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@pgarrett-scripps pgarrett-scripps released this 18 Mar 21:43
· 19 commits to main since this release
v0.1.0
e5175b2

Initial release

First public release of spxtacular — a Python library for mass spectrometry spectrum processing.

Features

  • Chainable Spectrum API: denoise → deconvolute → filter → decharge
  • Bhattacharyya-scored isotope deconvolution with optional Numba JIT acceleration (~3–4× faster)
  • Fragment matching (match_fragments) with ppm/Da tolerance
  • PSM scoring: hyperscore, spectral angle, matched fraction
  • Interactive Plotly visualizations: stick plots, mirror plots, annotated spectra
  • File readers: Bruker timsTOF .d (DReader) and mzML (MzmlReader)

Install

```bash
pip install spxtacular
pip install spxtacular[numba] # optional JIT acceleration
```

Documentation

https://tacular-omics.github.io/spxtacular/

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