{ "info": { "author": "", "author_email": "", "bugtrack_url": null, "classifiers": [], "description": "# psims\nPrototype work for a unified API for writing PSIMS standardized XML documents, currently just mzML and MzIdentML\n\nSee the [Documenation](https://mobiusklein.github.io/psims) for more information\n\n## mzML Minimal Example\n\n```python\nfrom psims.mzml.writer import MzMLWriter\n\n# Load the data to write\nscans = get_scan_data()\n\nwith MzMLWriter(open(\"out.mzML\", 'wb')) as out:\n # Add default controlled vocabularies\n out.controlled_vocabularies()\n # Open the run and spectrum list sections\n with out.run(id=\"my_analysis\"):\n spectrum_count = len(scans) + sum([len(products) for _, products in scans])\n with out.spectrum_list(count=spectrum_count):\n for scan, products in scans:\n # Write Precursor scan\n out.write_spectrum(\n scan.mz_array, scan.intensity_array,\n id=scan.id, params=[\n \"MS1 Spectrum\",\n {\"ms level\": 1},\n {\"total ion current\": sum(scan.intensity_array)}\n ])\n # Write MSn scans\n for prod in products:\n out.write_spectrum(\n prod.mz_array, prod.intensity_array,\n id=prod.id, params=[\n \"MSn Spectrum\",\n {\"ms level\": 2},\n {\"total ion current\": sum(prod.intensity_array)}\n ],\n # Include precursor information\n precursor_information={\n \"mz\": prod.precursor_mz,\n \"intensity\": prod.precursor_intensity,\n \"charge\": prod.precursor_charge,\n \"scan_id\": prod.precursor_scan_id\n })\n```\n\n## Citing\n\nIf you use `psims` in an academic project, please cite:\n\n Klein, J. A., & Zaia, J. (2018). psims - A declarative writer for mzML and mzIdentML for Python. 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