BREAKING CHANGES:
- Single-spectrum fitting only (enforces exactly one row selected)
- Gauss fitting now uses FWHM parameter instead of Gaussian width sigma
- Removed multi-row batch processing capability
NEW FEATURES:
- Generic model architecture: arbitrary number of peaks (determined by length of FitParameter.peakArea)
- Full Shirley background support for both Gaussian and Pseudo-Voigt peak shapes
- Comprehensive parameter validation system with detailed error messages
- Support for shared vs per-peak Shirley K parameters
- New fitting modes: 'positionShirley', 'widthShirley', 'widthPositionShirley'
- New custom mode: 'TwoSpinOrbitDoubletPseudoVoigtShirley'
- Automatic field name typo correction ('Bond' → 'Bound')
- Enhanced results export: now includes peakEta and peakShirleyK columns
REFACTORING:
- Centralized peak and background equations in helper functions
- gaussPeak(), lorentzPeak(), pseudoVoigtPeak()
- linearBackground(), activeShirleyBackgroundFwhm()
- fwhm2w() conversion utility
- Extracted model generation to genericModelGenerator()
- Modular validation helpers: checkFieldDimension(), checkBoundsPair()
- Standardized parameter vector layouts documented for all mode/background/peak-type combinations
- Improved column resizing logic with resizeColumnHelper()
- Enhanced plotting integration with nappPlot.m and nappAddFitToPlot.m
ARCHITECTURE:
- Unified parameter extraction for all fitting modes in centralized switch-case structure
- Consistent FWHM-based width parameterization across all peak types
- Mode-specific Shirley K sizing (scalar for shared modes, array for per-peak modes)
- Comprehensive inline documentation of parameter vector layouts (50+ combinations)
IMPROVEMENTS:
- Backward compatibility for 'gauss' width mode (auto-converts to FWHM)
- Robust bounds checking with detailed diagnostic messages
- Enhanced figure generation: residuals plot + fit visualization in tiledlayout
- Better error handling for empty/malformed data structures
- NaN-padded result arrays for variable peak counts
FILE SIZE: ~73KB → ~152KB (107% increase due to comprehensive documentation and generic architecture)
input_table so that string variables are changed as cellstr and
multicolumn variables (e.g., scientaEkinRange_eV) are splitted into
independent variables. 2) we now support when there is no dataset columns (arrays) by creating a dummy dataset called DS_EMPTY. This is required to create a new h5 file for the first time using h5create.
bartels-rausch
florez_j