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v1.2.0

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@pgarrett-scripps pgarrett-scripps released this 10 Apr 16:47
· 36 commits to main since this release

What's Changed

Added

  • viz module with plot_centroiding() for visual inspection of centroiding quality (2x2 panel: raw peaks, centroids, noise-rejected, 1D spectrum comparison).
  • plot_centroiding exported from the top-level tdfpy namespace.
  • Example DDA and PRM datasets under tests/data/.
  • scripts/benchmark_centroiding.py — benchmarks the Numba vs pure-Python centroiding path (~20x speedup on real MS1 frames).

Changed

  • Centroiding now uses dynamic IM region growing instead of a fixed-radius tolerance, improving peak grouping for adjacent ion mobility peaks.
  • Default im_tolerance changed from 0.05 to 0.1 across all centroiding functions and centroid() methods.

Fixed

  • Centroiding edge cases where floating-point precision caused peaks at the exact tolerance boundary to be excluded.
  • timsdata.dll now included in wheel artifacts for Windows support.
  • Validated SQL table names in convert_table_to_df() against TableNames enum.
  • Replaced assert with explicit ValueError in centroiding data integrity check.
  • Narrowed overly broad except Exception in Numba fallback paths.
  • Improved error message for unsupported platforms in timsdata.py.
  • Added minimum version bounds (>=2.0) for numpy and pandas dependencies.