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FastRet: Retention Time Prediction in Liquid Chromatography (original) (raw)

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>.

Version: 1.1.4
Depends: R (≥ 4.1.0)
Imports: bslib, caret, cluster, data.table, digest, DT, future, ggplot2, glmnet, htmltools, promises, rcdk, readxl, shiny (≥ 1.8.1), shinybusy, shinyhelper, shinyjs, xgboost, xlsx
Suggests: cli, devtools, knitr, languageserver, lintr, pkgdown, pkgbuild, pkgload, rlang, rmarkdown, servr, tibble, testthat (≥ 3.0.0), toscutil, usethis, withr
Published: 2025-02-10
DOI: 10.32614/CRAN.package.FastRet
Author: Christian AmesoederORCID iD [aut, cph], Marian Schoen [aut, cph], Tobias Schmidt ORCID iD [aut, cre, cph], Fadi Fadil ORCID iD [ctb, cph], Katja Dettmer ORCID iD [ths, cph], Peter Oefner ORCID iD [ths, cph]
Maintainer: Tobias Schmidt <tobias.schmidt331 at gmail.com>
BugReports: https://github.com/spang-lab/FastRet/issues
License: GPL-3
URL: https://github.com/spang-lab/FastRet/,https://spang-lab.github.io/FastRet/
NeedsCompilation: no
Language: en-US
Materials: README, NEWS
CRAN checks: FastRet results

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