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Version 1.8.0 (2026-xx-xx)

• echtes ume_peaklist und ume_mfd

• zentrale normalize_ume_names()

• manuelles Mapping

• flexiblere MFD-Schemas

• einheitliche ID-Auflösung

• ms_id als bevorzugter Name

• vollständige Rückwärtskompatibilität zu file_id

• Target Search liefert standardisierbares MFD

• Tests für Entry-Points und ID-Migration

Version 1.7.1 (2026-07-11)

New features

• Log-ratio analysis added

  • Added zero_filling() for documented zero replacement in compositional sample-by-feature matrices, including feature-wise minimum and median replacement as well as optional zCompositions methods. The function uses as_ume_matrix() which was introduced in 1.7.0.

  • Added calc_logratio() for CLR, ALR, and robust CLR transformations of UME feature matrices using vegan::decostand().

• Added calc_time_flattened_mfd() to aggregate chromatographic molecular formula data into a pseudo-direct-infusion-like molecular formula data table by collapsing the retention time dimension. The function automatically detects chromatographic input, validates grouping variables, and supports customizable aggregation and grouping columns.

Improvements

• Improved readability of uplot_ri_vs_sample() for larger datasets by automatically optimizing sample ordering and axis label layout.

• Improved documentation: calc_data_summary(), calc_neutral_mass(), data objects

• Migrated uplot_hc_vs_m(), uplot_ma_vs_mz(), uplot_isotope_precision(), uplot_ri_vs_sample(), and uplot_reproducibility() to the shared uplot_wrapper() plotting backend (already used by uplot_dbe_vs_c(), uplot_kmd(), uplot_vk(), uplot_ms(), and others). This reduces code duplication and unifies theming, labelling, and interactive/plotly behavior across all uplot_*() functions.

• uplot_vk() gained a title argument (default "Van Krevelen Diagram"), allowing callers such as uplot_ratios() to set a custom plot title.

• The stats annotation box in uplot_ma_vs_mz() now has a semi-transparent white background (fill = "white", alpha = 0.75) so it stays readable when overlaid on data points.

• uplot_hc_vs_m(), uplot_isotope_precision(), uplot_ri_vs_sample(), and uplot_reproducibility() dropped their individual logo (and, where present, cex.axis/cex.lab) arguments in favor of the shared uplot_wrapper() defaults (ume_logo = TRUE, ume_label = FALSE, configurable text sizing via ...). Callers explicitly setting these arguments will need to update their code.

• uplot_ri_vs_sample()’s first argument was renamed from df to mfd for consistency with the rest of the package’s uplot_*() functions.

• Requires ggplot2 (>= 3.5.0): annotation code now uses linewidth instead of the deprecated label.size argument for geom_label()/annotate("label", ...). Added an explicit version constraint in DESCRIPTION to prevent silent rendering differences on older ggplot2 versions.

Bug fixes

• Fixed uplot_wrapper() silently ignoring the plotly argument: only interactive was evaluated internally, so plotly = TRUE had no effect on any function delegating to the wrapper. plotly is now treated as an alias for interactive.

• Fixed uplot_ratios() not applying its custom title: the main argument was passed to uplot_vk(), which had no matching parameter and silently dropped it into an unused .... The plot always showed the default “Van Krevelen Diagram” title instead. uplot_vk() now accepts title directly, and uplot_ratios() passes main through to it.

• Fixed uplot_ratios() not applying its palname argument to the underlying Van Krevelen plot: palname was consumed by uplot_ratios()’s own formal arguments and never reached uplot_vk(), so the parameter had no visible effect regardless of value.

Version 1.7.0 (2026-06-28)

New features

• Added find_kegg_pathways_by_formula() for optional annotation of molecular formulas with KEGG compounds and associated pathways via the KEGG REST API.

• Added as_ume_matrix() for converting long-format UME data into sample-by-feature matrices. This standardized pre-processing function is now used internally for multivariate analyses and provides a common foundation for PCA, clustering, and future machine-learning methods.

• Added as_mfd() as a flexible entry point for converting external molecular formula tables into UME-compatible molecular formula data (mfd) objects.

• Added filter_multi_assignments() for filtering multiple molecular formula assignments based on Kendrick mass defect subgroups and median mass error statistics.

• Added centralized variable and synonym dictionary ume_name_dictionary for:

  • automatic column name normalization,
  • semantic variable mapping,
  • pretty labels,
  • external software compatibility,
  • and future UME object entry points.

• Added dynamic alias mapping support to as_peaklist() and as_mfd() using ume_name_dictionary. ume_name_dictionary now does all nice labels and external column name mappings. Data objects nice_labels_dt and tab_ume_labels were completely removed.

• Added support for automatic mapping of Lambda Miner (UFZ Leipzig) column names in filter_multi_assignments().

• Expanded isotope-handling capabilities:

  • improved support for explicit isotope notation in molecular formulas,
  • automatic conversion of formulas into isotope-resolved representations,
  • enhanced generation of parent and isotope daughter formulas via create_isotope_expanded_table().

Improvements

• download_library() improved design and user feedback.

• Consolidated all UME variable-name, synonym, and label mappings into the centralized dictionary object ume_name_dictionary. This improves interoperability of UME import functions with external naming conventions and third-party software exports.

  • ume_name_dictionary is now generated from the MarChem database dictionary and serves as the single source of truth for:

    • column-name normalization,
    • external software compatibility,
    • human-readable labels in plots and tables,
    • and formula-category label mappings.

  • add_known_mf() now uses ume_name_dictionary to identify active formula categories instead of relying on tab_ume_labels.

  • Removed several redundant internal mapping tables and unified name handling across UME workflows.

  • Improved support for external naming conventions through dictionary-based synonym mappings (e.g. Lambda Miner column names).

  • Improved robustness of column-name normalization and automatic label handling.

• Improved compatibility of internal helper .f_label() with old and new dictionary formats.

• Removed unnecessary columns from known_mf.

• Updated README and package documentation.

• Added public GitHub mirror: https://github.com/boriskoch/ume

• All future releases are now archived on Zenodo.

Stability and bug fixes

• download_library(): addressed a bug, which resulted in a failed sha256 check.

• Fixed a miscalculation in calc_number_occurrence().

• Improved handling of repeated isotope tokens during molecular formula standardization.

• Various fixes related to metadata handling and semantic variable mapping.

Internal changes

• Introduced internal helper .get_ume_alias_map().

• Reworked internal metadata infrastructure toward centralized semantic variable mapping.

• Replaced several hard-coded label mappings with dictionary-based lookups.

• Expanded internal support for future object entry points and external data interoperability.

Version 1.6.1 (2026-05-09)

Published on CRAN.

New features

• calc_isotope_pattern() returns exact mass, nominal mass, probability, relative abundance, molecular formula (mf), and isotope-specific molecular formula (mf_iso) for each isotope peak.
• inchi_to_mf(): Extracts molecular formula string from an InChI code.
• check_neutral_mf(): Is a given string for a neutral molecular formula correct?
  • Added optional pre-validation of molecular formulas via check_neutral_mf() in convert_molecular_formula_to_data_table(). Invalid, charged, or non-formula inputs now produce informative error messages.
  • Introduced robust parsing of molecular formulas based on masses, supporting a wide range of elements and isotope labels without hard-coded symbol lists.
• calc_nm() and related workflows now correctly preserve input order and duplicate formulas when character vectors are supplied.

Stability and bug fixes

• convert_molecular_formula_to_data_table()
  • Added new argument isotope_default. Unspecific element notation such as Mo can now be resolved either to the most abundant isotope ("most_abundant", default) or to the lightest isotope ("lightest").
  • Fixed parsing errors for formulas containing multi-letter element symbols (such as `Mg) that were previously misinterpreted.
  • Fixed incorrect splitting of multi-letter element symbols without counts (e.g. “Mo” was parsed as “M” + “o”)
  • Resolved internal inconsistencies related to isotope handling and duplicate detection.
  • Fixed inconsistency where masses were calculated using the correct isotope but column names still reflected the lightest isotope
  • Original input order and duplicate molecular formulas are now preserved.
  • Improved handling of repeated element or isotope tokens such as C2H5OH or Cl3[37Cl2][37Cl4].
• create_isotope_expanded_table() now also accepts character vectors of molecular formulas as input.
• convert_data_table_to_molecular_formulas() was rewritten to preserve original row order and duplicate entries using internal row identifiers.
  
• check_neutral_mf()
  • Fixed length mismatch in data.table assignment when handling non-empty entries
  • Improved robustness for inputs containing NA values

Improvements

• uplot_ms()
  • Replaced .SD[order()]-based data reduction with a faster data.table::frank()-based ranking approach
  • Significantly improved performance for large peak lists (10⁵–10⁶+ peaks), especially when using data_reduction < 1
  • Reduced memory overhead by avoiding repeated sorting and subsetting operations

Version 1.6.0 (2026-03-31)

Stability and bug fixes

• Fixed handling of grouping (grp) in calc_ideg() and calc_iterr() for LC–MS data with multiple spectra per analysis.
• Fixed inconsistent colour scale behaviour in uplot_cvm() when z_var was omitted.
• Fixed empty or malformed colour labels (e.g. “Number of C+O ()”).

New features

• validate_isotope_presence(): Validates parent molecular formulas based on the presence or absence of corresponding isotope daughter signals within the same mass spectrum.
• create_isotope_expanded_table():
  • Creates a new molecular formula table containing the original parent formulas and their corresponding single-isotope daughter formulas.
  • the function is now applied in create_custom_formula_library() as well.
• A complete overhaul of all UME plotting functions was implemented to ensure consistent styling, simplified function code, and flexible user control:
  • Simplified plot concept:
    • All uplot_*() functions now consist only of data preparation + base ggplot construction.
    • Colour scales, titles, themes, labels, logo, and layout are fully managed by the wrapper.
  • New unified plot wrapper (uplot_wrapper())
    • Centralizes theme application, palette handling, label mapping, dot-size control, branding, and optional Plotly output.
    • All uplot_*() functions now delegate styling to this wrapper.
  • New theme_uplots()
    • Clean UME visual style with unified typography, axis styling, and optional dot-size override.
  • New branding helpers
    • uplots_add_ume_logo() — device-independent logo placement using NPC coordinates.
    • uplots_add_ume_label() — vertical “UltraMassExplorer” label outside the plot panel.
    • Positioning parameters for logo and label
  • Automatic axis/legend label mapping (uplots_map_labels())
    • Replaces internal variable names (e.g. oc, hc, norm_int) with human-readable labels.
  • New user-facing controls across all plots
    • size_dots, palname, col_bar
    • title_show, title_size -ume_logo, ume_label
  • interactive = TRUE for interactive plotly output

Improvements

• add_known_mf():

  • now accepts either a vector of molecular formulas or a data.table. A vector input gives a 2-column lookup table (mf, categories). A table input returns the original table with added categories column.
  • Optional wide = TRUE mode to create one column per category (CRAM, surfactant, etc.).
  • Simplified and more robust internal logic; no unintended column removal.
  • function tests added to package

• uplot_dbe_vs_ma() replaces uplot_dbe_vs_ppm()

• known_mf: AbioS formulas added (after Gomez-Saez et al., 2021)

• calc_iterr(): documentation updated and reference added

Version 1.5.2 (2025-12-07)

Uplot layout

• Introduced theme_uplots() to unify the layout of plot functions.

Documentation improvements

• Removed all examples and replaced them with CRAN-compliant examples (using tempdir() where writing is required).
• Added or improved @return documentation for many functions.
• Expanded and standardized parameter descriptions for int_col, grp, z_var, palname, and others.
• Added full roxygen documentation for all plotting functions and internal helpers.

CRAN compliance: file writing and network access

• All functions now avoid writing to the user’s home directory unless explicitly requested.
• All examples and tests write only to tempdir().
• download_library() was rewritten for full CRAN compliance:
  • no automatic downloads at install/load time,
  • no downloads in non-interactive sessions (e.g. CRAN checks),
  • explicit user confirmation required before downloading libraries,
  • SHA256 checksums verified for all downloads,
  • safe local caching under ~/.ume/.

CRAN compliance: graphical parameters and working directory

• Removed all global changes to par()

Plotting system overhaul

• Updated legacy base-graphics plots to ggplot2, or ensured safe usage without altering global par().
• Added optional Plotly output to multiple plotting functions.
• Standardized UME logo placement; uplot_layout() is now internal (non-exported).
• Improved colour handling for:
  • uplot_vk()
  • uplot_kmd()
  • uplot_dbe_vs_c()
  • isotope precision plots.
• Added optional data-reduction binning to speed up rendering of large scatterplots.
• Added additional references for uplots

Stability and bug fixes

• Rewrote remove_empty_columns() to avoid data.table warnings related to .. scoping.
• Updated calc_neutral_mass() error messages to satisfy unit tests; removed unnecessary options() calls.
• Improved uplot_ratios():
  • corrected intensity-ratio computation,
  • fixed conservative and non-conservative unique-MF logic,
  • enhanced VK colour mapping and Plotly conversion.
• Strengthened robustness of uplot_vk() when z_var is missing or not numeric.
• Removed all hidden side effects from exported functions (options, par(), working directory, filesystem writes).

Internal quality improvements

• Simplified internal helpers:
  • .msg()
  • .prepare_peaklist_columns()
  • .normalize_column_aliases()
• Removed deprecated internal utilities (e.g. wcsv()).
• Strengthened validation logic in peaklist and data-cleaning functions.
• Harmonized column checking and naming behaviour across the entire package.

Version 1.5.1 (2025-12-01)

Modifications

• download_library() now follows CRAN rules for downloading external data.
• As calc_norm_int() always recalculates n_occurrence and n_assignments, the argument ms_id is passed to calc_number_assignments().

Bug fixes

• calc_norm_int(): Fixed a corrupt message when using verbose = TRUE.

Version 1.5.0 (2025-11-23)

This version is the first submission to CRAN.

Depricated and changed arguments:

• filter_mf_data: The select_file_ids argument is deprecated.
• msg is depricated and replaced verbose.
• add_known_mf now only adds a single column (categories) to mfd
• check_peaklist was renamed as as_peaklist and now allows the import of external peaklists from e.g. csv-files.

External Formula Libraries via Zenodo

UME’s large molecular formula libraries (15–125 MB) are now hosted on Zenodo (https://doi.org/10.5281/zenodo.17606457) for open and persistent access.

• lib_02.rds: medium-sized balanced library
• lib_05.rds: extended high-coverage library (default)

These library objects are now S3 class objects.

New functions

• download_library(), allows users to download and load molecular formula libraries from Zenodo:
  • Downloads missing libraries automatically
  • Verifies file integrity via SHA256 checksums
  • Caches libraries in memory to avoid repeated loading
  • Avoids repeated downloads unless overwrite = TRUE
  • Loads the library directly as a data.table
• Lookup function .f_label() looks for pretty labels in the table ume::nice_labels_dt.

Improvements

• Added detailed documentation and examples for working with external libraries.
• Some functions were declared as internal and not exported.
• uplot_cluster() now returns a list object with cluster and mds results and figures.
• uplot_pca() now returns a list object that includes a plotly PCA figure.
• several documentation elements transferred to main_doc.R
• References added to function descriptions.

Version 1.4.2 (2025-11-06)

New features

• Added centralized validation for core ume data.table types: peaklist, formula_table, and formula_library to ensure consistent structure, types, and column names.
• Introduced schema definitions and generic check_table_schema() helper to ensure consistent column names and types.
• Legacy check_*() functions (check_peaklist(), check_mfd(), check_formula_library()) kept as type-specific validators, now routed through a unified system.
• Package functions (ume_assign_formulas(), ume_filter_formulas(), etc.) now automatically verify input table structures to prevent runtime errors.
• Provides clearer error messages and allows easy extension for new table types in the future.
• New internal function .msg() for handling messages (verbose).
• ume_vignette.pdf added to repository and can be accessed via gitlab readme.
• New helper function classify_files() to automatically group files into categories (e.g., blanks, standards, pools, samples) based on pattern rules. The function is fully flexible: both the search column and the returned ID column can be specified by the user.

Bug fix

• calc_norm_int(): Normalization via “sum_rank” fixed so that the sum is always based on the exact number of argument n_rank.

Version 1.4.1 (2025-10-30)

Enhancements

• Updates of documentation.
• Added a new internal helper normalize_verbose() to standardize message control across functions. Both verbose (preferred) and the legacy msg argument are supported. If both are provided, verbose takes precedence and a warning is issued.

Deprecated

• The argument msg is now deprecated in favor of verbose. Existing code using msg will continue to work but may trigger a warning.

Version 1.4.0 (2025-10-20)

This version introduces a new nomenclature. All columns carrying information on isotopes are now named according to the official IUPAC nomenclature to avoid ambiguities.

For example, the column ‘c’ that contains the number of atoms of 12C is now called ‘12C’ (capital “C”!).

This had implications for the entire ume data pipeline. Functions such as check_mfd(), check_formula_library(), and check_peaklist() can now help to enforce the new nomenclature.

Function updates

• calc_recalibrate_ms.R() now expects a filename (file). The new argument insufficient_calibrants (valid argument values: “extrapolate”, “remove_spectrum”) handles spectra, in which no calibrant masses were identified. The argument value “extrapolate” takes the median of calibration slope and intercept for all spectra that could be calibrated with at least two masses and uses these values to calibrate the spectra that showed no calibration masses. The argument value “remove_spectrum” deletes all peaks of those spectra for which no calibrant masses were identified.
• get_isotope_info() is now a fundamental function that identifies element / isotope information in any table. It returns the original names of the isotope columns of the table and related IUPAC information on the isotope.
• identify_isotope_columns() is depricated and merged into get_isotope_info().
• add_known_mf() now provides a column that contains all category labels. In future versions separate columns for each category (such as “CRAM”) will be depricated.
• assign_formulas(): pl (peaklist) can now also be a numeric mass vector or a single mass. For numeric input, a minimal peaklist is constructed internally. The result data.table is now returned visibly (before: return(invisible(mfd))). The consistency of the numeric peaklist is now checked by the function check- _peaklist().
• check_peaklist() now allows manual assignment of the column names containing the mass spectrum filename, file identifier (numeric column), the m/z values, and peak magnitude. The columns will be renamed according to the internal naming of these column in ume.
• check_mfd() and check_formula_library() now enforce the new isotope nomenclature.
• calc_data_summary(), calc_eval_params(), calc_norm_int(), calc_recalibrate(), convert_molecular_formula_to_data_table(), create_custom_formula_library(), eval_isotopes(), eval_isotopes(), order_columns(), filter functions, and plotting functions were all modified to match the new isotope nomenclature.
• calc_data_summary(): hard-coded conversion of i_magnitude column to data type numeric.
• calc_dbe() now stops if the valence of an element in the formula is not provide. Function modified to match new isotope nomenclature.
• convert_data_table_to_molecular_formulas has a new argument keep_element_sums that provides columns for the count of atoms for each element (sum of isotope counts such as ‘C_tot’). Function modified to match new isotope nomenclature.

Other

• Documentations and Vignette updated.
• All functions that perform calculations are now summarized in the function family ‘calculations’.
• Unit tests added.

Version 1.3.1 (2025-09-03)

Bug fixes

• Fixed a bug in assign_formulas() that was introduced in version 1.2.1 (April 7 2025).

Function updates

• convert_molecular_formula_to_data_table: nominal mass (nm) is now also returned.
• calc_exact_mass: Now returns a single numeric vector. If mfd is a character value, it is interpreted as a molecular formula and evaluated:
  • calc_exact_mass("C2H4") returns 28.031300129.
• calc_nm: Now always returns a single numeric vector. If mfd is a character value, it is interpreted as a molecular formula and evaluated:
  • calc_nm("C2H4") returns 28.
• uplot_ms(): the column specified by the argument label is now internally converted by as.factor().

Data update

• ume::peaklist_demo: integer column file_id added (to be consistent with changes in version 0.2.4. Column file now contains the names of the MS spectra. Columns m_min, m_max, and m were removed because they can be calculated using calc_neutral_mass() and calc_ma_abs().

• Other:

  • Vignette updated
  • Documentation of package data updated

Version 1.3.0

Function updates

• assign_formulas(): The arguments memory_efficient (FALSE / TRUE) and chunk_n (number of peaks in each chunk) allow processing in chunks to be more memory efficient.
  
• remove_blanks(): if a column for retention time is detected or provided (via the ret_time_col argument), blanks will be removed only for a given retention time and not for the entire spectrum. The argument LCMS is deprecated.
• main_docu.R updated.

Version 1.2.2

• internal table known_mf updated (corrected one false formula from Hertkorn paper)
• calc_dbe now also accepts molecular formula strings or character vectors as input

Version 1.2.1

Function updates:

- `calc_recalibrate_ms()`: argument `formula_library` was removed.
  The calibration is now only based on lists of molecular formulas provided 
  either by `calibr_list` or by `custom_calibr_list`.
- `assign_formulas()` is now much faster for small libraries (n<=10 entries), 
  because the peaklist is pre-filtered before matching with the library.
- `identify_isotope_columns()`: column names "sn" and "sc" are explicitly 
  excluded to avoid confusions with element names.

• Unit tests added.

Version 1.2

New Functions

• identify_isotope_columns(): Apply this function to a data.table to identify columns that have element or isotope information.

• convert_data_table_to_molecular_formulas(): Create molecular formula strings for a table that has element or isotope information.

• create_ume_formula_library() completely renovated. The function now excepts any element and isotope by providing two molecular formulas for the upper and lower limit of each isotope in the final library.

• Functions calc_dbe(), calc_nm(), calc_exact_mass() now consider all element and isotopes and a flexible usage of spelling.

• Major update in package documentation: The internal helper function main_docu() documents arguments that occur in many ume functions (@inheritParams main_docu).

Version 1.1.2

Function update

• convert_molecular_formula_to_data_table() is now fundamentally faster, recognizes isotopes in a formula (square brackets), and also returns the exact mass of a formula. The function can now be used to build small custom formula libraries. #### Minor changes
• assign_formulas() now checks if all required function arguments are available.

Version 1.1.1

• Documentation improved.
• All internal function moved to R folder and declared as internal.
• uplot_cluster() now supports custom column names.

Version 1.1.0

New and updated plot functions

- `uplot_cluster()`: Cluster + NMDS function added: `uplot_cluster()`
- `uplot_pca()`: 
- `uplot_ms()`: Revised and a `data_reduction` argument was added 
   to accelerate plotting. 
- `uplot_ratios()`: For comparing peak intensities of molecular formulas 
  between two spectra.
- `uplot_cvm()`: new                          
- `uplot_freq()`: new
- `uplot_freq_ma()`: new
- `uplot_freq_vs_ppm()`: new
- `uplot_hc_vs_m()`: new
- `uplot_heteroatoms()`: new
- `uplot_isotope_precision()`: update
- `uplot_kmd()`: new
- `uplot_layout()`: new
- `uplot_lcms()`: update
- `uplot_ma_vs_mz()`: new
- `uplot_n_mf_per_sample()`: new
- `uplot_pca()`: new
- `uplot_ratios()`: new
- `uplot_reproducibility()`: new
- `uplot_ri_vs_sample()`: new
- `uplot_vk()`: update
- `uplot_ppm_average()`: new
- `uplot_dbe_vs_o()`: new
- `uplot_dbe_vs_c()`: new
- `uplot_dbe_vs_ppm()`: new
- `uplot_dbe_minus_o()`: new
- `ustats_outlier()`: moved from `stats.R`
 

• Plot functions are now in separate R file in the repository

Version 1.0.6

• package xml2 has been removed as a dependency. It is only required for the function read_xml_peaklist(), which now checks for the xml2 package installation specifically.
• known_mf updated to UTF-8 encoding.
• Results from functions assign_formulas() and check_formula_library() are now returned invisibly.

Version 1.0.5

• Bug fixes
  • calc_neutral_mass(): now takes a vector as function argument.
  • remove_blanks(): There was an error for LC data.

Version 1.0.4

• assign_formulas() adapted for formula libraries containing only one formula (e.g. when assigning the post-column standard in LCMS)
• calc_recalibrate_ms() adapted for formula libraries containing only one formula (e.g. when assigning the post-column standard in LCMS)
• Check added for ume:::extract_metadata_from_ufz_files()
• Bug fix solved in check_formula_library()
• calc_recalibrate_ms() udated because of changes in calc_neutral_mass()

Version 1.0.3

• New plot added for LCMS data (as provided by Dr. Xianyu Kong)
• Post-column standard (Naproxen) added to ume::known_mf.
• Error handling in add_known_mf() improved if a molecular formula column is not existing in the source table mfd.
• Documentations updated:
  • add_missing_element_columns()
  • assign_formulas()

Version 1.0.2

• Vignette updated
• Improvement of internal function read_xml_files(). Default folder_path now is NULL, which opens a dialogue box for folder selection.
• Improvement of internal function extract_metadata_from_UFZ_files(). Default folder_path now is NULL, which opens a dialogue box for folder selection.
• calc_db() error handling updated and argument element_names added, which handles the style of element / isotope symbols (“lower case” (default) / “upper case”)

Version 1.0.1

• Internal function added to retrieve metadata from UFZ filenames: extract_metadata_from_UFZ_files()

Notes

• New structure of News.md

Version 1.0.0

BREAKING CHANGES

• First draft version for upload to CRAN
• Unnecessary dependencies removed
• Unit tests added

Notes

• Improved documentation for many functions

Version 0.3.2

• Internal functions separated from package.

Version 0.3.1

Main changes

This version now includes unit tests. Following versions will allow that functions can be applied to single values and vectors in tables. - Updates for calc_ma() and calc_ma_abs(): - checks added in functions - unit tests added - application of functions now - Dependencies DT and pander removed from package.

Version 0.2.20

New functions

• Create a custom molecular formula library from a list of molecular formulas (create_custom_formula_library())
• Internal function (database access required): Search for molecular formula targets in database (search_for_mf_target())

Bugfix

• eval_isotopes(): Provide warning, if there is no isotope information available in molecular formula data.

Version 0.2.19

• First implementation of function by Shuxian Gao (UFZ Leipzig) for the elimination of molecular formula multiple assignments.
• Function added for converting a vector of molecular formula strings into a data.table: convert_molecular_formulas()
• pdf manual added to git repository (https://gitlab.awi.de/bkoch/ume)
• Help documentation for data objects expanded.

Version 0.2.18

• Function added for reading a set of xml peaklists and store them into a single data.table: read_xml_peaklist()
• Function added for searching for molecular formulas and molecular masses in MarChem Database: search_for_mf_target()

Version 0.2.17

• List of metabolome target formulas (courtesy to F. Bussmann) added to ume::known_mf
• List of formulas added to ume::known_mf that indicates photo- and biodegradation (Seibt, 2017; PhD thesis)

Version 0.2.16

• Calibration function calc_recalibrate_ms() now allows for customized formula lists as reference for calibration.

Version 0.2.15

• Diversity calculations added (calc_shannon_index(), calc_simpson_index(), calc_pielou_eveness()).
• Function for automated recalibration improved.
• Documentation updated.

Version 0.2.14

• Formula assignment procedure updated. The library search now uses data.table::foverlap(), which doubles the speed of formula assignment.

Version 0.2.13

• First release of function process_orbi_data() that reads scans from a list of mzML files and assigns formulas to each scan.

Version 0.2.12

• function create_ume_formula_library() updated
• Vignette updated (installation procedure)

Version 0.2.11

• Wrapper function for Orbitrap added for internal use

Version 0.2.10

• Changes in calibration procedure (calc_recalibrate_ms.R):
  calibr_list was extended by “E_coli_metabolome” for the calibration of metabolome samples

• Mass accuracy plot (uplot.freq_ma in plot.R):
  bug fix: calculation of median and quantile mass accuracies now ignores missing values.

• Updates in documentation

Version 0.2.9

• Calculation of aromaticity modified:
  calc_eval_params.R: AI will only be calculated for molecular formulas in which C > O + N + P calc_data_summary.R: wa(AI) is now calculated from intensity weighted average element numbers.

Version 0.2.8

• Automated re-calibration:
  calc_recalibrate_ms.R: At least 5 calibrants must now be detected in an analyses for recalibration. Otherwise the respective analysis (file_id) will be removed from the recalibration peaklist.
• Documentation
• Minor bug fixes

Version 0.2.7

• Added a NEWS.md file to track changes to the package.
• Added a test version of assign_formulas_new.R that is more memory efficient and faster (now based on data.table::foverlap())
• Applied pkgdown to generate a website for the ume package

Version 0.2.6

• Major changes in function documentations. Using @inheritDotParams, wrapper functions now have argument descriptions of the sub-functions available.

Version 0.2.4

• file_id now ALWAYS has to be numeric.