metID: Metabolite identification based on MS1 and MS2 spectra

Documented in get_identification_table trans_to_new_style

##------------------------------------------------------------------------------
#' @title Get identification table from a metIdentifyClass object
#' @description Get identification table from a metIdentifyClass object.
#' \lifecycle{maturing}
#' @author Xiaotao Shen
#' \email{shenxt1990@@163.com}
#' @param ... One or multiple metIdentifyClass objects.
#' @param candidate.num The number of candidates.
#' @param type The type of identification table.
#' @return A identification table (data.frame).
#' @export
#' @importFrom tibble as_tibble
#' @importFrom magrittr %>%
#' @importFrom dplyr select mutate everything lag filter
#' @seealso The example and demo data of this function can be found
#' https://jaspershen.github.io/metID/articles/metID.html
#' @examples
#' data("annotate_result", package = "metID")
#' annotation_table <-
#' get_identification_table(annotate_result, candidate.num = 3, type = "old")
#' annotation_table
#' annotation_table <-
#' get_identification_table(annotate_result, candidate.num = 3, type = "new")
#' annotation_table

# load("example/result_all")
# 
# get_identification_table(result_all[[3]],
#                         candidate.num = 3,
#                         type = "old")

get_identification_table = function(...,
                                    candidate.num = 3,
                                    type = c("old", "new")) {
  options(warn = -1)
  candidate.num <- round(candidate.num)
  if (candidate.num <= 0) {
    candidate.num <- 1
  }
  
  object <- list(...)
  
  ###if object is a one list or not
  if (length(object) == 1 & class(object[[1]]) == "list") {
    object = object[[1]]
  }
  
  if (any(unique(unlist(lapply(object, class))) != "metIdentifyClass")) {
    stop("Only for metIdentifyClass\n")
  }
  
  type <- match.arg(type)
  
  ##if object number is 1
  if (length(object) == 1) {
    object <- object[[1]]
    database <- object@database
    
    identification.result <- object@identification.result
    
    if (is.null(identification.result[[1]])) {
      return(NULL)
    }
    
    if (nrow(object@match.result) == 0) {
      cat(crayon::yellow("The object is identified without MS2 spectra.\n"))
      return(
        getIdentificationTable2(
          object = object,
          candidate.num = candidate.num,
          type = type,
          silence.deprecated = TRUE
        )
      )
    }
    
    ##add database information
    identification.result <-
      lapply(identification.result, function(x) {
        if (nrow(x) > candidate.num) {
          x <- x[1:candidate.num, , drop = FALSE]
        }
        data.frame(x,
                   "Database" = object@database,
                   stringsAsFactors = FALSE)
      })
    
    peak.table <- object@ms1.data
    match.result <- object@match.result
    
    if (type == "old") {
      identification.table <-
        as.data.frame(matrix(nrow = nrow(peak.table), ncol = 3))
      colnames(identification.table) <-
        c("MS2.spectra.name",
          "Candidate.number",
          "Identification")
      identification.table[match.result[, 1], 1] <-
        object@ms1.info$name[match.result[, 2]]
      item <- colnames(identification.result[[1]])
      identification.result <-
        lapply(identification.result, function(x) {
          paste(apply(x, 1, function(y) {
            paste(paste(item, as.character(y), sep = ":"), collapse = ";")
          }), collapse = "{}")
        })
      
      identification.table$Identification[match(names(identification.result),
                                                identification.table$MS2.spectra.name)] <-
        unlist(identification.result)
      
      identification.table$Candidate.number <-
        sapply(identification.table$Identification, function(x) {
          if (is.na(x))
            return(0)
          return(length(stringr::str_split(
            string = x, pattern = "\\{\\}"
          )[[1]]))
        })
      identification.table <-
        data.frame(peak.table, identification.table, stringsAsFactors = FALSE)
    } else {
      identification.table <-
        vector(mode = "list", length = nrow(peak.table))
      names(identification.table)[match.result[, 1]] <-
        object@ms1.info$name[match.result[, 2]]
      identification.table[match(names(identification.result),
                                 names(identification.table))] <-
        identification.result
      peak.table <- apply(peak.table, 1, list)
      peak.table <- lapply(peak.table, unlist)
      
      identification.table <-
        mapply(
          FUN = function(x, y) {
            if (all(is.na(y))) {
              temp <-
                as.data.frame(matrix(c(x, rep(NA, 14)), nrow = 1), stringsAsFactors = FALSE)
              colnames(temp) <-
                c(
                  names(x),
                  c(
                    "Compound.name",
                    "CAS.ID",
                    "HMDB.ID",
                    "KEGG.ID",
                    "Lab.ID",
                    "Adduct",
                    "mz.error",
                    "mz.match.score",
                    "RT.error",
                    "RT.match.score",
                    "CE",
                    "SS",
                    "Total.score",
                    "Database"
                  )
                )
              list(temp)
            } else{
              temp <-
                as.data.frame(matrix(rep(x, nrow(y)), nrow = nrow(y), byrow = TRUE),
                              stringsAsFactors = FALSE)
              if (nrow(temp) > 1) {
                temp[2:nrow(temp), 2:ncol(temp)] <- ""
              }
              colnames(temp) <- names(x)
              temp <-
                data.frame(temp, y, stringsAsFactors = FALSE)
              list(temp)
            }
          },
          x = peak.table,
          y = identification.table
        )
      
      identification.table <-
        as.data.frame(do.call(rbind, identification.table))
      
      identification.table$mz <-
        identification.table$mz %>%
        stringr::str_trim(side = 'both') %>%
        as.numeric()
      
      identification.table$rt <-
        identification.table$rt %>%
        stringr::str_trim(side = 'both') %>%
        as.numeric()
      
      identification.table$mz.error <-
        identification.table$mz.error %>%
        stringr::str_trim(side = 'both') %>%
        as.numeric()
      
      identification.table$mz.match.score <-
        identification.table$mz.match.score %>%
        stringr::str_trim(side = 'both') %>%
        as.numeric()
      
      identification.table$RT.error <-
        identification.table$RT.error %>%
        stringr::str_trim(side = 'both') %>%
        as.numeric()
      
      identification.table$RT.match.score <-
        identification.table$RT.match.score %>%
        stringr::str_trim(side = 'both') %>%
        as.numeric()
      
      identification.table$SS <-
        identification.table$SS %>%
        stringr::str_trim(side = 'both') %>%
        as.numeric()
      
      identification.table$Total.score <-
        identification.table$Total.score %>%
        stringr::str_trim(side = 'both') %>%
        as.numeric()
      
      ###add Candidate.number
      Candidate.number = purrr::map2(
        .x = object@identification.result,
        .y = names(object@identification.result),
        .f = function(x, y) {
          data.frame(MS2.spectra.name = y,
                     Candidate.number = nrow(x),
                     stringsAsFactors = FALSE)
        }
      ) %>% 
        do.call(rbind, .) %>% 
        as.data.frame()
      Candidate.number = 
      Candidate.number %>% 
        dplyr::left_join(object@match.result[,c("MS1.peak.name", "MS2.spectra.name")],
                         by = "MS2.spectra.name") %>% 
        dplyr::select(MS1.peak.name, dplyr::everything())
      
      identification.table = 
      identification.table %>%
        dplyr::left_join(Candidate.number, 
                         by = c("name" = "MS1.peak.name")) %>% 
        dplyr::select(colnames(object@ms1.data), MS2.spectra.name, 
                      Candidate.number, dplyr::everything())
      
      identification.table$MS2.spectra.name[which(is.na(identification.table$Compound.name))] <- NA
      identification.table$Candidate.number[which(is.na(identification.table$Compound.name))] <- NA
      
    }
    rownames(identification.table) <- NULL
    return(tibble::as_tibble(identification.table))
  } else{
    len <- lapply(object, function(x) {
      nrow(x@match.result)
    }) %>% unlist()
    
    if (any(len == 0)) {
      warning(
        crayon::yellow(
          "Some objects are identified without MS2 spectra.\nPlease make sure that you want to compare them together.\n"
        )
      )
    }
    
    ###if object number is not 1
    peak.table <- object[[1]]@ms1.data
    database.name <-
      unlist(lapply(object, function(x)
        x@database))
    
    identification.result <-
      lapply(object, function(x) {
        if (nrow(x@match.result) != 0) {
          iden.result <- x@identification.result
          iden.result <- mapply(function(x, y) {
            if (nrow(x) > candidate.num) {
              x <- x[1:candidate.num, , drop = FALSE]
            }
            x <- data.frame(x,
                            "MS2.spectra.name" = y,
                            stringsAsFactors = FALSE)
            list(x)
          },
          x = iden.result,
          y = names(iden.result))
          match.result <- x@match.result
          # names(iden.result) <-
          #   match.result$MS1.peak.name[match(names(iden.result), match.result$MS2.spectra.name)]
          iden.result <-
            do.call(rbind, iden.result)
          Peak.name <-
            match.result$MS1.peak.name[match(iden.result$MS2.spectra.name,
                                             match.result$MS2.spectra.name)]
          iden.result <-
            data.frame(Peak.name, iden.result, stringsAsFactors = FALSE)
          rownames(iden.result) <- NULL
          return(iden.result)
        } else{
          iden.result <- x@identification.result
          iden.result <- mapply(function(x, y) {
            if (nrow(x) > candidate.num) {
              x <- x[1:candidate.num, , drop = FALSE]
            }
            x <- data.frame(x,
                            "MS2.spectra.name" = y,
                            stringsAsFactors = FALSE)
            list(x)
          },
          x = iden.result,
          y = names(iden.result))
        }
        iden.result <-
          do.call(rbind, iden.result)
        
        iden.result <-
          iden.result %>%
          dplyr::mutate(Peak.name = MS2.spectra.name, MS2.spectra.name = NA) %>%
          dplyr::select(Peak.name, dplyr::everything())
        
      })
    
    identification.result <- mapply(
      function(x, y, z) {
        list(data.frame(
          x,
          "Database" = y,
          "Dataset.index" = z,
          stringsAsFactors = FALSE
        ))
      },
      x = identification.result,
      y = database.name,
      z = 1:length(identification.result)
    )
    
    identification.result <-
      do.call(rbind, identification.result)
    identification.result <-
      as.data.frame(identification.result)
    
    identification.result <-
      plyr::dlply(
        .data = identification.result,
        .variables = plyr::.(Peak.name),
        .fun = function(x) {
          x <- x[order(x$SS, decreasing = TRUE), , drop = FALSE]
          if (nrow(x) > candidate.num) {
            x <- x[1:candidate.num, , drop = FALSE]
          }
          x
        }
      )
    
    # if(type == "old"){
    identification.table <-
      as.data.frame(matrix(nrow = nrow(peak.table), ncol = 3))
    colnames(identification.table) <-
      c("MS2.spectra.name",
        "Candidate.number",
        "Identification")
    # identification.table[match.result[,1],1] <- object@ms1.info$name[match.result[,2]]
    item <- colnames(identification.result[[1]])[-1]
    identification.result <-
      lapply(identification.result, function(x) {
        paste(apply(x[, -1], 1, function(y) {
          paste(paste(item, as.character(y), sep = ":"), collapse = ";")
        }), collapse = "{}")
      })
    
    identification.table$Identification[match(names(identification.result), peak.table$name)] <-
      unlist(identification.result)
    
    identification.table$Candidate.number <-
      sapply(identification.table$Identification, function(x) {
        if (is.na(x))
          return(0)
        return(length(stringr::str_split(
          string = x, pattern = "\\{\\}"
        )[[1]]))
      })
    
    identification.table$MS2.spectra.name <-
      unlist(lapply(identification.table$Identification, function(x) {
        if (is.na(x))
          return(NA)
        temp.name <-
          stringr::str_extract_all(string = x, pattern = "MS2.spectra.name:mz[0-9\\.\\-\\_]{1,30}rt[0-9\\.\\-\\_]{1,30}")[[1]]
        temp.name <-
          stringr::str_replace_all(string = temp.name,
                                   pattern = "MS2.spectra.name:",
                                   replacement = "")
        paste(temp.name, collapse = ";")
      }))
    
    identification.table <-
      data.frame(peak.table, identification.table, stringsAsFactors = FALSE)
    if (type == "new") {
      identification.table <-
        trans_to_new_style(identification.table = identification.table)
      identification.table$mz <-
        identification.table$mz %>%
        stringr::str_trim(side = 'both') %>%
        as.numeric()
      
      identification.table$rt <-
        identification.table$rt %>%
        stringr::str_trim(side = 'both') %>%
        as.numeric()
      
      identification.table$mz.error <-
        identification.table$mz.error %>%
        stringr::str_trim(side = 'both') %>%
        as.numeric()
      
      identification.table$mz.match.score <-
        identification.table$mz.match.score %>%
        stringr::str_trim(side = 'both') %>%
        as.numeric()
      
      identification.table$RT.error <-
        identification.table$RT.error %>%
        stringr::str_trim(side = 'both') %>%
        as.numeric()
      
      identification.table$RT.match.score <-
        identification.table$RT.match.score %>%
        stringr::str_trim(side = 'both') %>%
        as.numeric()
      
      identification.table$SS <-
        identification.table$SS %>%
        stringr::str_trim(side = 'both') %>%
        as.numeric()
      
      identification.table$Total.score <-
        identification.table$Total.score %>%
        stringr::str_trim(side = 'both') %>%
        as.numeric()
    }
    return(tibble::as_tibble(identification.table))
  }
}

##------------------------------------------------------------------------------
#' @title Transform old style identification table to new style
#' @description Transform old style identification table to new style.
#' \lifecycle{maturing}
#' @author Xiaotao Shen
#' \email{shenxt1990@@163.com}
#' @param identification.table Identification table from get_identification_table.
#' @return A identification table (data.frame).
#' @export
#' @seealso The example and demo data of this function can be found
#' https://jaspershen.github.io/metID/articles/metID.html
#' @examples
#' data("annotate_result", package = "metID")
#' annotation_table <-
#' get_identification_table(annotate_result, candidate.num = 3, type = "old")
#' annotation_table <- trans_to_new_style(annotation_table)

trans_to_new_style = function(identification.table){
  if (all(colnames(identification.table) != "Identification")) {
    return(identification.table)
  } else{
    identification <- identification.table$Identification
    identification <-
      pbapply::pblapply(identification, function(x) {
        if (is.na(x)) {
          return(
            data.frame(
              "Compound.name" = NA,
              "CAS.ID" = NA,
              "HMDB.ID" = NA,
              "KEGG.ID" = NA,
              "Lab.ID" = NA,
              "Adduct" = NA,
              "mz.error" = NA,
              "mz.match.score" = NA,
              "RT.error" = NA,
              "RT.match.score" = NA,
              "CE" = NA,
              "SS" = NA,
              "Total.score" = NA,
              "Database" = NA,
              stringsAsFactors = FALSE
            )
          )
        } else{
          x <- stringr::str_split(string = x, pattern = "\\{\\}")[[1]][1]
          Compound.name <-
            stringr::str_split(string = x,
                               pattern = "\\;CAS\\.ID",
                               n = 2)[[1]][1]
          # require(magrittr)
          Compound.name <- Compound.name %>%
            stringr::str_replace(string = .,
                                 pattern = "Compound.name\\:",
                                 replacement = "")
          
          x <-
            stringr::str_split(string = x, pattern = ";")[[1]]
          
          x <-
            sapply(c(
              "CAS.ID\\:",
              "HMDB.ID\\:",
              "KEGG.ID\\:",
              "Lab.ID\\:",
              "Adduct\\:",
              "mz.error\\:",
              "mz.match.score\\:",
              "RT.error\\:",
              "RT.match.score\\:",
              "CE\\:",
              "SS\\:",
              "Total.score\\:",
              "Database\\:"
            ), function(y) {
              y <- grep(y, x, value = TRUE) %>%
                stringr::str_replace(
                  string = .,
                  pattern = paste(y, "\\:", sep = ""),
                  replacement = ""
                )
              if (length(y) == 0) {
                return(NA)
              }
              y
              
            })
          x <- stringr::str_replace(
            string = x,
            pattern = c(
              "CAS.ID\\:",
              "HMDB.ID\\:",
              "KEGG.ID\\:",
              "Lab.ID\\:",
              "Adduct\\:",
              "mz.error\\:",
              "mz.match.score\\:",
              "RT.error\\:",
              "RT.match.score\\:",
              "CE\\:",
              "SS\\:",
              "Total.score\\:",
              "Database\\:"
            ),
            replacement = ""
          )
          x <-
            matrix(c(Compound.name, x),
                   nrow = 1,
                   byrow = TRUE)
          colnames(x) <-
            c(
              "Compound.name",
              "CAS.ID",
              "HMDB.ID",
              "KEGG.ID",
              "Lab.ID",
              "Adduct",
              "mz.error",
              "mz.match.score",
              "RT.error",
              "RT.match.score",
              "CE",
              "SS",
              "Total.score",
              "Database"
            )
          return(as.data.frame(x, stringsAsFactors = FALSE))
        }
      })
    
    identification <- do.call(rbind, identification)
    identification.table <-
      tibble::as_tibble(identification.table)
    identification.table <-
      dplyr::select(.data = identification.table, -(Identification))
    identification.table <-
      cbind(identification.table, identification)
    
    invisible(tibble::as_tibble(identification.table))
    # identification1 <- dplyr::bind_rows(identification)
  }
}