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massSight 0.4.0
- Updated vignettes with improved documentation and examples
- Refactored ml_match function for better performance
- Removed deprecated functions
- Updated installation instructions in README
massSight 0.3.0
- Changed
auto_combine() to mass_combine()
- Fixed bug in
auto_combine() that prevented combining MSObjects with no labeled metabolites
- Fixed bug in
auto_combine() that prevented combining MSObjects with no intensity column
- Added linear smoothing for MZ drift
- Added linear smoothing for RT drift
- Added
pref argument to mass_combine() to allow for pool reference based alignment
- Enhanced
get_unique_matches() with additional metadata columns (MZ, RT, Metabolite)
- Added Shiny app interface via
run_massSight_app()
- Improved Bayesian optimization in mass_combine
- Added comprehensive test suite for mass_combine functionality
- Code reformatting across multiple files for better readability and maintainability
- Enhanced
ml_match() with advanced machine learning-based metabolite matching features
- Added improved feature engineering for more accurate metabolite matching
- Added semi-supervised learning capabilities to
ml_match() for better performance with limited labeled data
- Added configurable options for intensity-based feature usage in matching algorithms
- Added vignettes
massSight 0.2.2
- Working
auto_scale() function for the scaling of metabolite features
- Fixed logging feature for
auto_combine()
massSight 0.2.1
- Fixed bug in
final_plots() that prevented the display of all matched metabolites
- Removed pre-isolation matching from
auto_combine()
massSight 0.2.0
- Added more robust plotting features
-
auto_combine() output can now be used as input for future auto_combine() calls
- Ported
get_vectors() to C++