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Changelog

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

[0.2.2]

Added

  • Grid layouts for missing plot types: bruker2d_grid, dmfit1d_grid, dmfit2d_grid
  • Stacked plots: Support for stacking multiple 1D spectra (Bruker and DMFit)
  • Per-line deconvolution colors: deconv_color accepts a list of colors for individual DMFit deconvolution lines
  • Per-subplot limits: xlim and ylim accept list of tuples for per-subplot control in grid functions
  • Tag filtering: SpinCollection.plot(filter=...) to plot a subset of spectra
  • Unknown kwarg warnings: Plot functions now warn on unrecognized keyword arguments instead of silently ignoring them
  • Citation file: Added CITATION.cff for standardized citation metadata (#31)
  • Default tags: SpinCollection.append() auto-generates tags (Spin0, Spin1, ...) when none provided

Changed

  • API consistency: Renamed parameters for consistency across all plot functions:
  • colors → color, proj_colors → proj_color
  • homo → homonuclear, diag → diagonal
  • labels → titles in dmfit1d_grid (for subplot titles)
  • Unified input types: All plot functions now accept spectrum dicts; Spin.plot() handles extraction
  • Standardized save logic: All functions use consistent defaults (PNG format, dpi=300)
  • Projection keys: Standardized to f1/f2 across Bruker and DMFit 2D plots
  • SpinCollection.tag setter: Now disallows None and syncs the internal dict key

Fixed

  • read_nmr() now accepts tags="string" for single paths (no longer requires a list)
  • __init__.py exports all public plot functions
  • dmfit1d now uses global DEFAULTS dict like other functions
  • Extracted shared helpers to reduce code duplication in plot.py
  • Color list indexing: color and deconv_color now use modulo indexing to cycle colors when fewer are provided than spectra or deconvolution lines
  • Unreachable elif in bruker2d: moved cmap/color validation before the conditional chain
  • Grid plots now correctly route SpinCollection tags to subplot titles instead of legend labels
  • Docs: Fixed mkdocstrings-python 2.x configuration and excluded internal _helpers from reference docs

[0.2.1]

Fixed

  • Fixed plotting of Bruker homonuclear spectra acquired without CP (cross-polarization). Reported by Andrej Šmelko (#25, #26)

[0.2.0]

Added

  • Spin object system: Implemented a new object-oriented approach for handling NMR data:
  • Spin class for individual spectrum data
  • SpinCollection class to manage multiple spectra with efficient
  • Enhanced default management: Defined default plot styling with possibility to override
  • Added read_nmr and .plot(): Implemented unified way to read and plot data
  • DMFit Support: Added functionality to read and plot data from DMFit
  • Added Testing: Added test suite with improved coverage

Changed

  • Code architecture: Major refactoring for cleaner design and better maintainability:
  • Removed circular dependencies between modules
  • Improved function interfaces with clearer argument passing
  • Enhanced exception handling with more precise error messages
  • IO operations: Redesigned data loading process:
  • Minimized try/except blocks for better error tracing
  • Streamlined exception handling with more specific error messages
  • Consolidated duplicate code for better maintainability

Fixed

  • Fixed issues with circular imports between plot.py and spin.py
  • Improved error handling throughout the codebase

[0.1.0]

Added

  • Terminal functionality: Added bruker2csv to convert NMR data into CSV from the terminal.
  • Plotting functions: Added the following functions to streamline plotting:
    • bruker1d for generating 1D NMR plots
    • bruker1d_grid for generating subplots
    • bruker2d for generating 2D NMR plots
  • NMR dataframe: Added the nmr_df function to create a Pandas DataFrame from NMR data, for further data manipulation, analysis and plotting.
  • Tutorials:
    • Creating 1D and 2D plots using the spinplots functions.
    • Obtain a Pandas DataFrame from NMR data for custom plot styling and manipulation.

[0.0.1]

Added

  • The initial release!