isoreader2 0.7.0

Syntax changes

Reading, aggregating, and all data operations behave exactly as in 0.6. However, there are three syntax changes to the plotting functions (and the corresponding ir_generate_*_tibble() helpers):

New features and fixes

• New ir_plot_traces(), the preferred name for what used to be ir_plot_continuous_flow(). It is the same function with the same arguments and return value, just named after the data it plots (traces) rather than the acquisition mode, which leaves room for trace data from other kinds of files in the future.

  ir_plot_continuous_flow() keeps working as an alias but is now soft-deprecated and passes everything on to ir_plot_traces(). Calling it directly warns (at most once every 8 hours):

  dataset |> ir_plot_traces(facet = file_name)          # preferred
  dataset |> ir_plot_continuous_flow(facet = file_name) # deprecated

• The mass and ratio arguments of ir_plot_traces(), ir_plot_dual_inlet(), ir_plot_scans(), and the ir_generate_*_tibble() helpers now accept the full tidyselect syntax, evaluated as if the masses and ratio names present in the data were column names:

  ir_plot_traces(dataset, mass = 44:48)              # a range of masses
  ir_plot_traces(dataset, mass = -"45")              # all but mass 45
  ir_plot_traces(dataset, ratio = starts_with("45")) # all 45/x ratios

  Both default to everything() (all masses / all available ratios) and both take NULL (or c()) for none. Unlike plain tidyselect, numbers select by name rather than by position, so mass = 44:48 means the masses 44 to 48, not the 44th to 48th mass; a bare vector held in a variable also works without wrapping it in all_of().

  This inverts the previous meaning of NULL, which used to select all masses/ratios: replace mass = NULL with mass = everything() (or just drop it, since it is the default) to keep the old behavior.

• ir_generate_traces_tibble(), ir_generate_cycles_tibble(), and ir_generate_scans_tibble() now also add a color column alongside trace. It groups every trace that shares a species and (numerator) mass into a single factor level labelled with all of them, so "CO2: 45" and "CO2: 45/44" both get "CO2: 45, 45/44". Its levels follow the trace order (ascending species/mass).

• ir_plot_traces(), ir_plot_dual_inlet(), and ir_plot_scans() now map the colour aesthetic to that color column by default (previously trace). An intensity trace and its ratios are still drawn in the same colour and still as separate lines, but they now share one legend entry ("CO2: 45, 45/44") instead of appearing as separate entries with a repeated colour. Pass color = trace to give every trace its own colour and legend entry.

• drop_unused_levels now applies at colour-group granularity: a group stays in the legend as long as any of its traces is visible, and keeps its full label.

• New ir_filter_masses(), which keeps only the requested masses in the traces, cycles, and scans of a dataset. Where ir_filter_metadata() selects files, this selects masses, tidyselect syntax is allowed:

  dataset |> ir_filter_masses(44:46)                  # the CO2 masses
  dataset |> ir_filter_masses(-"45")                  # all but mass 45

  Any metadata record left without data afterwards is removed, and that removal cascades to the other datasets exactly as in ir_filter_metadata(). Like the metadata operations it works on both ir_aggregated_data (from ir_aggregate_isofiles()) and ir_isofiles (from ir_read_isofiles()) objects. The selection is resolved once against the whole object, so a mass that only some of the files or datasets contain is fine - the others simply end up without data. resistors are not filtered by mass since they describe the instrument configuration rather than measured data.

• Fixed the metadata operations (ir_filter_metadata(), ir_mutate_metadata(), ir_join_metadata()) silently skipping the traces, cycles, and scans of an ir_isofiles collection that mixes measurement types. Since a dataset only some of the file types have is NULL in the other rows (e.g. traces for a dual inlet file), such a column was not recognized as a nested dataset at all, so ir_filter_metadata() did not cascade its filter into it. Reading a single measurement type at a time was unaffected.

• Fixed deprecation warnings from using the .data pronoun in tidyselect expressions (e.g. in ir_read_isofiles()).

• Fixed mass/ratio selections that mean “none” only being recognized when written as a literal NULL. c(), and any expression evaluating to NULL (e.g. a variable holding it, or an argument forwarded on with {{ }}), now behave identically: they select nothing, no longer error with “calculate ratios first” when the ratio_name/ratio columns are absent, and no longer trigger tidyselect’s “external vector in selections” deprecation warning.

• Fixed the plotting functions and ir_generate_*_tibble() erroring with “Can’t combine ..1$trace <character> and ..2$trace <logical>” on data whose ratio_name/ratio columns are present but hold no ratios at all - for example after ir_calculate_ratios() on a species with only a single mass, where the one row is the base mass and its ratio_name is NA.

• Upgraded to isoextract version 0.3.2 to enable successful reading of files generated with Isodat systems that use a GC II-III Interface

isoreader2 0.6.1

• Addressed CRAN feedback on the initial submission:

  • ir_export_to_excel(), ir_save_aggregated_data(), and ir_load_aggregated_data() no longer try to install their suggested packages (openxlsx and arrow) automatically. They now fail with an informative error telling you to run install.packages() yourself.

  • The examples for ir_copy_examples() and ir_export_to_excel() are now runnable (writing to tempdir()) instead of wrapped in \dontrun{}.

  • The package description now cites Kopf et al. (2021) doi:10.21105/joss.02878.

• Added a full LICENSE.md for the AGPL (>= 3) license.

• ir_calculate_ratios() now reports the parameters it used in its info message: any non-zero additive offsets (for traces and scans) and the normalization function, if one was given (#3).

• Fixed the aggregated data print output listing each mass (or channel) once per cycle and per standard/sample instead of once in total (#2).

isoreader2 0.6.0

• Initial CRAN release.

• Reads stable isotope data files from many vendor formats: Isodat (.dxf, .cf, .did, .caf, .scn), IonOS (.iarc), LyticOS (.larc), Callisto (.bch), and Qtegra (.imexp), via the external isoextract helper (ir_read_isofiles(), ir_extract_isofiles()).

• Provides a consistent object model (ir_isofiles, ir_aggregated_data) with tools to aggregate (ir_aggregate_isofiles()), convert signal units (ir_convert_intensity()), calculate ratios (ir_calculate_ratios()), filter and extend metadata, and access the extracted data (ir_get_*()).

• Visualizes continuous flow, dual inlet, and scan data (ir_plot_continuous_flow(), ir_plot_dual_inlet(), ir_plot_scans()), and builds the underlying plotting tibbles directly (ir_generate_*_tibble()).

• Saves/loads data and exports to Excel (ir_save_isofiles(), ir_load_isofiles(), ir_export_to_excel()).