specProc
Tools for exploring, preprocessing and modeling spectroscopic data, developed for laser-induced breakdown spectroscopy (LIBS) and also applicable to other techniques such as Raman, infrared, and inductively coupled plasma optical emission spectroscopy. Covers the workflow from raw spectra to calibrated results: peak finding and fitting, wavelength calibration, baseline correction, normalization and scaling, orthogonal signal correction including orthogonal partial least squares (OPLS; Trygg and Wold (2002) <doi:10.1002/cem.695>), calibration transfer, calibration curves and figures of merit, and plasma diagnostics (Boltzmann and Saha-Boltzmann plots, Stark broadening). Includes robust tools for outlier detection and exploration: robust principal component analysis (Hubert, Rousseeuw and Vanden Branden (2005) <doi:10.1198/004017004000000563>), detection of deviating cells (Rousseeuw and Van den Bossche (2018) <doi:10.1080/00401706.2017.1340909>), PCA with cellwise outliers and missing values (MacroPCA; Hubert, Rousseeuw and Van den Bossche (2019) <doi:10.1080/00401706.2018.1562989>), robust transformations to central normality (Raymaekers and Rousseeuw (2021) <doi:10.1007/s10994-021-05960-5>), and self-organizing maps (Kohonen (1982) <doi:10.1007/BF00337288>). Preprocessing steps are also available as 'recipes' steps for 'tidymodels' workflows. Computationally intensive steps are implemented in 'C++' via 'Rcpp' and 'RcppEigen'.
- Detecting Deviating Data Cells
- MacroPCA: An All-in-One PCA Method Allowing for Missing Values as Well as Cellwise and Rowwise Outliers
- Orthogonal projections to latent structures (O‐PLS)
- ROBPCA: A New Approach to Robust Principal Component Analysis
- Self-organized formation of topologically correct feature maps
- Transforming variables to central normality
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