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Changelog

Source: NEWS.md

tidyspec 0.4.0

New functions

spec_join()

  • Join multiple spectral tibbles: Combine two or more spectral datasets that share the same wavenumber column
  • Flexible join types: Support for “full” (default), “inner”, and “left” joins
  • Conflict handling: Automatic suffix handling for duplicate column names
  • Validation: Comprehensive checks for input tibbles and wavenumber column consistency
  • Integration: Full compatibility with the tidyspec workflow and set_spec_wn() global settings

spec_values_at()

  • Extract values at specific wavenumbers: Retrieve spectral intensities at user-defined wavenumber positions
  • Multiple extraction methods:
    • "closest": Find nearest wavenumber matches (default)
    • "exact": Return only exact matches, NA for non-matches
    • "interpolate": Use linear interpolation between adjacent data points
  • Flexible output formats:
    • "wide": Wavenumbers as rows, samples as columns (default)
    • "long": Tidy format with wavenumber, sample, and value columns
  • Tolerance control: Set maximum allowed difference for closest matching
  • Use cases: Ideal for peak analysis, sample comparison, and creating datasets for statistical analysis

Enhancements

  • Both new functions follow tidyspec conventions with consistent parameter naming and behavior
  • Integration with the global wavenumber column system (set_spec_wn())
  • Comprehensive input validation and informative error messages
  • Support for the standard tidyspec warning system for parameter defaults

Documentation

  • Added comprehensive documentation with examples for both new functions
  • Detailed parameter descriptions and method explanations
  • Usage examples covering common spectroscopy workflows

tidyspec 0.3.0

New Features

Spectral Interpolation Functions

  • Added spec_interpolate_left() for interpolating spectral data to match reference wavenumber grids (left join style)
  • Added spec_interpolate_right() for combining datasets with interpolated reference data (right join style)
  • Added spec_interpolate_regular() for creating regular wavenumber grids with specified resolution
  • Support for multiple interpolation methods:
    • "linear" - Linear interpolation (base R)
    • "pchip" - Piecewise Cubic Hermite Interpolating Polynomial (requires pracma)
    • "spline" - Cubic spline interpolation (base R)
    • "akima" - Akima spline interpolation (requires akima)
  • Optional extrapolation control with extrapolate parameter
  • Automatic handling of overlapping column names with customizable suffixes
  • Consistent integration with tidyspec environment for automatic wavenumber column detection

Dependencies

  • Added pracma and akima to Suggests for advanced interpolation methods
  • Functions gracefully handle missing optional dependencies with informative error messages

Documentation

  • Comprehensive documentation for all interpolation functions with usage examples
  • Clear explanation of join-style behavior for spectral data alignment

tidyspec 0.2.0

New Features

Baseline Correction Functions

  • Added spec_blc_rubberband() function for rubberband baseline correction of spectral data
  • Added spec_bl_rubberband() function to extract rubberband baseline from spectral data
  • Rubberband method provides automatic baseline correction by connecting local minima points
  • Both functions support customizable segment length and baseline smoothing options

Improvements

  • Enhanced baseline correction options with rubberband algorithm alongside existing rolling ball method
  • Consistent API design between rolling ball and rubberband baseline functions

Documentation

  • Added a NEWS.md file to track changes to the package