Package: FastRet
Title: Retention Time Prediction in Liquid Chromatography
Version: 1.3.0
Authors@R: c(
    person(given = "Tobias", family = "Schmidt", role = c("aut", "cre", "cph"), email = "tobias.schmidt331@gmail.com", comment = c(ORCID = "0000-0001-9681-9253")),
    person(given = "Christian", family = "Amesoeder", role = c("aut", "cph"), email = "christian-amesoeder@web.de", comment = c(ORCID = "0000-0002-1668-8351")),
    person(given = "Marian", family = "Schoen", role = c("aut", "cph"), email = "marian.schoen@klinik.uni-regensburg.de"),
    person(given = "Fadi", family = "Fadil", role = c("ctb", "cph"), email = "fadi.fadil@klinik.uni-regensburg.de", comment = c(ORCID = "0000-0002-9532-1901")),
    person(given = "Katja", family = "Dettmer", role = c("ths", "cph"), email = "Katja.Dettmer@klinik.uni-regensburg.de", comment = c(ORCID = "0000-0001-7337-2380")),
    person(given = "Peter", family = "Oefner", role = c("ths", "cph"), email = "Peter.Oefner@klinik.uni-regensburg.de", comment = c(ORCID = "0000-0002-1499-3977"))
    )
Description: A framework for predicting retention times in liquid
    chromatography. Users can train custom models for specific
    chromatography columns, predict retention times using existing models,
    or adjust existing models to account for altered experimental
    conditions. The provided functionalities can be accessed either via
    the R console or via a graphical user interface. Related work: Bonini
    et al. (2020) <doi:10.1021/acs.analchem.9b05765>.
License: GPL-3
Language: en-US
URL: https://github.com/spang-lab/FastRet/,
        https://spang-lab.github.io/FastRet/
BugReports: https://github.com/spang-lab/FastRet/issues
biocViews: Retention, Time, Chromotography, LC-MS
Encoding: UTF-8
RoxygenNote: 7.2.2
Depends: R (>= 4.1.0)
Imports: bslib, cluster, data.table, DT, future, ggplot2, glmnet,
        htmltools, openxlsx, promises, rcdk, rlang, shiny (>= 1.8.1),
        shinyhelper, shinyjs, withr, xgboost
Suggests: callr, caret, cli, devtools, knitr, languageserver, lintr,
        pkgdown, pkgbuild, pkgload, rmarkdown, servr, tibble, testthat
        (>= 3.0.0), toscutil, usethis
LazyData: true
Config/testthat/edition: 3
Config/testthat/parallel: true
Config/testthat/start-first: getCDs, parLapply2, get_predictors,
        plot_frm, train_frm-lasso, train_frm-gbtree, fit_gbtree
NeedsCompilation: no
Packaged: 2025-12-17 23:16:46 UTC; tobi
Author: Tobias Schmidt [aut, cre, cph] (ORCID:
    <https://orcid.org/0000-0001-9681-9253>),
  Christian Amesoeder [aut, cph] (ORCID:
    <https://orcid.org/0000-0002-1668-8351>),
  Marian Schoen [aut, cph],
  Fadi Fadil [ctb, cph] (ORCID: <https://orcid.org/0000-0002-9532-1901>),
  Katja Dettmer [ths, cph] (ORCID:
    <https://orcid.org/0000-0001-7337-2380>),
  Peter Oefner [ths, cph] (ORCID:
    <https://orcid.org/0000-0002-1499-3977>)
Maintainer: Tobias Schmidt <tobias.schmidt331@gmail.com>
Repository: CRAN
Date/Publication: 2025-12-17 23:40:02 UTC
Built: R 4.6.0; ; 2026-04-25 12:59:28 UTC; unix
