAME = "Clint_vignette", data.in = clint_L0, # columns present in L0 data sample.col = "Sample", compound.col = "Compound", lab.compound.col = "Lab.Compound.ID", type.col = "Type", istd.col = "ISTD.Peak.Area", area.col = "Peak.Area", note.col = "Sample Text", test.conc.col = "Compound.Conc", analysis.parameters.col = "Analysis.Params", # columns not present in L0 data density = 0.5, test.nominal.conc = 1, analysis.instrument = "Unknown", analysis.method = "LCMS", istd.conc = 0.01, cal = 1, biological.replicates = 1, # don't export output TSV file output.res = FALSE ) ## ----echo = FALSE------------------------------------------------------------- clint_L0 %>% filter(Type == "QC") %>% head(n = 5) %>% flextable() %>% bg(bg = "#DDDDDD", part = "header") %>% autofit() %>% set_table_properties( opts_html = list( scroll = list( height = 200 ) ) ) %>% set_caption(caption = "Table 3: Subset of removed samples", align_with_table = FALSE) %>% fontsize(size = 10, part = "all") %>% theme_vanilla() ## ----eval = FALSE------------------------------------------------------------- # # All the samples of an inappropriate sample type # excluded <- clint_L0 %>% # filter(!Type %in% c("Blank", "Cvst", "Inactive", "CC")) # # # Exclude based on Sample and DTXSID # X <- c(excluded$Sample) # names(X) <- paste(excluded$Sample, excluded$DTXSID, sep = "+") # Y <- c(excluded$DTXSID) # # # Find samples in L1 data frame with matching sample name (X) and DTXSID (Y) # matches <- as.data.frame(t(mapply(function(X,Y) # {subset(clint_L1_curated, Lab.Sample.Name == X & DTXSID == Y)}, # X, Y, USE.NAMES = T))) # # matches # # # Check that no matches were returned for each sample in `excluded` # check <- rep(1,nrow(matches)) # names(check) <- rownames(matches) # for (name in rownames(matches)) { # # If no matches were found, each element of check should evaluate to 0 # check[name] <- sum(sapply(c(1:ncol(matches)), # function(X) {length(matches[1,X][[1]])})) # } # # # Verify that each sample in `excluded` had no matches # check # # # If no matches, should evaluate to 0 # sum(check) ## ----echo = FALSE, warning = FALSE-------------------------------------------- clint_L1_curated %>% head(n = 3) %>% flextable() %>% bg(bg = "#DDDDDD", part = "header") %>% autofit() %>% set_table_properties( opts_html = list( scroll = list( ) ) ) %>% set_caption(caption = "Table 4: Level 1 data", align_with_table = FALSE) %>% fontsize(size = 10, part = "all") %>% theme_vanilla() ## ----L2 processing exclusion-------------------------------------------------- # Use verification data from loaded in `clint_L2` data frame exclusion <- clint_L2 %>% filter(Verified %in% c("Wrong Mix", "Unknown Conc.")) %>% mutate("Variables" = "Lab.Sample.Name|DTXSID") %>% mutate("Values" = paste(Lab.Sample.Name, DTXSID, sep = "|")) %>% mutate("Message" = Verified) %>% select(Variables, Values, Message) ## ----echo = FALSE, warning = FALSE-------------------------------------------- exclusion %>% flextable() %>% bg(bg = "#DDDDDD", part = "header") %>% autofit() %>% set_table_properties( opts_html = list( scroll = list( height = 200 ) ) ) %>% set_caption(caption = "Table 5: Exclusion data frame", align_with_table = FALSE) %>% fontsize(size = 10, part = "all") %>% theme_vanilla() ## ----L2 processing------------------------------------------------------------ clint_L2_curated <- sample_verification(FILENAME = "Clint_vignette", data.in = clint_L1_curated, assay = "Clint", exclusion.info = exclusion, # don't export output TSV file output.res = FALSE) ## ----echo = FALSE, warning = FALSE-------------------------------------------- df1 <- head(clint_L2_curated, n = 1) df2 <- head(filter(clint_L2_curated, Verified == "Wrong Mix"), n = 1) df3 <- head(filter(clint_L2_curated, Verified == "Unknown Conc."), n = 1) temp <- rbind(df1, df2) temp <- rbind(temp, df3) ## ----echo = FALSE, warning = FALSE-------------------------------------------- temp %>% flextable() %>% bg(bg = "#DDDDDD", part = "header") %>% autofit() %>% set_table_properties( opts_html = list( scroll = list( ) ) ) %>% set_caption(caption = "Table 6: Level 2 data", align_with_table = FALSE) %>% fontsize(size = 10, part = "all") %>% theme_vanilla() ## ----L3 processing------------------------------------------------------------ clint_L3_curated <- calc_clint_point(FILENAME = "Clint_vignette", data.in = clint_L2_curated, # don't export output TSV file output.res = FALSE) ## ----echo = FALSE------------------------------------------------------------- clint_L3_curated %>% flextable() %>% bg(bg = "#DDDDDD", part = "header") %>% autofit() %>% set_table_properties( opts_html = list( scroll = list( ) ) ) %>% set_caption(caption = "Table 7: Level 3 data", align_with_table = FALSE) %>% fontsize(size = 10, part = "all") %>% theme_vanilla() ## ----L4 Processing, message= FALSE, eval = FALSE------------------------------ # clint_L4_curated <- calc_clint(FILENAME = "Clint_vignette", # data.in = clint_L2_curated, # JAGS.PATH = runjags::findjags() # ) ## ----echo = FALSE------------------------------------------------------------- clint_L4_curated <- clint_L4 ## ----echo = FALSE------------------------------------------------------------- clint_L4_curated %>% flextable() %>% bg(bg = "#DDDDDD", part = "header") %>% autofit() %>% set_table_properties( opts_html = list( scroll = list( ) ) ) %>% set_caption(caption = "Table 8: Level 4 data", align_with_table = FALSE) %>% fontsize(size = 10, part = "all") %>% theme_vanilla()