spxtacular

spxtacular is a Python library for processing mass spectra in proteomics, metabolomics, lipidomics, glycomics, and oligonucleotide analysis. A Spectrum holds parallel peak arrays, and chainable methods denoise, filter, centroid, deconvolute, and convert them to neutral masses.

Readers load Bruker timsTOF .d, mzML, Thermo .raw, MGF, MS2, and MSP files. Fragment matching and PSM scoring build on peptacular, and interactive plotly figures cover stick, mirror, annotated, mass-error, and sequence-coverage plots. Spectra convert to and from matchms, spectrum_utils, and URL-safe spectrl tokens.

pip install spxtacular

Python 3.12 or newer. File readers are optional extras, listed in Getting started.

Where next

• Getting started: install, a first processing pipeline, reading a file
• Guides: Spectrum, Deconvolution, Readers, Matching & scoring, Visualization
• API reference: every public name
• Citation: how to cite spxtacular

Related packages

The tacular-omics mass spectrometry stack:

• tdfpy reads Bruker timsTOF .d data.
• mzmlpy reads mzML files.
• spxtacular (this package) processes the spectra from both: centroiding, deconvolution, matching, scoring and plotting.