Package: FastRet
Title: Retention Time Prediction in Liquid Chromatography
Version: 1.5.2
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("aut", "cph"), email = "fadi.fadil@klinik.uni-regensburg.de", comment = c(ORCID = "0000-0002-9532-1901")),
    person(given = "Katja", family = "Dettmer", role = c("aut", "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. For details see Fadil et al. (2026)
        <doi:10.1021/acs.jcim.6c01344>. 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, Chromatography, LC-MS
Encoding: UTF-8
Roxygen: list(markdown = TRUE)
RoxygenNote: 7.3.3
Depends: R (>= 4.1.0)
Imports: bslib, cluster, data.table, DBI, DT, future (>= 1.40.0),
        ggplot2, glmnet, htmltools, openxlsx, promises, rcdk, rlang,
        RSQLite, shiny (>= 1.8.1), shinyhelper, shinyjs, withr, xgboost
Suggests: callr, caret, chromote, cli, devtools, knitr, languageserver,
        lintr, pkgdown, pkgbuild, pkgload, rmarkdown, servr,
        shinytest2, 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
Config/pak/sysreqs: cmake make default-jdk libicu-dev libpng-dev
        libuv1-dev zlib1g-dev
Repository: https://spang-lab.r-universe.dev
Date/Publication: 2026-10-05 14:47:48 UTC
RemoteUrl: https://github.com/spang-lab/FastRet
RemoteRef: HEAD
RemoteSha: d691c0370e00842eaf3c91eef2969770076f153a
NeedsCompilation: no
Packaged: 2026-10-05 17:35:07 UTC; root
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 [aut, cph] (ORCID: <https://orcid.org/0000-0002-9532-1901>),
  Katja Dettmer [aut, 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>