Read list of files with inconsistent delimiter/fixed width - r

Question

I am trying to find a more efficient way to import a list of data files with a kind of awkward structure. The files are generated by a software program that looks like it was intended to be printed and viewed rather than exported and used. The file contains a list of "Compounds" and then some associated data. Following a line reading "Compound X: XXXX", there are a lines of tab delimited data. Within each file the number of rows for each compound remains constant, but the number of rows may change with different files.
Here is some example data:
#Generate two data files to be imported
cat("Quantify Compound Summary Report\n",
"\nPrinted Mon March 28 14:54:39 2022\n",
"\nCompound 1: One\n",
"\tName\tID\tResult",
"\n1\tA1234\tQC\t25.2",
"\n2\tA4567\tQC\t26.8\n",
"\nCompound 2: Two\n",
"\tName\tID\tResult",
"\n1\tA1234\tQC\t51.1",
"\n2\tA4567\tQC\t48.6\n",
file = "test1.txt")
cat("Quantify Compound Summary Report\n",
"\nPrinted Mon March 28 14:54:39 2022\n",
"\nCompound 1: One\n",
"\tName\tID\tResult",
"\n1\tC1234\tQC\t25.2",
"\n2\tC4567\tQC\t26.8",
"\n3\tC8910\tQC\t25.4\n",
"\nCompound 2: Two\n",
"\tName\tID\tResult",
"\n1\tC1234\tQC\t51.1",
"\n2\tC4567\tQC\t48.6",
"\n3\tC8910\tQC\t45.6\n",
file = "test2.txt")
What I want in the end is a list of data frames, one for each "Compound", containing all rows of data associated with each compound. To get there, I have a fairly convoluted approach of smashed together functions which give me what I want but in a very unruly fashion.
library(tidyverse)
## Step 1: ID list of data files
data.files <- list.files(path = ".",
pattern = ".txt",
full.names = TRUE)
## Step 2: Read in the data files
data.list.raw <- lapply(data.files, read_lines, skip = 4)
## Step 3: Identify the "compounds" in the data file output
Hdr.dat <- lapply(data.list.raw, function(x) grepl("Compound", x)) # Scan the file and find the different compounds within it (this can be applied to any Waters output)
grp.dat <- Map(function(x, y) {x[y][cumsum(y)]}, data.list.raw, Hdr.dat)
## Step 4: Unpack the tab delimited parts of the export file, then generate a list of dataframes within a list of imported files
Read <- function(x) read.table(text = x, sep = "\t", fill = TRUE, stringsAsFactors = FALSE)
raw.dat <- Map(function(x,y) {Map(Read, split(x, y))}, data.list.raw, grp.dat)
## Step 5: Curate the list of compounds - remove "Compound X: "
cmpd.list <- lapply(raw.dat, function(x) trimws(substring(names(x), 13)))
## Step 6: Rename the headers for the dataframes, remove the blank rows and recentre
NameCols <- function(z) lapply(names(z), function(i){
x <- z[[ i ]]
colnames(x) <- x[2,]
x[c(-1,-2),]
})
data.list <- Map(function(x,y){setNames(NameCols(x), y)}, raw.dat, cmpd.list)
## Step 7: rbind the data based on the compound
cmpd_names <- unique(unlist(sapply(data.list, names)))
result <- list()
j <- for (n in cmpd_names) {
result[[n]] <- map(data.list, n)
}
list.merged <- map(result, dplyr::bind_rows)
list.merged <- lapply(list.merged, function(x) x %>% filter(Name != ""))
The challenge here is script efficiency as far as time (I can import hundreds or thousands of data files with hundreds of lines of data, which can take quite a while) as well as general "cleanliness", which is why I included tidyverse as a tag here. I also want this to be highly generalizable, as the "Compounds" may change over time. If someone can come up with a clean and efficient way to do all of this I would be forever in your debt.

Answer 1

See one approach below. The whole pipeline might be intimidating at first glance. You can insert a head (or tail) call after each step (%>%) to display the current stage of data transformation. There's a bit of cleanup with regular expressions going on in the gsubs: modify as desired.
intermediate_result <-
data.frame(file_name = c('test1.txt','test2.txt')) %>%
rowwise %>%
## read file content into a raw string:
mutate(raw = read_file(file_name)) %>%
## separate raw file contents into rows
## using newline and carriage return as row delimiters:
separate_rows(raw, sep = '[\\n\\r]') %>%
## provide a compound column for later grouping
## by extracting the 'Compound' string from column raw
## or setting the compound column to NA otherwise:
mutate(compound = ifelse(grepl('^Compound',raw),
gsub('.*(Compound .*):.*','\\1', raw),
NA)
) %>%
## remove rows with empty raw text:
filter(raw != '') %>%
## filling missing compound values (NAs) with last non-NA compound string:
fill(compound, .direction = 'down') %>%
## keep only rows with tab-separated raw string
## indicating tabular data
filter(grepl('\\t',raw)) %>%
## insert a column header 'Index' because
## original format has four data columns but only three header cols:
mutate(raw = gsub(' *\\tName','Index\tName',raw))
Above steps result in a dataframe with a column 'raw' containing the cleaned-up data as string suited for conversion into tabular data (tab-delimited, linefeeds).
From there on, we can either proceed by keeping and householding the future single tables inside the parent table as a so-called list column (Variant A) or proceed with splitting column 'raw' and mapping it (Variant B, credits to #Dorton).
Variant A produces a column of dataframes inside the dataframe:
intermediate_result %>%
group_by(compound) %>%
## the nifty piece: you can store dataframes inside a dataframe:
mutate(
tables = list(read.table(text = raw, header = TRUE, sep = '\t' ))
)
Variant B produces a list of dataframes named with the corresponding compound:
intermediate_result %>%
split(f = as.factor(.$compound)) %>%
lapply(function(x) x %>%
separate(raw,
into = unlist(
str_split(x$raw[1], pattern = "\t"))
)
)