Package: specProc
Type: Package
Title: Preprocessing Tools for Laser-Induced Breakdown Spectroscopy
Version: 0.8.3.9000
Authors@R: 
    person("Christian L.", "Goueguel", , "christian.goueguel@gmail.com",
           role = c("aut", "cre"),
           comment = c(ORCID = "https://orcid.org/0000-0003-0521-3446"))
Description: 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>),
        wavelength selection (variable importance in projection,
        selectivity ratio, interval partial least squares), 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>), robust partial least squares
        regression (Hubert and Vanden Branden (2003)
        <doi:10.1002/cem.822>) and principal component regression
        (Hubert and Verboven (2003) <doi:10.1002/cem.783>) with their
        robust cross-validation (Engelen and Hubert (2005)
        <doi:10.1016/j.aca.2005.01.015>), robust classification by
        SIMCA (Vanden Branden and Hubert (2005)
        <doi:10.1016/j.chemolab.2005.03.002>) and discriminant analysis
        (Hubert and Van Driessen (2004)
        <doi:10.1016/S0167-9473(02)00299-2>), 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, and
        the robust models as 'parsnip' models and engines, for
        'tidymodels' workflows. Computationally intensive steps are
        implemented in 'C++' via 'Rcpp' and 'RcppEigen'.
License: MIT + file LICENSE
Encoding: UTF-8
LazyData: true
LazyDataCompression: xz
Depends: R (>= 4.1.0)
Imports: dplyr, ggplot2 (>= 3.5.0), ggrepel, lifecycle, magrittr, MASS,
        minpack.lm, moments, pls, Rcpp, rlang, robustbase, tibble,
        tidyr
Suggests: bslib, cellWise, cli, ConfidenceEllipse, dials, embed,
        future, future.apply, generics, HotellingEllipse (>= 1.3.0),
        knitr, mixOmics, parsnip (>= 1.0.0), patchwork, plotly, plsmod,
        prospectr, purrr, ragg, recipes (>= 1.1.0), rmarkdown, ropls,
        rospca, rsample, scales (>= 1.3.0), shiny, spelling, testthat
        (>= 3.0.0), tune, workflows, XICOR, xml2, yardstick
VignetteBuilder: knitr
LinkingTo: Rcpp, RcppEigen
Roxygen: list(markdown = TRUE)
Config/testthat/edition: 3
URL: https://github.com/ChristianGoueguel/specProc,
        https://christiangoueguel.com/specProc/
BugReports: https://github.com/ChristianGoueguel/specProc/issues
Language: en-US
Config/roxygen2/version: 8.1.0
Config/pak/sysreqs: libicu-dev
Repository: https://christiangoueguel.r-universe.dev
Date/Publication: 2026-10-25 16:41:37 UTC
RemoteUrl: https://github.com/ChristianGoueguel/specProc
RemoteRef: HEAD
RemoteSha: cf7940018e8cc4a2d9553ca6ff365e60cf0d35ba
NeedsCompilation: yes
Packaged: 2026-10-25 17:01:27 UTC; root
Author: Christian L. Goueguel [aut, cre] (ORCID:
    <https://orcid.org/0000-0003-0521-3446>)
Maintainer: Christian L. Goueguel <christian.goueguel@gmail.com>