#' Set non-detects and unquantified values in residue series without replicates #' #' This function automates replacing unquantified values in residue time and #' depth series. For time series, the function performs part of the residue #' processing proposed in the FOCUS kinetics guidance for parent compounds #' and metabolites. For two-dimensional residue series over time and depth, #' it automates the proposal of Boesten et al (2015). #' #' @param res_raw Character vector of a residue time series, or matrix of #' residue values with rows representing depth profiles for a specific sampling #' time, and columns representing time series of residues at the same depth. #' Values below the limit of detection (lod) have to be coded as "nd", values #' between the limit of detection and the limit of quantification, if any, have #' to be coded as "nq". Samples not analysed have to be coded as "na". All #' values that are not "na", "nd" or "nq" have to be coercible to numeric #' @param lod Limit of detection (numeric) #' @param loq Limit of quantification(numeric). Must be specified if the FOCUS rule to #' stop after the first non-detection is to be applied #' @param time_zero_presence Do we assume that residues occur at time zero? #' This only affects samples from the first sampling time that have been #' reported as "nd" (not detected). #' @references Boesten, J. J. T. I., van der Linden, A. M. A., Beltman, W. H. #' J. and Pol, J. W. (2015). Leaching of plant protection products and their #' transformation products; Proposals for improving the assessment of leaching #' to groundwater in the Netherlands — Version 2. Alterra report 2630, Alterra #' Wageningen UR (University & Research centre) #' @references FOCUS (2014) Generic Guidance for Estimating Persistence and Degradation #' Kinetics from Environmental Fate Studies on Pesticides in EU Registration, Version 1.1, #' 18 December 2014, p. 251 #' @return A numeric vector, if a vector was supplied, or a numeric matrix otherwise #' @export #' @examples #' # FOCUS (2014) p. 75/76 and 131/132 #' parent_1 <- c(.12, .09, .05, .03, "nd", "nd", "nd", "nd", "nd", "nd") #' set_nd_nq(parent_1, 0.02) #' parent_2 <- c(.12, .09, .05, .03, "nd", "nd", .03, "nd", "nd", "nd") #' set_nd_nq(parent_2, 0.02) #' set_nd_nq_focus(parent_2, 0.02, loq = 0.05) #' parent_3 <- c(.12, .09, .05, .03, "nd", "nd", .06, "nd", "nd", "nd") #' set_nd_nq(parent_3, 0.02) #' set_nd_nq_focus(parent_3, 0.02, loq = 0.05) #' metabolite <- c("nd", "nd", "nd", 0.03, 0.06, 0.10, 0.11, 0.10, 0.09, 0.05, 0.03, "nd", "nd") #' set_nd_nq(metabolite, 0.02) #' set_nd_nq_focus(metabolite, 0.02, 0.05) #' # #' # Boesten et al. (2015), p. 57/58 #' table_8 <- matrix( #' c(10, 10, rep("nd", 4), #' 10, 10, rep("nq", 2), rep("nd", 2), #' 10, 10, 10, "nq", "nd", "nd", #' "nq", 10, "nq", rep("nd", 3), #' "nd", "nq", "nq", rep("nd", 3), #' rep("nd", 6), rep("nd", 6)), #' ncol = 6, byrow = TRUE) #' set_nd_nq(table_8, 0.5, 1.5, time_zero_presence = TRUE) #' table_10 <- matrix( #' c(10, 10, rep("nd", 4), #' 10, 10, rep("nd", 4), #' 10, 10, 10, rep("nd", 3), #' "nd", 10, rep("nd", 4), #' rep("nd", 18)), #' ncol = 6, byrow = TRUE) #' set_nd_nq(table_10, 0.5, time_zero_presence = TRUE) set_nd_nq <- function(res_raw, lod, loq = NA, time_zero_presence = FALSE) { if (!is.character(res_raw)) { stop("Please supply a vector or a matrix of character values") } if (is.vector(res_raw)) { was_vector <- TRUE res_raw <- as.matrix(res_raw) } else { was_vector <- FALSE if (!is.matrix(res_raw)) { stop("Please supply a vector or a matrix of character values") } } nq <- 0.5 * (loq + lod) nda <- 0.5 * lod # not detected but adjacent to detection res_raw[res_raw == "nq"] <- nq if (!time_zero_presence) { for (j in 1:ncol(res_raw)) { if (res_raw[1, j] == "nd") res_raw[1, j] <- "na" } } res_raw[res_raw == "na"] <- NA not_nd_na <- function(value) !(grepl("nd", value) | is.na(value)) for (i in 1:nrow(res_raw)) { for (j in 1:ncol(res_raw)) { if (!is.na(res_raw[i, j]) && res_raw[i, j] == "nd") { if (i > 1) { # check earlier sample in same layer if (not_nd_na(res_raw[i - 1, j])) res_raw[i, j] <- "nda" } if (i < nrow(res_raw)) { # check later sample if (not_nd_na(res_raw[i + 1, j])) res_raw[i, j] <- "nda" } if (j > 1) { # check above sample at the same time if (not_nd_na(res_raw[i, j - 1])) res_raw[i, j] <- "nda" } if (j < ncol(res_raw)) { # check sample below at the same time if (not_nd_na(res_raw[i, j + 1])) res_raw[i, j] <- "nda" } } } } res_raw[res_raw == "nda"] <- nda res_raw[res_raw == "nd"] <- NA result <- as.numeric(res_raw) dim(result) <- dim(res_raw) dimnames(result) <- dimnames(res_raw) if (was_vector) result <- as.vector(result) return(result) } #' @describeIn set_nd_nq Set non-detects in residue time series according to FOCUS rules #' @param set_first_sample_nd Should the first sample be set to "first_sample_nd_value" #' in case it is a non-detection? #' @param first_sample_nd_value Value to be used for the first sample if it is a non-detection #' @param ignore_below_loq_after_first_nd Should we ignore values below the LOQ after the first #' non-detection that occurs after the quantified values? #' @export set_nd_nq_focus <- function(res_raw, lod, loq = NA, set_first_sample_nd = TRUE, first_sample_nd_value = 0, ignore_below_loq_after_first_nd = TRUE) { if (!is.vector(res_raw)) stop("FOCUS rules are only specified for one-dimensional time series") if (ignore_below_loq_after_first_nd & is.na(loq)) { stop("You need to specify an LOQ") } n <- length(res_raw) if (ignore_below_loq_after_first_nd) { for (i in 3:n) { if (!res_raw[i - 2] %in% c("na", "nd")) { if (res_raw[i - 1] == "nd") { res_remaining <- res_raw[i:n] res_remaining_unquantified <- ifelse(res_remaining == "na", TRUE, ifelse(res_remaining == "nd", TRUE, ifelse(res_remaining == "nq", TRUE, ifelse(suppressWarnings(as.numeric(res_remaining)) < loq, TRUE, FALSE)))) res_remaining_numeric <- suppressWarnings(as.numeric(res_remaining)) res_remaining_below_loq <- ifelse(res_remaining == "nq", TRUE, ifelse(!is.na(res_remaining_numeric) & res_remaining_numeric < loq, TRUE, FALSE)) if (all(res_remaining_unquantified)) { res_raw[i:n] <- ifelse(res_remaining_below_loq, "nd", res_remaining) } } } } } result <- set_nd_nq(res_raw, lod = lod, loq = loq) if (set_first_sample_nd) { if (res_raw[1] == "nd") result[1] <- first_sample_nd_value } return(result) }