specProc: Preprocessing Tools for Laser-Induced Breakdown Spectroscopy
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'.
| Version: | 0.8.3 |
| Depends: | R (≥ 4.1.0) |
| Imports: | dplyr, ggplot2, lifecycle, magrittr, MASS, minpack.lm, moments, pls, Rcpp, rlang, robustbase, tibble, tidyr |
| LinkingTo: | Rcpp, RcppEigen |
| Suggests: | bslib, cellWise, cli, ConfidenceEllipse, dials, embed, generics, ggsci, HotellingEllipse (≥ 1.3.0), knitr, mixOmics, parsnip, patchwork, plotly, plsmod, prospectr, purrr, recipes (≥ 1.1.0), rmarkdown, ropls, rospca, rsample, scales (≥ 1.3.0), shiny, spelling, testthat (≥ 3.0.0), tune, workflows, XICOR, xml2, yardstick |
| Published: | 2026-10-15 |
| DOI: | 10.32614/CRAN.package.specProc |
| Author: | Christian L. Goueguel
 [aut, cre] |
| Maintainer: | Christian L. Goueguel <christian.goueguel at gmail.com> |
| BugReports: | https://github.com/ChristianGoueguel/specProc/issues |
| License: | MIT + file LICENSE |
| URL: | https://github.com/ChristianGoueguel/specProc, https://christiangoueguel.com/specProc/ |
| NeedsCompilation: | yes |
| Language: | en-US |
| Materials: | README, NEWS |
| CRAN checks: | specProc results |
Documentation:
| Reference manual: | specProc.html , specProc.pdf |
| Vignettes: |
3. Calibration curves and figures of merit (source, R code) 1. Fitting emission lines (source, R code) 4. Plasma diagnostics (source, R code) 2. Preprocessing with recipe steps (source, R code) |
Downloads:
| Package source: | specProc_0.8.3.tar.gz |
| Windows binaries: | r-devel: specProc_0.8.3.zip, r-release: specProc_0.8.3.zip, r-oldrel: specProc_0.8.3.zip |
| macOS binaries: | r-release (arm64): specProc_0.8.3.tgz, r-oldrel (arm64): specProc_0.8.3.tgz, r-release (x86_64): specProc_0.8.3.tgz, r-oldrel (x86_64): specProc_0.8.3.tgz |
Linking:
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