mzML export

The to_mzml example writes a minimal HUPO mzML 1.1 document covering the scans in a RAW file. It is also exposed as a method on the Python RawFile:

import opentfraw

raw = opentfraw.RawFile("run.raw")
raw.to_mzml("run.mzML")

The output is intentionally minimal: spectrum index, scan headers, m/z + intensity arrays (base64 + zlib), and the filter string. It validates against the PSI-MS mzML 1.1 schema and is suitable as a bridge into existing mzML-based pipelines. It does not aim to populate every optional controlled-vocabulary annotation the schema permits; it covers the core scan and peak data plus the vendor metadata OpenTFRaw decodes directly from the binary.

OpenTFRaw's goal is direct, open access to the RAW binary and a faithful open-standard mzML rendering of it.