feat(python): expose raw profile spectra via RawFile.profile()#1
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oskarsari wants to merge 1 commit into
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feat(python): expose raw profile spectra via RawFile.profile()#1oskarsari wants to merge 1 commit into
RawFile.profile()#1oskarsari wants to merge 1 commit into
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The Rust core already decodes profile data (ScanDataPacket.profile, Profile::to_mz_intensity) but the Python bindings surfaced centroids only. Add RawFile.profile(scan_number) -> (mz, intensity) NumPy arrays, converting the frequency-domain bins with the scan event's calibration coefficients; returns empty arrays for centroid-only scans.
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What
Adds
RawFile.profile(scan_number) -> (mz: float64[:], intensity: float64[:])to the Python bindings. The frequency-domain profile bins are converted to m/z via the scan event's calibration coefficients; centroid-only scans return empty arrays.Why
The Rust core already decodes profile data (
ScanDataPacket.profile,Profile::to_mz_intensity), but the PythonRawFileexposed centroids only (peaks()/scan()). This surfaces the raw profile to Python without dropping to Rust or round-tripping through mzML.How
Thin wrapper mirroring
peaks(): locks the shared source, callsreader.read_scan(...), andProfile::to_mz_intensitywith the scan event's coefficients.Testing
cargo fmt --all -- --check,cargo clippy --all-targets -- -D warnings, andcargo testpass. Spot-checked on a Q Exactive file: the non-zero profile (point count and intensities) matches an independent reference reader.Happy to file a tracking issue first if you prefer issue-before-PR for new API; it's a small additive wrapper.
Checklist
[Unreleased])