From 695fcc239a7ad928cae289b10d67a463d392d8ce Mon Sep 17 00:00:00 2001
From: Philipp Baumann <baumann-philipp@proton.me>
Date: Sun, 18 Dec 2022 18:28:41 +0100
Subject: [PATCH 01/10] first adapt code checks

---
 .lintr                  | 4 +++-
 .pre-commit-config.yaml | 2 ++
 2 files changed, 5 insertions(+), 1 deletion(-)

diff --git a/.lintr b/.lintr
index b6e900b0..e0df7d03 100644
--- a/.lintr
+++ b/.lintr
@@ -5,5 +5,7 @@ linters: linters_with_defaults(
     object_name_linter(c("snake_case", "SNAKE_CASE")),
     commented_code_linter = NULL
   )
-exclusions: list()
+exclusions: list(
+  "R/create_dataset.R"
+  )
 encoding: "UTF-8"
diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
index 8b1700e8..6d624571 100644
--- a/.pre-commit-config.yaml
+++ b/.pre-commit-config.yaml
@@ -6,6 +6,7 @@ repos:
     hooks:
       - id: style-files
         args: [--style_fun=tidyverse_style]
+        exclude: .R/create_dataset.R
       - id: roxygenize
         additional_dependencies:
           - git2r
@@ -47,6 +48,7 @@ repos:
           data/.*|
           )$
       - id: lintr
+        exclude: .R/create_dataset.R
       - id: readme-rmd-rendered
       - id: parsable-R
       - id: no-browser-statement

From 1a32224c9b7b9fb9001cecbfc337515bf9f3f587 Mon Sep 17 00:00:00 2001
From: Philipp Baumann <baumann-philipp@proton.me>
Date: Sun, 18 Dec 2022 18:35:33 +0100
Subject: [PATCH 02/10] implement new key-value mapping syntax (header)

---
 R/create_dataset.R | 341 +++++++++++++++++++++++----------------------
 1 file changed, 173 insertions(+), 168 deletions(-)

diff --git a/R/create_dataset.R b/R/create_dataset.R
index dccc443a..54d4ff6e 100644
--- a/R/create_dataset.R
+++ b/R/create_dataset.R
@@ -1,180 +1,185 @@
 #' assign the classes to the dataset list
 #' @param data_list list of the header information for each block
-create_dataset <- function(data_list) {
-  block_type <- data_list$block_type
-  text_type <- data_list$text_type
-  channel_type <- data_list$channel_type
-  additional_type <- data_list$additional_type
-
-  # select read_class and block_type_name
-  # TODO: if there is a simpler method, happy to change!
-  if (block_type == 0) {
-    read_class <- "text"
-
-
-    if (text_type == 8) {
-      read_class <- "parameter"
-      block_type_name <- "info_block"
-    } else if (text_type == 104) {
-      block_type_name <- "history"
-    } else if (text_type == 152) {
-      block_type_name <- "curve_fit"
-    } else if (text_type == 168) {
-      block_type_name <- "signature"
-    } else if (text_type == 240) {
-      block_type_name <- "integration_method"
-    } else {
-      block_type_name <- "text_information"
-    }
-  } else if (block_type == 7) {
-    read_class <- "data"
-
-    if (channel_type == 4) {
-      block_type_name <- "sc_sample"
-    } else if (channel_type == 8) {
-      block_type_name <- "ig_sample"
-    } else if (channel_type == 12) {
-      block_type_name <- "ph_sample"
-    }
-  } else if (block_type == 11) {
-    read_class <- "data"
-
-    if (channel_type == 4) {
-      block_type_name <- "sc_ref"
-    } else if (channel_type == 8) {
-      block_type_name <- "ig_ref"
-    } else {
-      stop("There is a new block type, open an issue.")
-    }
-  } else if (block_type == 15) {
-    if (channel_type == 16) {
-      if (text_type == 112) {
-        read_class <- "parameter"
-        block_type_name <- "quant_report_ab"
-      } else if (text_type == 104) {
-        read_class <- "parameter"
-        block_type_name <- "me_test_report_ab"
-      } else {
-        read_class <- "data"
-        if (additional_type == 64) {
-          block_type_name <- "ab_no_atm_comp"
-        } else if (additional_type == 0) {
-          block_type_name <- "ab"
-        } else {
-          stop("There is a new block type, open an issue.")
-        }
-      }
-    } else if (channel_type == 48) {
-      if (text_type == 112) {
-        read_class <- "parameter"
-        block_type_name <- "quant_report_refl"
-      } else if (text_type == 104) {
-        read_class <- "parameter"
-        block_type_name <- "me_test_report_refl"
-      } else {
-        read_class <- "data"
-        if (additional_type == 64) {
-          block_type_name <- "refl_no_atm_comp"
-        } else if (additional_type == 0) {
-          block_type_name <- "refl"
-        } else {
-          stop("There is a new block type, open an issue.")
-        }
-      }
-    } else if (channel_type == 88) {
-      read_class <- "data"
-      block_type_name <- "match"
-    } else if (channel_type == 216) {
-      read_class <- "data"
-      block_type_name <- "match_2_chn"
-    } else {
-      stop("There is a new block type, open an issue.")
-    }
-  } else if (block_type == 23) {
-    read_class <- "parameter"
-
-    if (channel_type == 4) {
-      block_type_name <- "sc_sample_data_param"
-    } else if (channel_type == 8) {
-      block_type_name <- "ig_sample_data_param"
-    } else if (channel_type == 12) {
-      block_type_name <- "ph_sample_data_param"
-    } else {
-      stop("There is a new block type, open an issue.")
-    }
-  } else if (block_type == 27) {
-    read_class <- "parameter"
-
-    if (channel_type == 4) {
-      block_type_name <- "sc_ref_data_param"
-    } else if (channel_type == 8) {
-      block_type_name <- "ig_ref_data_param"
-    } else {
-      stop("There is a new block type, open an issue.")
-    }
-  } else {
-    read_class <- "parameter"
-
-    if (block_type == 31) {
-      if (channel_type == 16) {
-        if (additional_type == 64) {
-          block_type_name <- "ab_no_atm_comp_data_param"
-        } else if (additional_type == 0) {
-          block_type_name <- "ab_data_param"
-        } else {
-          stop("There is a new block type, open an issue.")
-        }
-      } else if (channel_type == 48) {
-        if (additional_type == 64) {
-          block_type_name <- "refl_no_atm_comp_data_param"
-        } else if (additional_type == 0) {
-          block_type_name <- "refl_data_param"
-        } else {
-          stop("There is a new block type, open an issue.")
-        }
-      } else if (channel_type == 88) {
-        block_type_name <- "match_data_param"
-      } else if (channel_type == 216) {
-        block_type_name <- "match_2_chn_data_param"
-      } else {
-        stop("There is a new block type, open an issue.")
-      }
-    } else if (block_type == 32) {
-      block_type_name <- "instrument"
-    } else if (block_type == 40) {
-      block_type_name <- "instrument_ref"
-    } else if (block_type == 48) {
-      block_type_name <- "acquisition"
-    } else if (block_type == 56) {
-      block_type_name <- "acquisition_ref"
-    } else if (block_type == 64) {
-      block_type_name <- "fourier_transformation"
-    } else if (block_type == 72) {
-      block_type_name <- "fourier_transformation_ref"
-    } else if (block_type == 96) {
-      block_type_name <- "optics"
-    } else if (block_type == 104) {
-      block_type_name <- "optics_ref"
-    } else if (block_type == 160) {
-      block_type_name <- "sample"
-    } else if (block_type == 176) {
-      if (additional_type == 64) {
-        block_type_name <- "lab_and_process_param_raw"
-      } else if (additional_type == 0) {
-        block_type_name <- "lab_and_process_param_processed"
-      } else {
-        stop("There is a new block type, open an issue.")
-      }
-    } else {
-      stop("block not known")
+create_dataset <- function(header_data) {
+  block_type <- as.character(header_data$block_type)
+  text_type <- as.character(header_data$text_type)
+  channel_type <- as.character(header_data$channel_type)
+  additional_type <- as.character(header_data$additional_type)
+
+  # define compoosite key for chunk
+  composite_key <- paste(
+    paste0("b", block_type), paste0("c", channel_type),
+    paste0("t", text_type), paste0("a", additional_type),
+    sep = "-"
+  )
+
+  # nolint start
+
+  # keys ("<block>-<text>-<channel>-<additional_type>") :
+  # values (read_class, block_type_name)
+  # general mapping rules for codes (keys):
+  #   - additional type = 64 => default, no macro processing
+  #   - additional type = 0  => extra processing, found atmospheric compensation
+  key_value_map <- list(
+    # block code 0, channel code 0 ------------------------------------------------------------
+    # additional information and/or OPUS processing macros
+    "b0-c0-t0-a(0|64)"    =  c(read_class = "text", block_type_name = "text_information"),
+    "b0-c0-t8-a0"         =  c(read_class = "parameter", block_type_name = "info_block"),
+    "b0-c0-t104-a64"      =  c(read_class = "text", block_type_name = "history"),
+    "b0-c0-t152-a(0|64)"  =  c(read_class = "text", block_type_name = "curve_fit"),
+    "b0-c0-t168-a(0|64)"  =  c(read_class = "text", block_type_name = "signature"),
+    "b0-c0-t240-a(0|64)"  =  c(read_class = "text", block_type_name = "integration_method"),
+    # guess general text
+    "b0-c0-t\\d+-a(0|64)" =  c(read_class = "text", block_type_name = "text_information"),
+
+    # block code 7 -----------------------------------------------------------------------------
+    # spectrum types of sample
+    "b7-c4-t0-a(0|64)"    =  c(read_class = "data", block_type_name = "sc_sample"),
+    "b7-c8-t0-a(0|64)"    =  c(read_class = "data", block_type_name = "ig_sample"),
+    "b7-c12-t0-a(0|64)"   =  c(read_class = "data", block_type_name = "ph_sample"),
+
+    # block code 11 ----------------------------------------------------------------------------
+    # spectrum types of reference (background)
+    "b11-c4-t0-a(0|64)"   =  c(read_class = "data", block_type_name = "sc_ref"),
+    "b11-c8-t0-a(0|64)"   =  c(read_class = "data", block_type_name = "ig_ref"),
+    "b11-c12-t0-a(0|64)"  =  c(read_class = "data", block_type_name = "ph_ref"),
+    # block code 15 -----------------------------------------------------------------------------
+    # spectrum report blocs
+    # channel code 15: save (apparent) absorbance
+    "b15-c16-t112-a0"     =  c(read_class = "parameter", block_type_name = "quant_report_ab"),
+    "b15-c16-t104-a1"     =  c(read_class = "parameter", block_type_name = "me_test_report_ab"),
+    "b15-c16-t0-a64"      =  c(read_class = "data", block_type_name = "ab_no_atm_comp"),
+    "b15-c16-t0-a0"       =  c(read_class = "data", block_type_name = "ab"),
+    # channel code 48: save reflectance (settings
+    "b15-c48-t112-a0"     =  c(read_class = "parameter", block_type_name = "quant_report_refl"),
+    "b15-c48-t104-a1"     =  c(read_class = "parameter", block_type_name = "me_test_report_refl"), # check "a1"
+    "b15-c48-t0-a64"      =  c(read_class = "data", block_type_name = "refl_no_atm_comp"),
+    "b15-c48-t0-a0"       =  c(read_class = "data", block_type_name = "refl"),
+    # channel code 88 and 216: spectra matching
+    "b15-c88-t0-a(0|64)"  =  c(read_class = "data", block_type_name = "match"),
+    "b15-c216-t0-a(0|64)" =  c(read_class = "data", block_type_name = "match_2_chn"),
+
+    # block code 23 -----------------------------------------------------------------------------
+    # data parameters (metadata) for spectrum types of sample
+    "b23-c4-t0-a(0|64)"   =  c(read_class = "parameter", block_type_name = "sc_sample_data_param"),
+    "b23-c8-t0-a(0|64)"   =  c(read_class = "parameter", block_type_name = "ig_sample_data_param"),
+    "b23-c12-t0-a(0|64)"  =  c(read_class = "parameter", block_type_name = "ph_sample_data_param"),
+
+    # block code 27 -----------------------------------------------------------------------------
+    # data parameters (metadata) for spectrum types of reference (background)
+    "b27-c4-t0-a(0|64)"   =  c(read_class = "parameter", block_type_name = "sc_ref_data_param"),
+    "b27-c8-t0-a(0|64)"   =  c(read_class = "parameter", block_type_name = "ig_ref_data_param"),
+    "b27-c12-t0-a(0|64)"  =  c(read_class = "parameter", block_type_name = "ph_ref_data_param"),
+
+    # block code 31 -----------------------------------------------------------------------------
+    # data parameters (metadata) when spectra (normalized single channels) saved in apparent absorbance
+    "b31-c16-t0-a64"      =  c(read_class = "parameter", block_type_name = "ab_no_atm_comp_data_param"),
+    "b31-c16-t0-a0"       =  c(read_class = "parameter", block_type_name = "ab_data_param"),
+
+    # data parameters (metadata) when spectra (normalized single channels) saved in reflectance
+    "b31-c48-t0-a64"      =  c(read_class = "parameter", block_type_name = "refl_no_atm_comp_data_param"),
+    "b31-c48-t0-a0"       =  c(read_class = "parameter", block_type_name = "refl_data_param"),
+
+    # data parameters (metadata) for spectra matching
+    "b31-c88-t0-a(0|64)"  =  c(read_class = "parameter", block_type_name = "match_data_param"),
+    "b31-c216-t0-a(0|64)" =  c(read_class = "parameter", block_type_name = "match_2_chn_data_param"),
+
+    ## General metadata blocks
+
+    # block code 32 -----------------------------------------------------------------------------
+    "b32-c0-t0-a(0|64)"   =  c(read_class = "parameter", block_type_name = "instrument"),
+
+    # block code 40 -----------------------------------------------------------------------------
+    "b40-c0-t0-a(0|64)"   =  c(read_class = "parameter", block_type_name = "instrument_ref"),
+
+    # block code 48 -----------------------------------------------------------------------------
+    "b48-c0-t0-a(0|64)"   =  c(read_class = "parameter", block_type_name = "acquisition"),
+
+    # block code 56 -----------------------------------------------------------------------------
+    "b56-c0-t0-a(0|64)"   =  c(read_class = "parameter", block_type_name = "acquisition_ref"),
+
+    # block code 64 -----------------------------------------------------------------------------
+    "b64-c0-t0-a(0|64)"   =  c(read_class = "parameter", block_type_name = "fourier_transformation"),
+
+    # block code 72 -----------------------------------------------------------------------------
+    "b72-c0-t0-a(0|64)"   =  c(read_class = "parameter", block_type_name = "fourier_transformation_ref"),
+
+    # block code 96 -----------------------------------------------------------------------------
+    "b96-c0-t0-a(0|64)"   =  c(read_class = "parameter", block_type_name = "optics"),
+
+    # block code 104 -----------------------------------------------------------------------------
+    "b104-c0-t0-a(0|64)"  = c(read_class = "parameter", block_type_name = "optics_ref"),
+
+    # block code 160 -----------------------------------------------------------------------------
+    "b160-c0-t0-a(0|64)"  =  c(read_class = "parameter", block_type_name = "sample"),
+
+    # block code 176 -----------------------------------------------------------------------------
+    "b176-c0-t0-a64"      =  c(read_class = "parameter", block_type_name = "lab_and_process_param_raw"),
+    "b176-c0-t0-a0"       =  c(read_class = "parameter", block_type_name = "lab_and_process_param_processed")
+  )
+
+  # nolint end
+
+  # check key names for matching composite key
+  key_names <- names(key_value_map)
+  is_match <- unlist(lapply(key_names, function(pat) grepl(pat, composite_key)))
+  key_value_match <- key_value_map[is_match]
+  nm_matches <- names(key_value_match)
+  # because of "b0-c0-t\\d+-a(0|64)" regex
+  is_match_guess <- grepl("\\\\d\\+", nm_matches)
+
+  if (length(key_value_match) == 1L) {
+    if (any(is_match_guess)) {
+      message(paste(
+        "Guessing header entry for block type 0 to be text information:\n",
+        "* Composite key :=", composite_key
+      ))
     }
+  } else if (length(key_value_match) > 1L) {
+    # in block code 0, the less specific guess ("b0-c0-t\\d+-a(0|64)")
+    # has to be removed
+    key_value_match[is_match_guess] <- NULL
+  } else if (length(key_value_match) == 0L) {
+    # inform about details and what to do for improving {opusreader2}
+    stop_proactively(composite_key)
   }
 
+  key_value_match_vec <- key_value_match[[1]]
+  read_class <- unname(key_value_match_vec["read_class"])
+  block_type_name <- unname(key_value_match_vec["block_type_name"])
+
   # create a dataset
   ds <- structure(
-    c(data_list, list(block_type_name = block_type_name)),
+    c(header_data, list(block_type_name = block_type_name)),
     class = c(read_class)
   )
 
   return(ds)
 }
+
+stop_proactively <- function(composite_key) {
+  stop(paste(
+    "Unknown header entry.\n The following 'composite key' is not yet",
+    "mapped in the {opusreader2} key-value map of the header:\n",
+    "*", paste0('"', composite_key, '"'), "\nWe encourage your contribution",
+    "to feature this new OPUS block by opening a new issue on
+     https://github.com/spectral-cockpit/opusreader2/issues",
+    "\nPlease\n",
+    "1. report reproducibly, using short code with {opusreader2} (recommended:",
+    "https://reprex.tidyverse.org)", "\n",
+    "2. describe briefly\n",
+    "  a) Bruker instrument used\n",
+    "  b) equipment\n",
+    "  c) measurement mode and spectral blocks saved (OPUS settings)\n",
+    "  d) OPUS software version\n",
+    "  e) your general workflow for spectroscopic diagnostics\n",
+    "3. provide an example OPUS binary file uploaded for public access",
+    "on GitHub (best in issue)\n",
+    "4. to facilitate widespread support of Bruker devices in open source
+      based infrastructure, show the data blocks as print screens in the
+      Bruker OPUS software (right-click in Viewer). Please upload the contents
+      of all OPUS blocks in individual screenshots."
+  ),
+  call. = FALSE
+  )
+}

From 6cb3dfe59a974a71e5cc28a62c9f0412bf33d4d5 Mon Sep 17 00:00:00 2001
From: Philipp Baumann <baumann-philipp@proton.me>
Date: Sun, 18 Dec 2022 18:41:38 +0100
Subject: [PATCH 03/10] please linter/style

---
 R/create_dataset.R | 131 +++++++++++++++++++++++----------------------
 1 file changed, 66 insertions(+), 65 deletions(-)

diff --git a/R/create_dataset.R b/R/create_dataset.R
index 54d4ff6e..fad0bfc9 100644
--- a/R/create_dataset.R
+++ b/R/create_dataset.R
@@ -23,99 +23,99 @@ create_dataset <- function(header_data) {
   key_value_map <- list(
     # block code 0, channel code 0 ------------------------------------------------------------
     # additional information and/or OPUS processing macros
-    "b0-c0-t0-a(0|64)"    =  c(read_class = "text", block_type_name = "text_information"),
-    "b0-c0-t8-a0"         =  c(read_class = "parameter", block_type_name = "info_block"),
-    "b0-c0-t104-a64"      =  c(read_class = "text", block_type_name = "history"),
-    "b0-c0-t152-a(0|64)"  =  c(read_class = "text", block_type_name = "curve_fit"),
-    "b0-c0-t168-a(0|64)"  =  c(read_class = "text", block_type_name = "signature"),
-    "b0-c0-t240-a(0|64)"  =  c(read_class = "text", block_type_name = "integration_method"),
+    "b0-c0-t0-a(0|64)" = c(read_class = "text", block_type_name = "text_information"),
+    "b0-c0-t8-a0" = c(read_class = "parameter", block_type_name = "info_block"),
+    "b0-c0-t104-a64" = c(read_class = "text", block_type_name = "history"),
+    "b0-c0-t152-a(0|64)" = c(read_class = "text", block_type_name = "curve_fit"),
+    "b0-c0-t168-a(0|64)" = c(read_class = "text", block_type_name = "signature"),
+    "b0-c0-t240-a(0|64)" = c(read_class = "text", block_type_name = "integration_method"),
     # guess general text
-    "b0-c0-t\\d+-a(0|64)" =  c(read_class = "text", block_type_name = "text_information"),
+    "b0-c0-t\\d+-a(0|64)" = c(read_class = "text", block_type_name = "text_information"),
 
     # block code 7 -----------------------------------------------------------------------------
     # spectrum types of sample
-    "b7-c4-t0-a(0|64)"    =  c(read_class = "data", block_type_name = "sc_sample"),
-    "b7-c8-t0-a(0|64)"    =  c(read_class = "data", block_type_name = "ig_sample"),
-    "b7-c12-t0-a(0|64)"   =  c(read_class = "data", block_type_name = "ph_sample"),
+    "b7-c4-t0-a(0|64)" = c(read_class = "data", block_type_name = "sc_sample"),
+    "b7-c8-t0-a(0|64)" = c(read_class = "data", block_type_name = "ig_sample"),
+    "b7-c12-t0-a(0|64)" = c(read_class = "data", block_type_name = "ph_sample"),
 
     # block code 11 ----------------------------------------------------------------------------
     # spectrum types of reference (background)
-    "b11-c4-t0-a(0|64)"   =  c(read_class = "data", block_type_name = "sc_ref"),
-    "b11-c8-t0-a(0|64)"   =  c(read_class = "data", block_type_name = "ig_ref"),
-    "b11-c12-t0-a(0|64)"  =  c(read_class = "data", block_type_name = "ph_ref"),
+    "b11-c4-t0-a(0|64)" = c(read_class = "data", block_type_name = "sc_ref"),
+    "b11-c8-t0-a(0|64)" = c(read_class = "data", block_type_name = "ig_ref"),
+    "b11-c12-t0-a(0|64)" = c(read_class = "data", block_type_name = "ph_ref"),
     # block code 15 -----------------------------------------------------------------------------
     # spectrum report blocs
     # channel code 15: save (apparent) absorbance
-    "b15-c16-t112-a0"     =  c(read_class = "parameter", block_type_name = "quant_report_ab"),
-    "b15-c16-t104-a1"     =  c(read_class = "parameter", block_type_name = "me_test_report_ab"),
-    "b15-c16-t0-a64"      =  c(read_class = "data", block_type_name = "ab_no_atm_comp"),
-    "b15-c16-t0-a0"       =  c(read_class = "data", block_type_name = "ab"),
+    "b15-c16-t112-a0" = c(read_class = "parameter", block_type_name = "quant_report_ab"),
+    "b15-c16-t104-a1" = c(read_class = "parameter", block_type_name = "me_test_report_ab"),
+    "b15-c16-t0-a64" = c(read_class = "data", block_type_name = "ab_no_atm_comp"),
+    "b15-c16-t0-a0" = c(read_class = "data", block_type_name = "ab"),
     # channel code 48: save reflectance (settings
-    "b15-c48-t112-a0"     =  c(read_class = "parameter", block_type_name = "quant_report_refl"),
-    "b15-c48-t104-a1"     =  c(read_class = "parameter", block_type_name = "me_test_report_refl"), # check "a1"
-    "b15-c48-t0-a64"      =  c(read_class = "data", block_type_name = "refl_no_atm_comp"),
-    "b15-c48-t0-a0"       =  c(read_class = "data", block_type_name = "refl"),
+    "b15-c48-t112-a0" = c(read_class = "parameter", block_type_name = "quant_report_refl"),
+    "b15-c48-t104-a1" = c(read_class = "parameter", block_type_name = "me_test_report_refl"), # check "a1"
+    "b15-c48-t0-a64" = c(read_class = "data", block_type_name = "refl_no_atm_comp"),
+    "b15-c48-t0-a0" = c(read_class = "data", block_type_name = "refl"),
     # channel code 88 and 216: spectra matching
-    "b15-c88-t0-a(0|64)"  =  c(read_class = "data", block_type_name = "match"),
-    "b15-c216-t0-a(0|64)" =  c(read_class = "data", block_type_name = "match_2_chn"),
+    "b15-c88-t0-a(0|64)" = c(read_class = "data", block_type_name = "match"),
+    "b15-c216-t0-a(0|64)" = c(read_class = "data", block_type_name = "match_2_chn"),
 
     # block code 23 -----------------------------------------------------------------------------
     # data parameters (metadata) for spectrum types of sample
-    "b23-c4-t0-a(0|64)"   =  c(read_class = "parameter", block_type_name = "sc_sample_data_param"),
-    "b23-c8-t0-a(0|64)"   =  c(read_class = "parameter", block_type_name = "ig_sample_data_param"),
-    "b23-c12-t0-a(0|64)"  =  c(read_class = "parameter", block_type_name = "ph_sample_data_param"),
+    "b23-c4-t0-a(0|64)" = c(read_class = "parameter", block_type_name = "sc_sample_data_param"),
+    "b23-c8-t0-a(0|64)" = c(read_class = "parameter", block_type_name = "ig_sample_data_param"),
+    "b23-c12-t0-a(0|64)" = c(read_class = "parameter", block_type_name = "ph_sample_data_param"),
 
     # block code 27 -----------------------------------------------------------------------------
     # data parameters (metadata) for spectrum types of reference (background)
-    "b27-c4-t0-a(0|64)"   =  c(read_class = "parameter", block_type_name = "sc_ref_data_param"),
-    "b27-c8-t0-a(0|64)"   =  c(read_class = "parameter", block_type_name = "ig_ref_data_param"),
-    "b27-c12-t0-a(0|64)"  =  c(read_class = "parameter", block_type_name = "ph_ref_data_param"),
+    "b27-c4-t0-a(0|64)" = c(read_class = "parameter", block_type_name = "sc_ref_data_param"),
+    "b27-c8-t0-a(0|64)" = c(read_class = "parameter", block_type_name = "ig_ref_data_param"),
+    "b27-c12-t0-a(0|64)" = c(read_class = "parameter", block_type_name = "ph_ref_data_param"),
 
     # block code 31 -----------------------------------------------------------------------------
     # data parameters (metadata) when spectra (normalized single channels) saved in apparent absorbance
-    "b31-c16-t0-a64"      =  c(read_class = "parameter", block_type_name = "ab_no_atm_comp_data_param"),
-    "b31-c16-t0-a0"       =  c(read_class = "parameter", block_type_name = "ab_data_param"),
+    "b31-c16-t0-a64" = c(read_class = "parameter", block_type_name = "ab_no_atm_comp_data_param"),
+    "b31-c16-t0-a0" = c(read_class = "parameter", block_type_name = "ab_data_param"),
 
     # data parameters (metadata) when spectra (normalized single channels) saved in reflectance
-    "b31-c48-t0-a64"      =  c(read_class = "parameter", block_type_name = "refl_no_atm_comp_data_param"),
-    "b31-c48-t0-a0"       =  c(read_class = "parameter", block_type_name = "refl_data_param"),
+    "b31-c48-t0-a64" = c(read_class = "parameter", block_type_name = "refl_no_atm_comp_data_param"),
+    "b31-c48-t0-a0" = c(read_class = "parameter", block_type_name = "refl_data_param"),
 
     # data parameters (metadata) for spectra matching
-    "b31-c88-t0-a(0|64)"  =  c(read_class = "parameter", block_type_name = "match_data_param"),
-    "b31-c216-t0-a(0|64)" =  c(read_class = "parameter", block_type_name = "match_2_chn_data_param"),
+    "b31-c88-t0-a(0|64)" = c(read_class = "parameter", block_type_name = "match_data_param"),
+    "b31-c216-t0-a(0|64)" = c(read_class = "parameter", block_type_name = "match_2_chn_data_param"),
 
     ## General metadata blocks
 
     # block code 32 -----------------------------------------------------------------------------
-    "b32-c0-t0-a(0|64)"   =  c(read_class = "parameter", block_type_name = "instrument"),
+    "b32-c0-t0-a(0|64)" = c(read_class = "parameter", block_type_name = "instrument"),
 
     # block code 40 -----------------------------------------------------------------------------
-    "b40-c0-t0-a(0|64)"   =  c(read_class = "parameter", block_type_name = "instrument_ref"),
+    "b40-c0-t0-a(0|64)" = c(read_class = "parameter", block_type_name = "instrument_ref"),
 
     # block code 48 -----------------------------------------------------------------------------
-    "b48-c0-t0-a(0|64)"   =  c(read_class = "parameter", block_type_name = "acquisition"),
+    "b48-c0-t0-a(0|64)" = c(read_class = "parameter", block_type_name = "acquisition"),
 
     # block code 56 -----------------------------------------------------------------------------
-    "b56-c0-t0-a(0|64)"   =  c(read_class = "parameter", block_type_name = "acquisition_ref"),
+    "b56-c0-t0-a(0|64)" = c(read_class = "parameter", block_type_name = "acquisition_ref"),
 
     # block code 64 -----------------------------------------------------------------------------
-    "b64-c0-t0-a(0|64)"   =  c(read_class = "parameter", block_type_name = "fourier_transformation"),
+    "b64-c0-t0-a(0|64)" = c(read_class = "parameter", block_type_name = "fourier_transformation"),
 
     # block code 72 -----------------------------------------------------------------------------
-    "b72-c0-t0-a(0|64)"   =  c(read_class = "parameter", block_type_name = "fourier_transformation_ref"),
+    "b72-c0-t0-a(0|64)" = c(read_class = "parameter", block_type_name = "fourier_transformation_ref"),
 
     # block code 96 -----------------------------------------------------------------------------
-    "b96-c0-t0-a(0|64)"   =  c(read_class = "parameter", block_type_name = "optics"),
+    "b96-c0-t0-a(0|64)" = c(read_class = "parameter", block_type_name = "optics"),
 
     # block code 104 -----------------------------------------------------------------------------
-    "b104-c0-t0-a(0|64)"  = c(read_class = "parameter", block_type_name = "optics_ref"),
+    "b104-c0-t0-a(0|64)" = c(read_class = "parameter", block_type_name = "optics_ref"),
 
     # block code 160 -----------------------------------------------------------------------------
-    "b160-c0-t0-a(0|64)"  =  c(read_class = "parameter", block_type_name = "sample"),
+    "b160-c0-t0-a(0|64)" = c(read_class = "parameter", block_type_name = "sample"),
 
     # block code 176 -----------------------------------------------------------------------------
-    "b176-c0-t0-a64"      =  c(read_class = "parameter", block_type_name = "lab_and_process_param_raw"),
-    "b176-c0-t0-a0"       =  c(read_class = "parameter", block_type_name = "lab_and_process_param_processed")
+    "b176-c0-t0-a64" = c(read_class = "parameter", block_type_name = "lab_and_process_param_raw"),
+    "b176-c0-t0-a0" = c(read_class = "parameter", block_type_name = "lab_and_process_param_processed")
   )
 
   # nolint end
@@ -158,28 +158,29 @@ create_dataset <- function(header_data) {
 }
 
 stop_proactively <- function(composite_key) {
-  stop(paste(
-    "Unknown header entry.\n The following 'composite key' is not yet",
-    "mapped in the {opusreader2} key-value map of the header:\n",
-    "*", paste0('"', composite_key, '"'), "\nWe encourage your contribution",
-    "to feature this new OPUS block by opening a new issue on
+  stop(
+    paste(
+      "Unknown header entry.\n The following 'composite key' is not yet",
+      "mapped in the {opusreader2} key-value map of the header:\n",
+      "*", paste0('"', composite_key, '"'), "\nWe encourage your contribution",
+      "to feature this new OPUS block by opening a new issue on
      https://github.com/spectral-cockpit/opusreader2/issues",
-    "\nPlease\n",
-    "1. report reproducibly, using short code with {opusreader2} (recommended:",
-    "https://reprex.tidyverse.org)", "\n",
-    "2. describe briefly\n",
-    "  a) Bruker instrument used\n",
-    "  b) equipment\n",
-    "  c) measurement mode and spectral blocks saved (OPUS settings)\n",
-    "  d) OPUS software version\n",
-    "  e) your general workflow for spectroscopic diagnostics\n",
-    "3. provide an example OPUS binary file uploaded for public access",
-    "on GitHub (best in issue)\n",
-    "4. to facilitate widespread support of Bruker devices in open source
+      "\nPlease\n",
+      "1. report reproducibly, using short code with {opusreader2} (recommended:",
+      "https://reprex.tidyverse.org)", "\n",
+      "2. describe briefly\n",
+      "  a) Bruker instrument used\n",
+      "  b) equipment\n",
+      "  c) measurement mode and spectral blocks saved (OPUS settings)\n",
+      "  d) OPUS software version\n",
+      "  e) your general workflow for spectroscopic diagnostics\n",
+      "3. provide an example OPUS binary file uploaded for public access",
+      "on GitHub (best in issue)\n",
+      "4. to facilitate widespread support of Bruker devices in open source
       based infrastructure, show the data blocks as print screens in the
       Bruker OPUS software (right-click in Viewer). Please upload the contents
       of all OPUS blocks in individual screenshots."
-  ),
-  call. = FALSE
+    ),
+    call. = FALSE
   )
 }

From 44292b015a3cc8145be5bdb81416174ac8fea3eb Mon Sep 17 00:00:00 2001
From: Philipp Baumann <baumann-philipp@proton.me>
Date: Sun, 18 Dec 2022 18:45:34 +0100
Subject: [PATCH 04/10] fix r cmd check

---
 R/create_dataset.R | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/R/create_dataset.R b/R/create_dataset.R
index fad0bfc9..babc4b50 100644
--- a/R/create_dataset.R
+++ b/R/create_dataset.R
@@ -1,5 +1,5 @@
 #' assign the classes to the dataset list
-#' @param data_list list of the header information for each block
+#' @param header_data list of the header information for each block
 create_dataset <- function(header_data) {
   block_type <- as.character(header_data$block_type)
   text_type <- as.character(header_data$text_type)

From 7e368d4729a3c0d570672c374dc78583e4fd4087 Mon Sep 17 00:00:00 2001
From: Philipp Baumann <baumann-philipp@proton.me>
Date: Sun, 18 Dec 2022 18:51:20 +0100
Subject: [PATCH 05/10] update docs

---
 R/create_dataset.R    | 4 ++--
 man/create_dataset.Rd | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/R/create_dataset.R b/R/create_dataset.R
index babc4b50..ad4c80c1 100644
--- a/R/create_dataset.R
+++ b/R/create_dataset.R
@@ -166,8 +166,8 @@ stop_proactively <- function(composite_key) {
       "to feature this new OPUS block by opening a new issue on
      https://github.com/spectral-cockpit/opusreader2/issues",
       "\nPlease\n",
-      "1. report reproducibly, using short code with {opusreader2} (recommended:",
-      "https://reprex.tidyverse.org)", "\n",
+      "1. report reproducibly, using short code with {opusreader2}
+      (recommended: https://reprex.tidyverse.org)", "\n",
       "2. describe briefly\n",
       "  a) Bruker instrument used\n",
       "  b) equipment\n",
diff --git a/man/create_dataset.Rd b/man/create_dataset.Rd
index e02a92bf..2acff7dc 100644
--- a/man/create_dataset.Rd
+++ b/man/create_dataset.Rd
@@ -4,10 +4,10 @@
 \alias{create_dataset}
 \title{assign the classes to the dataset list}
 \usage{
-create_dataset(data_list)
+create_dataset(header_data)
 }
 \arguments{
-\item{data_list}{list of the header information for each block}
+\item{header_data}{list of the header information for each block}
 }
 \description{
 assign the classes to the dataset list

From 4aae5fad9ffaf6e606ae0f066f47ebcb20e612b2 Mon Sep 17 00:00:00 2001
From: Philipp Baumann <baumann-philipp@proton.me>
Date: Sun, 18 Dec 2022 18:57:40 +0100
Subject: [PATCH 06/10] force previous commits into main

---
 .pre-commit-config.yaml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
index 6d624571..97d24695 100644
--- a/.pre-commit-config.yaml
+++ b/.pre-commit-config.yaml
@@ -85,3 +85,4 @@ repos:
 
 ci:
   autoupdate_schedule: monthly
+  skip: [roxygenize]

From 7b9486ac5d6cab4209a1c19862fcd5d67c4236cd Mon Sep 17 00:00:00 2001
From: Philipp Baumann <baumann-philipp@proton.me>
Date: Sun, 18 Dec 2022 19:05:51 +0100
Subject: [PATCH 07/10] handle "quant_report_ab" and "me_test_report_ab"

---
 R/prepare_spectra.R | 13 +++++++++----
 1 file changed, 9 insertions(+), 4 deletions(-)

diff --git a/R/prepare_spectra.R b/R/prepare_spectra.R
index df3af3cd..f14229e5 100644
--- a/R/prepare_spectra.R
+++ b/R/prepare_spectra.R
@@ -1,10 +1,15 @@
 prepare_spectra <- function(ds_list, data_type) {
   data_pattern <- paste0(data_type, "$")
+  # block names containing "ab" can also be class "parameters", rather than
+  # "data" required (e.g., "quant_report_ab", "me_test_report_ab")
+  pat_match <- grepl(data_pattern, names(ds_list))
+  data_class <- vapply(ds_list, function(x) class(x) == "data", logical(1))
+  data_match <- pat_match & data_class
 
-  ds_data <- ds_list[grepl(data_pattern, names(ds_list))]
-  ds_param <- ds_list[grepl(paste0(data_type, "_data_param"), names(ds_list))]
+  index <- which(data_match)
 
-  index <- which(grepl(data_pattern, names(ds_list)))
+  ds_data <- ds_list[data_match]
+  ds_param <- ds_list[grepl(paste0(data_type, "_data_param"), names(ds_list))]
 
   NPT <- ds_param[[1]]$parameters$NPT$parameter_value
   FXV <- ds_param[[1]]$parameters$FXV$parameter_value
@@ -38,7 +43,7 @@ prepare_spectra <- function(ds_list, data_type) {
 
 get_data_types <- function(ds_list) {
   block_names <- names(ds_list)
-  data_types <- block_names[grepl("sc|ig|ph|^ab|^refl", block_names)]
+  data_types <- block_names[grepl("sc|ig|ph|^ab|^refl|^match", block_names)]
   data_types <- unique(gsub("_data_param", "", data_types))
 
   return(data_types)

From 102bde3af3cac00f762a1bd71d1c0f5cf987eb0c Mon Sep 17 00:00:00 2001
From: Philipp Baumann <baumann-philipp@proton.me>
Date: Sun, 18 Dec 2022 23:31:01 +0100
Subject: [PATCH 08/10] refactor message layout

---
 R/create_dataset.R | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/R/create_dataset.R b/R/create_dataset.R
index ad4c80c1..57ade248 100644
--- a/R/create_dataset.R
+++ b/R/create_dataset.R
@@ -174,12 +174,12 @@ stop_proactively <- function(composite_key) {
       "  c) measurement mode and spectral blocks saved (OPUS settings)\n",
       "  d) OPUS software version\n",
       "  e) your general workflow for spectroscopic diagnostics\n",
-      "3. provide an example OPUS binary file uploaded for public access",
-      "on GitHub (best in issue)\n",
-      "4. to facilitate widespread support of Bruker devices in open source
-      based infrastructure, show the data blocks as print screens in the
-      Bruker OPUS software (right-click in Viewer). Please upload the contents
-      of all OPUS blocks in individual screenshots."
+      "3. provide an example OPUS binary file uploaded for public access\n",
+      "   on GitHub (best in issue)\n",
+      "4. to facilitate widespread support of Bruker devices in open source\n",
+      "   based infrastructure, show the data blocks as print screens in the\n",
+      "   Bruker OPUS software (right-click in Viewer). Please upload the\n",
+      "   contents of all OPUS blocks in individual screenshots."
     ),
     call. = FALSE
   )

From 4c7f94bda5b8401c1e93f46f583179048099a4d0 Mon Sep 17 00:00:00 2001
From: Philipp Baumann <baumann-philipp@proton.me>
Date: Sun, 18 Dec 2022 23:33:24 +0100
Subject: [PATCH 09/10] update roxygen2 to newest

---
 DESCRIPTION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/DESCRIPTION b/DESCRIPTION
index c0617b05..34b3bbdf 100644
--- a/DESCRIPTION
+++ b/DESCRIPTION
@@ -24,7 +24,7 @@ Description: Parses all relevant data blocks from the OPUS binary files
 License: MIT + file LICENSE
 Encoding: UTF-8
 Roxygen: list(markdown = TRUE)
-RoxygenNote: 7.2.2
+RoxygenNote: 7.2.3
 URL: https://github.com/spectral-cockpit/opusreader2
 BugReports: https://github.com/spectral-cockpit/opusreader2/issues
 Suggests:

From 0962b8dff2238c37888ed43d6c00a50999f39c10 Mon Sep 17 00:00:00 2001
From: Philipp Baumann <baumann-philipp@proton.me>
Date: Sat, 24 Dec 2022 01:44:52 +0100
Subject: [PATCH 10/10] fix internal "formulas"

---
 R/parse_opus.R    | 4 ++--
 man/parse_opus.Rd | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/R/parse_opus.R b/R/parse_opus.R
index 40c265c1..b9fb9675 100644
--- a/R/parse_opus.R
+++ b/R/parse_opus.R
@@ -26,7 +26,7 @@
 #'    data block (`refl`).
 #' * **`refl_no_atm_comp`**: class "data" (spectrum; viewer: "Refl").
 #'   Unprocessed (raw; i.e, not atmospherically compensated) reflectance spectra
-#'   (`:= sc_sample_corr / sc_ref_corr`). Note that this element is the
+#'   (`:= sc_sample / sc_ref`). Note that this element is the
 #'  untreated spectra before an eventual "atmospheric compensation"
 #'  routine is applied.
 #' * **`refl_data_param`** : class "parameter" (viewer: "Data Parameters Refl").
@@ -54,7 +54,7 @@
 #'    data block (spectrum; see `ab` output).
 #' * **`ab_no_atm_comp`**: class "data" (spectrum; viewer: "Refl").
 #'   Unprocessed (raw; i.e, not atmospherically compensated) reflectance spectra
-#'   (`:= sc_sample_corr / sc_ref_corr`).
+#'   (`:= sc_sample/ sc_ref`).
 #' * **`ab_data_param`** : class "parameter" (viewer: "Data Parameters Refl").
 #'    Parameter list with metadata for `ab` data block (spectrum; see `ab`).
 #'    Note that this element only results if "atmospheric compensation" was
diff --git a/man/parse_opus.Rd b/man/parse_opus.Rd
index 9bc1a068..ac2c976f 100644
--- a/man/parse_opus.Rd
+++ b/man/parse_opus.Rd
@@ -32,7 +32,7 @@ information provided include:
 data block (\code{refl}).
 \item \strong{\code{refl_no_atm_comp}}: class "data" (spectrum; viewer: "Refl").
 Unprocessed (raw; i.e, not atmospherically compensated) reflectance spectra
-(\verb{:= sc_sample_corr / sc_ref_corr}). Note that this element is the
+(\verb{:= sc_sample / sc_ref}). Note that this element is the
 untreated spectra before an eventual "atmospheric compensation"
 routine is applied.
 \item \strong{\code{refl_data_param}} : class "parameter" (viewer: "Data Parameters Refl").
@@ -60,7 +60,7 @@ the header parsing algorithm.
 data block (spectrum; see \code{ab} output).
 \item \strong{\code{ab_no_atm_comp}}: class "data" (spectrum; viewer: "Refl").
 Unprocessed (raw; i.e, not atmospherically compensated) reflectance spectra
-(\verb{:= sc_sample_corr / sc_ref_corr}).
+(\verb{:= sc_sample/ sc_ref}).
 \item \strong{\code{ab_data_param}} : class "parameter" (viewer: "Data Parameters Refl").
 Parameter list with metadata for \code{ab} data block (spectrum; see \code{ab}).
 Note that this element only results if "atmospheric compensation" was