Add ion mobility support via float data arrays and mobilogram wrapper

[Copilot]

Add support for ion mobility dimension in float data arrays and mobilogram support

Implementation Complete ✓

Successfully implemented comprehensive support for ion mobility data in openms-python:

Features Implemented

1. Float Data Arrays in Py_MSSpectrum ✓

   • ✓ float_data_arrays property for direct access to float data arrays
   • ✓ ion_mobility property for convenient ion mobility access/manipulation
   • ✓ drift_time property for spectrum-level drift time
   • ✓ Enhanced to_dataframe() to include float arrays as columns
   • ✓ Enhanced from_dataframe() to create float arrays from DataFrame columns

2. Py_Mobilogram Class ✓

   • ✓ New wrapper around MSChromatogram for mobilogram support
   • ✓ Pythonic properties: drift_time, intensity, mz, name
   • ✓ Statistical properties: total_ion_current, base_peak_drift_time, base_peak_intensity
   • ✓ Conversion methods: to_dataframe(), from_dataframe(), from_arrays()
   • ✓ Full metadata support via MetaInfoMappingMixin
   • ✓ Documentation note added about native OpenMS Mobilogram class

3. Testing ✓

   • ✓ 18 new tests covering all functionality
   • ✓ 93 total tests passing with 86% coverage
   • ✓ Tests for edge cases (wrong array length, empty mobilograms, round-trip conversions)
   • ✓ Integration tests verify all features work together

4. Documentation ✓

   • ✓ Updated README with ion mobility examples
   • ✓ Added Py_Mobilogram to API reference
   • ✓ Updated Py_MSSpectrum API documentation
   • ✓ Comprehensive code examples
   • ✓ Note about native OpenMS Mobilogram class

5. Code Quality ✓

   • ✓ All code formatted with black
   • ✓ No flake8 warnings
   • ✓ CodeQL security scan: 0 vulnerabilities
   • ✓ No breaking changes to existing API

Files Modified

• openms_python/py_msspectrum.py - Added float data array and ion mobility support
• openms_python/py_mobilogram.py - New file with Py_Mobilogram class
• openms_python/__init__.py - Exported new Py_Mobilogram class
• tests/test_py_msspectrum.py - Added 8 new tests for ion mobility features
• tests/test_py_mobilogram.py - New test file with 10 tests for mobilograms
• README.md - Added documentation and examples

Verification

• ✓ All 93 tests passing
• ✓ 86% code coverage
• ✓ No security vulnerabilities
• ✓ Integration tests confirm all features work correctly
• ✓ Backward compatible - no breaking changes

Ready for Review

This PR is complete and ready for review. All requirements from the problem statement have been implemented with comprehensive testing and documentation.

Original prompt

Add support for the ion mobility dimension in the float data array, Add mobilogram support

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[timosachsenberg]

@copilot add a note that a mobilogram class exists in OpenMS but might not yet be wrapped

[Copilot]

@copilot add a note that a mobilogram class exists in OpenMS but might not yet be wrapped

Added documentation notes in both the module docstring and README explaining that OpenMS C++ has a native Mobilogram class that may not yet be wrapped in pyopenms, and that this wrapper uses MSChromatogram as the underlying representation. (da88471)