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Changelog

The canonical changelog lives at CHANGELOG.md in the repository root. The notes below mirror the latest state.

Unreleased​

Not yet published to crates.io or PyPI.

  • Initial Rust reader (openszraw) for Shimadzu LabSolutions raw data, covering .qgd GC-MS (full-scan profile and MRM/targeted acquisition), .lcd IT-TOF (run-length-encoded profile spectra, calibrated to physical m/z), and .lcd QTOF (centroid).
  • Full CFBF/OLE2 stream catalog and per-format payload decoding, documented in Format specification.
  • examples/corpus_scan.rs for running the reader across a full local corpus and reporting per-file pass/fail and spectrum counts.
  • Python bindings via a new openszraw-py PyO3 crate, exposing RawReader and Spectrum to mirror the sibling readers' Python API (see Python API). Not yet packaged for PyPI.

Fixed​

  • IT-TOF (.lcd TTFL) mz now reports calibrated physical m/z instead of the raw digitizer/time-bin index, using a per-file calibration parsed from the file's own TTFL Tuning/Tuning Result NN stream. See Format specification for the derivation.

Known limitations​

  • IT-TOF per-channel polarity/MS-level is not resolved; every TTFL spectrum reports ms_level = 1 and polarity = None.
  • QTOF MS2 spectra carry a precursor reference but not a decoded precursor m/z (QTFL RawData/DDA is not yet decoded).
  • .qgd polarity is not populated; no polarity bit has been found in the scan header or Spectrum Index stream.
  • PDA/chromatogram stream decoding (bit-packed delta encoding) is not yet solved.

See Known limitations for the full detail behind each of these.